Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 8:16: 2 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 40 40 11 1644 1644 249 Max 41 41 12 1651 1651 256 Sum 2917 2917 847 118597 118597 18159 bravais-lattice index = 14 lattice parameter (alat) = 11.5385 a.u. unit-cell volume = 1227.5148 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 74.00 number of Kohn-Sham states= 88 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)= 11.538454 celldm(2)= 1.000000 celldm(3)= 0.922683 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.499998 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.499998 0.866027 0.000000 ) a(3) = ( 0.000000 0.000000 0.922683 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577347 -0.000000 ) b(2) = ( 0.000000 1.154699 -0.000000 ) b(3) = ( 0.000000 0.000000 1.083796 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ru read from file: /users/gautes/Pseudo/Ru.rel-pbe-oncvpsp.UPF MD5 check sum: 58833c0d2965a9b0fe5de673113ce18e Pseudo is Norm-conserving, Zval = 16.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1584 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 Cl 7.00 35.45300 Cl( 1.00) Ru 16.00 101.07000 Ru( 1.00) 4 Sym. Ops., with inversion, found ( 2 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 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4613416 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4613416 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2709489), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5418978), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886747 -0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2886747 0.2709489), wk = 0.0625000 k( 6) = ( 0.0000000 0.2886747 -0.5418978), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5773495 0.0000000), wk = 0.0156250 k( 8) = ( 0.0000000 -0.5773495 0.2709489), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5773495 -0.5418978), wk = 0.0156250 k( 10) = ( 0.2500000 0.1443368 -0.0000000), wk = 0.0312500 k( 11) = ( 0.2500000 0.1443368 0.2709489), wk = 0.0625000 k( 12) = ( 0.2500000 0.1443368 -0.5418978), wk = 0.0312500 k( 13) = ( 0.2500000 0.4330115 -0.0000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.4330115 0.2709489), wk = 0.0625000 k( 15) = ( 0.2500000 0.4330115 -0.5418978), wk = 0.0312500 k( 16) = ( 0.2500000 -0.4330127 0.0000000), wk = 0.0312500 k( 17) = ( 0.2500000 -0.4330127 0.2709489), wk = 0.0625000 k( 18) = ( 0.2500000 -0.4330127 -0.5418978), wk = 0.0312500 k( 19) = ( 0.2500000 -0.1443380 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.1443380 0.2709489), wk = 0.0625000 k( 21) = ( 0.2500000 -0.1443380 -0.5418978), wk = 0.0312500 k( 22) = ( -0.5000000 -0.2886736 0.0000000), wk = 0.0156250 k( 23) = ( -0.5000000 -0.2886736 0.2709489), wk = 0.0312500 k( 24) = ( -0.5000000 -0.2886736 -0.5418978), wk = 0.0156250 k( 25) = ( -0.5000000 0.0000012 0.0000000), wk = 0.0312500 k( 26) = ( -0.5000000 0.0000012 0.2709489), wk = 0.0625000 k( 27) = ( -0.5000000 0.0000012 -0.5418978), wk = 0.0312500 k( 28) = ( -0.5000000 -0.8660230 0.0000000), wk = 0.0156250 k( 29) = ( -0.5000000 -0.8660230 0.2709489), wk = 0.0312500 k( 30) = ( -0.5000000 -0.8660230 -0.5418978), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 10) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0312500 k( 11) = ( 0.2500000 -0.0000000 0.2500000), wk = 0.0625000 k( 12) = ( 0.2500000 -0.0000000 -0.5000000), wk = 0.0312500 k( 13) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 15) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k( 17) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0625000 k( 18) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 19) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 21) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 22) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k( 23) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 24) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k( 25) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0312500 k( 26) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0625000 k( 27) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 28) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 29) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 30) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 118597 G-vectors FFT dimensions: ( 72, 72, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.57 Mb ( 424, 88) NL pseudopotentials 0.88 Mb ( 212, 272) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1651) G-vector shells 0.01 Mb ( 846) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.28 Mb ( 424, 352) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.73 Mb ( 272, 2, 88) Arrays for rho mixing 0.63 Mb ( 5184, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 73.99841, renormalised to 74.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 5.0 secs per-process dynamical memory: 49.8 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.9 total cpu time spent up to now is 19.1 secs total energy = -583.72462573 Ry Harris-Foulkes estimate = -584.90333571 Ry estimated scf accuracy < 1.46360755 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-03, avg # of iterations = 3.1 total cpu time spent up to now is 34.1 secs total energy = -582.72367790 Ry Harris-Foulkes estimate = -586.61898526 Ry estimated scf accuracy < 13.16147669 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-03, avg # of iterations = 3.0 total cpu time spent up to now is 47.1 secs total energy = -584.60080576 Ry Harris-Foulkes estimate = -584.63073167 Ry estimated scf accuracy < 0.11612186 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-04, avg # of iterations = 3.3 total cpu time spent up to now is 57.9 secs total energy = -584.61017580 Ry Harris-Foulkes estimate = -584.61275029 Ry estimated scf accuracy < 0.00799463 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-05, avg # of iterations = 6.5 total cpu time spent up to now is 72.9 secs total energy = -584.61192127 Ry Harris-Foulkes estimate = -584.61207697 Ry estimated scf accuracy < 0.00051369 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.94E-07, avg # of iterations = 3.9 total cpu time spent up to now is 84.8 secs total energy = -584.61197016 Ry Harris-Foulkes estimate = -584.61201744 Ry estimated scf accuracy < 0.00011278 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-07, avg # of iterations = 2.0 total cpu time spent up to now is 95.5 secs total energy = -584.61199316 Ry Harris-Foulkes estimate = -584.61199492 Ry estimated scf accuracy < 0.00000365 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.93E-09, avg # of iterations = 2.3 total cpu time spent up to now is 107.1 secs total energy = -584.61199385 Ry Harris-Foulkes estimate = -584.61199401 Ry estimated scf accuracy < 0.00000041 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.60E-10, avg # of iterations = 2.0 total cpu time spent up to now is 118.3 secs total energy = -584.61199395 Ry Harris-Foulkes estimate = -584.61199397 Ry estimated scf accuracy < 0.00000005 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.49E-11, avg # of iterations = 2.0 total cpu time spent up to now is 129.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14839 PWs) bands (ev): -66.0359 -66.0359 -65.9979 -65.9979 -38.6922 -38.6922 -38.5753 -38.5753 -35.7010 -35.7010 -35.4575 -35.4575 -35.3157 -35.3157 -35.2581 -35.2581 -10.5356 -10.5356 -9.6331 -9.6331 -9.6233 -9.6233 -9.4662 -9.4662 -9.3874 -9.3874 -9.3588 -9.3588 -0.9020 -0.9020 -0.2168 -0.2168 -0.2066 -0.2066 -0.1942 -0.1942 0.7968 0.7968 0.8419 0.8419 1.5146 1.5146 1.8804 1.8804 1.9152 1.9152 1.9184 1.9184 1.9617 1.9617 2.0270 2.0270 2.1086 2.1086 2.3707 2.3707 3.2512 3.2512 3.4557 3.4557 3.5753 3.5753 3.7238 3.7238 3.7482 3.7482 4.7938 4.7938 4.8145 4.8145 5.7593 5.7593 5.8512 5.8512 6.5724 6.5724 6.9515 6.9515 7.0437 7.0437 8.0858 8.0858 8.1082 8.1082 11.2456 11.2456 12.5420 12.5420 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 0.1390 0.1390 0.0002 0.0002 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 0.2709 ( 14820 PWs) bands (ev): -66.0303 -66.0303 -66.0035 -66.0035 -38.6735 -38.6735 -38.5910 -38.5910 -35.6680 -35.6680 -35.4960 -35.4960 -35.3074 -35.3074 -35.2666 -35.2666 -10.3950 -10.3950 -9.6438 -9.6438 -9.5934 -9.5934 -9.5845 -9.5845 -9.4213 -9.4213 -9.3969 -9.3969 -0.5714 -0.5714 0.0193 0.0193 0.0328 0.0328 0.2136 0.2136 0.7862 0.7862 0.8191 0.8191 1.1360 1.1360 1.3051 1.3051 1.3128 1.3128 1.4842 1.4842 1.5039 1.5039 2.4995 2.4995 2.5348 2.5348 2.7416 2.7416 2.7748 2.7748 3.2646 3.2646 3.6546 3.6546 3.7387 3.7387 4.0477 4.0477 4.9678 4.9678 5.0368 5.0368 5.6548 5.6548 5.7293 5.7293 5.9830 5.9830 7.2995 7.2995 7.3492 7.3492 8.1017 8.1017 8.1250 8.1250 11.9155 11.9155 12.7593 12.7593 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 0.9972 0.9972 0.5942 0.5942 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 0.0000-0.5419 ( 14886 PWs) bands (ev): -66.0169 -66.0169 -66.0169 -66.0169 -38.6308 -38.6308 -38.6308 -38.6308 -35.5849 -35.5849 -35.5849 -35.5849 -35.2871 -35.2871 -35.2871 -35.2871 -10.0365 -10.0365 -10.0365 -10.0365 -9.5053 -9.5053 -9.5053 -9.5053 -9.4904 -9.4904 -9.4904 -9.4904 0.2589 0.2589 0.2589 0.2589 0.6561 0.6561 0.6561 0.6561 0.6702 0.6702 0.6702 0.6702 0.9055 0.9055 0.9055 0.9055 0.9166 0.9166 0.9166 0.9166 1.2869 1.2869 1.2869 1.2869 2.8570 2.8570 2.8570 2.8570 3.3868 3.3868 3.3868 3.3868 3.4390 3.4390 3.4390 3.4390 4.8544 4.8544 4.8544 4.8544 5.3260 5.3260 5.3260 5.3260 5.4382 5.4382 5.4382 5.4382 7.9125 7.9125 7.9125 7.9125 7.9245 7.9245 7.9245 7.9245 12.9500 12.9500 12.9500 12.9500 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 14862 PWs) bands (ev): -66.0359 -66.0359 -65.9979 -65.9979 -38.6922 -38.6922 -38.5754 -38.5754 -35.7010 -35.7010 -35.4575 -35.4575 -35.3158 -35.3158 -35.2581 -35.2581 -10.4474 -10.4474 -9.6417 -9.6417 -9.6352 -9.6352 -9.4870 -9.4870 -9.4381 -9.4381 -9.3916 -9.3916 -0.7946 -0.7946 -0.1823 -0.1823 -0.0774 -0.0774 0.0184 0.0184 0.8356 0.8356 0.9037 0.9037 1.3046 1.3046 1.6312 1.6312 1.6598 1.6598 1.7765 1.7765 1.9521 1.9521 2.0307 2.0307 2.2311 2.2311 2.7440 2.7440 2.9668 2.9668 3.4118 3.4118 3.4706 3.4706 3.5667 3.5667 3.8140 3.8140 4.7923 4.7923 4.8207 4.8207 5.6196 5.6196 5.8363 5.8363 6.6177 6.6177 7.0585 7.0585 7.2536 7.2536 8.1413 8.1413 8.2638 8.2638 12.0102 12.0102 12.9476 12.9478 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 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2709 ( 14828 PWs) bands (ev): -66.0303 -66.0303 -66.0035 -66.0035 -38.6735 -38.6735 -38.5910 -38.5910 -35.6681 -35.6681 -35.4960 -35.4960 -35.3074 -35.3074 -35.2666 -35.2666 -10.3122 -10.3122 -9.6440 -9.6440 -9.6042 -9.6042 -9.5596 -9.5596 -9.5024 -9.5024 -9.4383 -9.4383 -0.5005 -0.5005 0.0215 0.0215 0.1104 0.1104 0.3879 0.3879 0.7676 0.7676 0.7957 0.7957 0.8285 0.8285 1.1227 1.1227 1.2834 1.2834 1.6087 1.6087 1.7710 1.7710 2.4854 2.4854 2.5339 2.5339 2.6049 2.6049 2.9168 2.9168 3.2725 3.2725 3.4271 3.4271 3.7131 3.7131 4.1970 4.1970 4.9755 4.9755 5.0663 5.0663 5.5403 5.5403 5.7085 5.7085 6.0592 6.0592 7.2517 7.2517 7.3003 7.3003 8.0788 8.0788 8.1227 8.1227 12.5887 12.5887 12.9249 12.9249 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 0.8709 0.8709 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.5419 ( 14836 PWs) bands (ev): -66.0169 -66.0169 -66.0169 -66.0169 -38.6307 -38.6307 -38.6307 -38.6307 -35.5849 -35.5849 -35.5849 -35.5849 -35.2870 -35.2870 -35.2870 -35.2870 -9.9716 -9.9716 -9.9715 -9.9715 -9.5527 -9.5527 -9.5508 -9.5508 -9.5175 -9.5175 -9.5157 -9.5157 0.1587 0.1587 0.1589 0.1589 0.4696 0.4696 0.4752 0.4752 0.6331 0.6331 0.6381 0.6381 0.9380 0.9380 0.9399 0.9399 1.1520 1.1520 1.1526 1.1526 1.3770 1.3770 1.3774 1.3774 3.0925 3.0925 3.1100 3.1100 3.2371 3.2371 3.2616 3.2616 3.4235 3.4235 3.4276 3.4276 4.9266 4.9266 4.9414 4.9414 5.2797 5.2797 5.3144 5.3144 5.4457 5.4457 5.4689 5.4689 7.6288 7.6288 7.6296 7.6296 7.8237 7.8237 7.8242 7.8242 13.1641 13.1642 13.1848 13.1848 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 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 = 0.0000-0.5773 0.0000 ( 14812 PWs) bands (ev): -66.0359 -66.0359 -65.9979 -65.9979 -38.6921 -38.6921 -38.5754 -38.5754 -35.7009 -35.7009 -35.4575 -35.4575 -35.3158 -35.3158 -35.2580 -35.2580 -10.3332 -10.3332 -9.6502 -9.6502 -9.6331 -9.6331 -9.6205 -9.6205 -9.4712 -9.4712 -9.3691 -9.3691 -0.7182 -0.7182 -0.0607 -0.0607 0.0859 0.0859 0.3011 0.3011 0.8974 0.8974 1.0075 1.0075 1.2303 1.2303 1.3367 1.3367 1.4245 1.4245 1.5713 1.5713 1.8299 1.8299 1.9378 1.9378 2.1603 2.1603 2.7262 2.7262 3.2710 3.2710 3.2852 3.2852 3.3264 3.3264 3.4733 3.4733 4.0326 4.0326 4.7891 4.7891 4.8228 4.8228 5.3707 5.3707 5.8140 5.8140 6.6442 6.6442 7.1459 7.1459 7.4906 7.4906 8.1536 8.1536 8.5460 8.5460 13.3207 13.3207 13.5206 13.5206 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 0.0029 0.0029 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 = 0.0000-0.5773 0.2709 ( 14806 PWs) bands (ev): -66.0303 -66.0303 -66.0035 -66.0035 -38.6735 -38.6735 -38.5910 -38.5910 -35.6681 -35.6681 -35.4960 -35.4960 -35.3074 -35.3074 -35.2665 -35.2665 -10.2033 -10.2033 -9.6439 -9.6439 -9.6309 -9.6309 -9.5964 -9.5964 -9.5347 -9.5347 -9.4775 -9.4775 -0.4398 -0.4398 0.1417 0.1417 0.3055 0.3055 0.3576 0.3576 0.6201 0.6201 0.6591 0.6591 0.9384 0.9384 1.0682 1.0682 1.1771 1.1771 1.5617 1.5617 2.0454 2.0454 2.3338 2.3338 2.3850 2.3850 2.5604 2.5604 2.8831 2.8831 3.3726 3.3726 3.4072 3.4072 3.8938 3.8938 4.2099 4.2099 4.9622 4.9622 5.0975 5.0975 5.3405 5.3405 5.7014 5.7014 6.1016 6.1016 7.2795 7.2795 7.3252 7.3252 8.0613 8.0613 8.0983 8.0983 12.4287 12.4287 13.3366 13.3366 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 0.9196 0.9196 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 = 0.0000-0.5773-0.5419 ( 14812 PWs) bands (ev): -66.0169 -66.0169 -66.0169 -66.0169 -38.6307 -38.6307 -38.6307 -38.6307 -35.5848 -35.5848 -35.5848 -35.5848 -35.2870 -35.2870 -35.2870 -35.2870 -9.8779 -9.8779 -9.8779 -9.8779 -9.6326 -9.6326 -9.6326 -9.6326 -9.5373 -9.5373 -9.5373 -9.5373 0.1613 0.1613 0.1613 0.1613 0.2897 0.2897 0.2897 0.2897 0.6090 0.6090 0.6090 0.6090 0.9405 0.9405 0.9405 0.9405 1.3526 1.3526 1.3526 1.3526 1.4237 1.4237 1.4237 1.4237 3.0812 3.0812 3.0812 3.0812 3.2449 3.2449 3.2449 3.2449 3.6058 3.6058 3.6058 3.6058 5.0215 5.0215 5.0215 5.0215 5.2438 5.2438 5.2438 5.2438 5.4348 5.4348 5.4348 5.4348 7.3968 7.3968 7.3968 7.3968 7.7116 7.7116 7.7116 7.7116 12.6170 12.6170 12.6170 12.6170 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1443-0.0000 ( 14862 PWs) bands (ev): -66.0359 -66.0359 -65.9979 -65.9979 -38.6922 -38.6922 -38.5754 -38.5754 -35.7010 -35.7010 -35.4575 -35.4575 -35.3158 -35.3158 -35.2581 -35.2581 -10.4474 -10.4474 -9.6417 -9.6417 -9.6352 -9.6352 -9.4870 -9.4870 -9.4381 -9.4381 -9.3916 -9.3916 -0.7946 -0.7946 -0.1823 -0.1823 -0.0774 -0.0774 0.0184 0.0184 0.8356 0.8356 0.9037 0.9037 1.3046 1.3046 1.6312 1.6312 1.6598 1.6598 1.7765 1.7765 1.9520 1.9520 2.0307 2.0307 2.2311 2.2311 2.7440 2.7440 2.9668 2.9668 3.4118 3.4118 3.4706 3.4706 3.5667 3.5667 3.8140 3.8140 4.7923 4.7923 4.8207 4.8207 5.6196 5.6196 5.8363 5.8363 6.6177 6.6177 7.0585 7.0585 7.2536 7.2536 8.1413 8.1413 8.2638 8.2638 12.0102 12.0102 12.9476 12.9477 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 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1443 0.2709 ( 14828 PWs) bands (ev): -66.0303 -66.0303 -66.0035 -66.0035 -38.6735 -38.6735 -38.5910 -38.5910 -35.6681 -35.6681 -35.4960 -35.4960 -35.3074 -35.3074 -35.2666 -35.2666 -10.3122 -10.3122 -9.6440 -9.6440 -9.6042 -9.6042 -9.5596 -9.5596 -9.5024 -9.5024 -9.4383 -9.4383 -0.5005 -0.5005 0.0215 0.0215 0.1104 0.1104 0.3879 0.3879 0.7676 0.7676 0.7957 0.7957 0.8285 0.8285 1.1227 1.1227 1.2834 1.2834 1.6087 1.6087 1.7710 1.7710 2.4854 2.4854 2.5339 2.5339 2.6049 2.6049 2.9168 2.9168 3.2725 3.2725 3.4271 3.4271 3.7131 3.7131 4.1970 4.1970 4.9755 4.9755 5.0663 5.0663 5.5403 5.5403 5.7085 5.7085 6.0592 6.0592 7.2517 7.2517 7.3003 7.3003 8.0788 8.0788 8.1227 8.1227 12.5887 12.5887 12.9249 12.9249 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 0.8709 0.8709 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1443-0.5419 ( 14836 PWs) bands (ev): -66.0169 -66.0169 -66.0169 -66.0169 -38.6307 -38.6307 -38.6307 -38.6307 -35.5849 -35.5849 -35.5849 -35.5849 -35.2870 -35.2870 -35.2870 -35.2870 -9.9716 -9.9716 -9.9715 -9.9715 -9.5527 -9.5527 -9.5508 -9.5508 -9.5175 -9.5175 -9.5157 -9.5157 0.1587 0.1587 0.1589 0.1589 0.4696 0.4696 0.4752 0.4752 0.6331 0.6331 0.6381 0.6381 0.9380 0.9380 0.9399 0.9399 1.1520 1.1520 1.1526 1.1526 1.3770 1.3770 1.3774 1.3774 3.0925 3.0925 3.1100 3.1100 3.2371 3.2371 3.2616 3.2616 3.4235 3.4235 3.4276 3.4276 4.9266 4.9266 4.9414 4.9414 5.2797 5.2797 5.3144 5.3144 5.4457 5.4457 5.4689 5.4689 7.6288 7.6288 7.6296 7.6296 7.8237 7.8237 7.8242 7.8242 13.1642 13.1642 13.1848 13.1848 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 14818 PWs) bands (ev): -66.0359 -66.0359 -65.9979 -65.9979 -38.6921 -38.6921 -38.5754 -38.5754 -35.7009 -35.7009 -35.4575 -35.4575 -35.3158 -35.3158 -35.2581 -35.2581 -10.3344 -10.3344 -9.6584 -9.6584 -9.6441 -9.6441 -9.5855 -9.5855 -9.4787 -9.4787 -9.3765 -9.3765 -0.6458 -0.6458 -0.0907 -0.0907 0.0929 0.0929 0.1948 0.1948 0.8783 0.8783 0.9628 0.9628 1.2285 1.2285 1.3502 1.3502 1.4388 1.4388 1.5475 1.5475 1.7807 1.7807 2.2061 2.2061 2.2603 2.2603 2.7693 2.7693 3.0255 3.0255 3.2551 3.2551 3.3107 3.3107 3.4411 3.4411 4.0464 4.0464 4.7911 4.7911 4.8235 4.8235 5.5128 5.5128 5.7207 5.7207 6.6766 6.6766 7.2051 7.2051 7.4102 7.4102 8.3099 8.3099 8.4251 8.4251 12.9349 12.9349 13.5170 13.5171 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 0.7343 0.7343 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.2709 ( 14848 PWs) bands (ev): -66.0303 -66.0303 -66.0035 -66.0035 -38.6736 -38.6736 -38.5910 -38.5910 -35.6681 -35.6681 -35.4960 -35.4960 -35.3074 -35.3074 -35.2666 -35.2666 -10.2053 -10.2053 -9.6407 -9.6407 -9.6278 -9.6278 -9.5895 -9.5895 -9.5220 -9.5220 -9.5016 -9.5016 -0.3784 -0.3784 0.0609 0.0609 0.2490 0.2490 0.4100 0.4100 0.6840 0.6840 0.7993 0.7993 0.8135 0.8135 0.8636 0.8636 1.2381 1.2381 1.7416 1.7416 1.9046 1.9046 2.3926 2.3926 2.4055 2.4055 2.4947 2.4947 3.0432 3.0432 3.2225 3.2225 3.3917 3.3917 3.9082 3.9082 4.2237 4.2237 4.9810 4.9810 5.0781 5.0781 5.4444 5.4444 5.6261 5.6261 6.1109 6.1109 7.2197 7.2197 7.2951 7.2951 8.0807 8.0807 8.1823 8.1823 12.5891 12.5891 13.0917 13.0917 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.5419 ( 14842 PWs) bands (ev): -66.0169 -66.0169 -66.0169 -66.0169 -38.6307 -38.6307 -38.6307 -38.6307 -35.5849 -35.5849 -35.5849 -35.5849 -35.2870 -35.2870 -35.2870 -35.2870 -9.8831 -9.8831 -9.8831 -9.8831 -9.6028 -9.6028 -9.6028 -9.6028 -9.5620 -9.5620 -9.5620 -9.5620 0.1830 0.1830 0.1830 0.1830 0.3810 0.3810 0.3810 0.3810 0.4351 0.4351 0.4351 0.4351 1.0836 1.0836 1.0836 1.0836 1.2485 1.2485 1.2485 1.2485 1.4306 1.4306 1.4306 1.4306 3.1271 3.1271 3.1271 3.1271 3.2084 3.2084 3.2084 3.2084 3.6071 3.6071 3.6071 3.6071 5.0439 5.0439 5.0439 5.0439 5.2423 5.2423 5.2423 5.2423 5.4170 5.4170 5.4170 5.4170 7.4689 7.4689 7.4689 7.4689 7.6513 7.6513 7.6513 7.6513 12.8229 12.8229 12.8229 12.8229 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4330 0.0000 ( 14818 PWs) bands (ev): -66.0359 -66.0359 -65.9979 -65.9979 -38.6921 -38.6921 -38.5754 -38.5754 -35.7009 -35.7009 -35.4575 -35.4575 -35.3158 -35.3158 -35.2581 -35.2581 -10.3342 -10.3342 -9.6633 -9.6633 -9.6373 -9.6373 -9.5876 -9.5876 -9.4782 -9.4782 -9.3771 -9.3771 -0.6479 -0.6479 -0.0854 -0.0854 0.0942 0.0942 0.1951 0.1951 0.8570 0.8570 0.9865 0.9865 1.2207 1.2207 1.3657 1.3657 1.4296 1.4296 1.5363 1.5363 1.7899 1.7899 2.2100 2.2100 2.2509 2.2509 2.7600 2.7600 3.0358 3.0358 3.2568 3.2568 3.3100 3.3100 3.4387 3.4387 4.0507 4.0507 4.7932 4.7932 4.8212 4.8212 5.5020 5.5020 5.7287 5.7287 6.6785 6.6785 7.2102 7.2102 7.4035 7.4035 8.3171 8.3171 8.4177 8.4177 12.9217 12.9217 13.5358 13.5358 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 0.6059 0.6059 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4330 0.2709 ( 14848 PWs) bands (ev): -66.0303 -66.0303 -66.0035 -66.0035 -38.6736 -38.6736 -38.5910 -38.5910 -35.6681 -35.6681 -35.4960 -35.4960 -35.3074 -35.3074 -35.2666 -35.2666 -10.2051 -10.2051 -9.6370 -9.6370 -9.6283 -9.6283 -9.5926 -9.5926 -9.5236 -9.5236 -9.5003 -9.5003 -0.3804 -0.3804 0.0651 0.0651 0.2516 0.2516 0.4119 0.4119 0.6935 0.6935 0.7961 0.7961 0.8068 0.8068 0.8595 0.8595 1.2353 1.2353 1.7463 1.7463 1.9026 1.9026 2.3721 2.3721 2.4082 2.4082 2.5074 2.5074 3.0340 3.0340 3.2285 3.2285 3.3955 3.3955 3.9124 3.9124 4.2243 4.2243 4.9852 4.9852 5.0739 5.0739 5.4366 5.4366 5.6315 5.6315 6.1123 6.1123 7.2251 7.2251 7.2881 7.2881 8.0716 8.0716 8.1909 8.1909 12.5860 12.5860 13.0840 13.0840 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 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4330-0.5419 ( 14842 PWs) bands (ev): -66.0169 -66.0169 -66.0169 -66.0169 -38.6307 -38.6307 -38.6307 -38.6307 -35.5849 -35.5849 -35.5849 -35.5849 -35.2870 -35.2870 -35.2870 -35.2870 -9.8829 -9.8829 -9.8828 -9.8828 -9.6018 -9.6018 -9.6008 -9.6008 -9.5643 -9.5643 -9.5634 -9.5634 0.1863 0.1863 0.1864 0.1864 0.3833 0.3833 0.3836 0.3836 0.4322 0.4322 0.4325 0.4325 1.0837 1.0837 1.0842 1.0842 1.2452 1.2452 1.2456 1.2456 1.4287 1.4287 1.4287 1.4287 3.1185 3.1185 3.1199 3.1199 3.2134 3.2134 3.2149 3.2149 3.6115 3.6115 3.6115 3.6115 5.0463 5.0463 5.0464 5.0464 5.2407 5.2407 5.2415 5.2415 5.4157 5.4157 5.4164 5.4164 7.4586 7.4586 7.4587 7.4587 7.6610 7.6610 7.6610 7.6610 12.8169 12.8170 12.8170 12.8170 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1443-0.0000 ( 14862 PWs) bands (ev): -66.0359 -66.0359 -65.9979 -65.9979 -38.6922 -38.6922 -38.5754 -38.5754 -35.7010 -35.7010 -35.4575 -35.4575 -35.3158 -35.3158 -35.2581 -35.2581 -10.4472 -10.4472 -9.6455 -9.6455 -9.6327 -9.6327 -9.4873 -9.4873 -9.4269 -9.4269 -9.4015 -9.4015 -0.7963 -0.7963 -0.1713 -0.1713 -0.0767 -0.0767 0.0110 0.0110 0.8183 0.8183 0.9216 0.9216 1.3000 1.3000 1.6301 1.6301 1.6616 1.6616 1.7674 1.7674 1.9617 1.9617 2.0422 2.0422 2.2200 2.2200 2.7499 2.7499 2.9612 2.9612 3.4091 3.4091 3.4685 3.4685 3.5636 3.5636 3.8208 3.8208 4.7959 4.7959 4.8167 4.8167 5.6141 5.6141 5.8415 5.8415 6.6213 6.6213 7.0618 7.0618 7.2472 7.2472 8.1500 8.1500 8.2549 8.2549 12.0093 12.0093 12.9517 12.9518 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 0.9999 0.9999 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1443 0.2709 ( 14828 PWs) bands (ev): -66.0303 -66.0303 -66.0035 -66.0035 -38.6735 -38.6735 -38.5910 -38.5910 -35.6681 -35.6681 -35.4960 -35.4960 -35.3074 -35.3074 -35.2666 -35.2666 -10.3121 -10.3121 -9.6424 -9.6424 -9.6099 -9.6099 -9.5533 -9.5533 -9.5028 -9.5028 -9.4405 -9.4405 -0.5017 -0.5017 0.0324 0.0324 0.1059 0.1059 0.3858 0.3858 0.7657 0.7657 0.8046 0.8046 0.8196 0.8196 1.1243 1.1243 1.2792 1.2792 1.6200 1.6200 1.7606 1.7606 2.4873 2.4873 2.5215 2.5215 2.6099 2.6099 2.9228 2.9228 3.2661 3.2661 3.4256 3.4256 3.7197 3.7197 4.1990 4.1990 4.9811 4.9811 5.0610 5.0610 5.5362 5.5362 5.7115 5.7115 6.0608 6.0608 7.2488 7.2488 7.3009 7.3009 8.0713 8.0713 8.1300 8.1300 12.5879 12.5879 12.9326 12.9326 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 0.8441 0.8441 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1443-0.5419 ( 14836 PWs) bands (ev): -66.0169 -66.0169 -66.0169 -66.0169 -38.6307 -38.6307 -38.6307 -38.6307 -35.5849 -35.5849 -35.5849 -35.5849 -35.2870 -35.2870 -35.2870 -35.2870 -9.9715 -9.9715 -9.9712 -9.9712 -9.5521 -9.5521 -9.5477 -9.5477 -9.5208 -9.5208 -9.5167 -9.5167 0.1601 0.1601 0.1605 0.1605 0.4761 0.4761 0.4815 0.4815 0.6300 0.6300 0.6349 0.6349 0.9373 0.9373 0.9383 0.9383 1.1476 1.1476 1.1477 1.1477 1.3763 1.3763 1.3768 1.3768 3.0936 3.0936 3.1130 3.1130 3.2286 3.2286 3.2537 3.2537 3.4320 3.4320 3.4346 3.4346 4.9289 4.9289 4.9429 4.9429 5.2822 5.2822 5.3124 5.3124 5.4465 5.4465 5.4660 5.4660 7.6200 7.6200 7.6205 7.6205 7.8318 7.8318 7.8323 7.8323 13.1587 13.1588 13.1798 13.1798 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 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 =-0.5000-0.2887 0.0000 ( 14812 PWs) bands (ev): -66.0359 -66.0359 -65.9979 -65.9979 -38.6921 -38.6921 -38.5754 -38.5754 -35.7009 -35.7009 -35.4575 -35.4575 -35.3158 -35.3158 -35.2580 -35.2580 -10.3332 -10.3332 -9.6502 -9.6502 -9.6331 -9.6331 -9.6205 -9.6205 -9.4712 -9.4712 -9.3691 -9.3691 -0.7182 -0.7182 -0.0607 -0.0607 0.0859 0.0859 0.3011 0.3011 0.8974 0.8974 1.0075 1.0075 1.2303 1.2303 1.3367 1.3367 1.4245 1.4245 1.5713 1.5713 1.8299 1.8299 1.9378 1.9378 2.1603 2.1603 2.7262 2.7262 3.2710 3.2710 3.2852 3.2852 3.3264 3.3264 3.4733 3.4733 4.0326 4.0326 4.7891 4.7891 4.8228 4.8228 5.3707 5.3707 5.8140 5.8140 6.6442 6.6442 7.1459 7.1459 7.4906 7.4906 8.1536 8.1536 8.5460 8.5460 13.3207 13.3207 13.5206 13.5206 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 0.0029 0.0029 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 =-0.5000-0.2887 0.2709 ( 14806 PWs) bands (ev): -66.0303 -66.0303 -66.0035 -66.0035 -38.6735 -38.6735 -38.5910 -38.5910 -35.6681 -35.6681 -35.4960 -35.4960 -35.3074 -35.3074 -35.2665 -35.2665 -10.2033 -10.2033 -9.6439 -9.6439 -9.6308 -9.6308 -9.5964 -9.5964 -9.5347 -9.5347 -9.4775 -9.4775 -0.4398 -0.4398 0.1417 0.1417 0.3055 0.3055 0.3576 0.3576 0.6201 0.6201 0.6591 0.6591 0.9384 0.9384 1.0682 1.0682 1.1771 1.1771 1.5617 1.5617 2.0454 2.0454 2.3338 2.3338 2.3850 2.3850 2.5604 2.5604 2.8831 2.8831 3.3726 3.3726 3.4072 3.4072 3.8938 3.8938 4.2099 4.2099 4.9622 4.9622 5.0975 5.0975 5.3405 5.3405 5.7014 5.7014 6.1016 6.1016 7.2795 7.2795 7.3252 7.3252 8.0613 8.0613 8.0983 8.0983 12.4287 12.4287 13.3366 13.3366 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 0.9196 0.9196 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 =-0.5000-0.2887-0.5419 ( 14812 PWs) bands (ev): -66.0169 -66.0169 -66.0169 -66.0169 -38.6307 -38.6307 -38.6307 -38.6307 -35.5848 -35.5848 -35.5848 -35.5848 -35.2870 -35.2870 -35.2870 -35.2870 -9.8779 -9.8779 -9.8779 -9.8779 -9.6326 -9.6326 -9.6326 -9.6326 -9.5373 -9.5373 -9.5373 -9.5373 0.1613 0.1613 0.1613 0.1613 0.2897 0.2897 0.2897 0.2897 0.6090 0.6090 0.6090 0.6090 0.9405 0.9405 0.9405 0.9405 1.3526 1.3526 1.3526 1.3526 1.4237 1.4237 1.4237 1.4237 3.0812 3.0812 3.0812 3.0812 3.2449 3.2449 3.2449 3.2449 3.6058 3.6058 3.6058 3.6058 5.0215 5.0215 5.0215 5.0215 5.2438 5.2438 5.2438 5.2438 5.4348 5.4348 5.4348 5.4348 7.3968 7.3968 7.3968 7.3968 7.7116 7.7116 7.7116 7.7116 12.6170 12.6170 12.6170 12.6170 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 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 =-0.5000 0.0000 0.0000 ( 14818 PWs) bands (ev): -66.0359 -66.0359 -65.9979 -65.9979 -38.6921 -38.6921 -38.5754 -38.5754 -35.7009 -35.7009 -35.4575 -35.4575 -35.3158 -35.3158 -35.2581 -35.2581 -10.3342 -10.3342 -9.6633 -9.6633 -9.6373 -9.6373 -9.5876 -9.5876 -9.4782 -9.4782 -9.3771 -9.3771 -0.6479 -0.6479 -0.0854 -0.0854 0.0942 0.0942 0.1951 0.1951 0.8570 0.8570 0.9865 0.9865 1.2207 1.2207 1.3657 1.3657 1.4296 1.4296 1.5363 1.5363 1.7899 1.7899 2.2100 2.2100 2.2509 2.2509 2.7600 2.7600 3.0358 3.0358 3.2568 3.2568 3.3100 3.3100 3.4387 3.4387 4.0507 4.0507 4.7932 4.7932 4.8212 4.8212 5.5020 5.5020 5.7287 5.7287 6.6785 6.6785 7.2102 7.2102 7.4035 7.4035 8.3171 8.3171 8.4177 8.4177 12.9217 12.9217 13.5357 13.5357 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 0.6059 0.6059 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 =-0.5000 0.0000 0.2709 ( 14848 PWs) bands (ev): -66.0303 -66.0303 -66.0035 -66.0035 -38.6736 -38.6736 -38.5910 -38.5910 -35.6681 -35.6681 -35.4960 -35.4960 -35.3074 -35.3074 -35.2666 -35.2666 -10.2051 -10.2051 -9.6370 -9.6370 -9.6283 -9.6283 -9.5926 -9.5926 -9.5236 -9.5236 -9.5003 -9.5003 -0.3804 -0.3804 0.0651 0.0651 0.2516 0.2516 0.4119 0.4119 0.6935 0.6935 0.7961 0.7961 0.8068 0.8068 0.8595 0.8595 1.2353 1.2353 1.7463 1.7463 1.9026 1.9026 2.3721 2.3721 2.4082 2.4082 2.5074 2.5074 3.0340 3.0340 3.2285 3.2285 3.3955 3.3955 3.9124 3.9124 4.2243 4.2243 4.9852 4.9852 5.0739 5.0739 5.4366 5.4366 5.6315 5.6315 6.1123 6.1123 7.2251 7.2251 7.2881 7.2881 8.0716 8.0716 8.1909 8.1909 12.5860 12.5860 13.0840 13.0840 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 0.9995 0.9995 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 =-0.5000 0.0000-0.5419 ( 14842 PWs) bands (ev): -66.0169 -66.0169 -66.0169 -66.0169 -38.6307 -38.6307 -38.6307 -38.6307 -35.5849 -35.5849 -35.5849 -35.5849 -35.2870 -35.2870 -35.2870 -35.2870 -9.8829 -9.8829 -9.8828 -9.8828 -9.6018 -9.6018 -9.6008 -9.6008 -9.5643 -9.5643 -9.5634 -9.5634 0.1863 0.1863 0.1864 0.1864 0.3833 0.3833 0.3836 0.3836 0.4322 0.4322 0.4325 0.4325 1.0837 1.0837 1.0842 1.0842 1.2452 1.2452 1.2456 1.2456 1.4287 1.4287 1.4287 1.4287 3.1185 3.1185 3.1199 3.1199 3.2134 3.2134 3.2149 3.2149 3.6115 3.6115 3.6115 3.6115 5.0463 5.0463 5.0464 5.0464 5.2407 5.2407 5.2415 5.2415 5.4157 5.4157 5.4164 5.4164 7.4586 7.4586 7.4587 7.4587 7.6610 7.6610 7.6610 7.6610 12.8169 12.8170 12.8170 12.8170 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 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 =-0.5000-0.8660 0.0000 ( 14812 PWs) bands (ev): -66.0359 -66.0359 -65.9979 -65.9979 -38.6921 -38.6921 -38.5754 -38.5754 -35.7009 -35.7009 -35.4575 -35.4575 -35.3158 -35.3158 -35.2580 -35.2580 -10.3327 -10.3327 -9.6538 -9.6538 -9.6270 -9.6270 -9.6255 -9.6255 -9.4641 -9.4641 -9.3743 -9.3743 -0.7209 -0.7209 -0.0487 -0.0487 0.0878 0.0878 0.2973 0.2973 0.8789 0.8789 1.0283 1.0283 1.2308 1.2308 1.3203 1.3203 1.4129 1.4129 1.5754 1.5754 1.8412 1.8412 1.9538 1.9538 2.1553 2.1553 2.7135 2.7135 3.2782 3.2782 3.2904 3.2904 3.3190 3.3190 3.4676 3.4676 4.0387 4.0387 4.7937 4.7937 4.8176 4.8176 5.3592 5.3592 5.8219 5.8219 6.6505 6.6505 7.1473 7.1473 7.4837 7.4837 8.1623 8.1623 8.5376 8.5376 13.3126 13.3126 13.5148 13.5149 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 0.0016 0.0016 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 =-0.5000-0.8660 0.2709 ( 14806 PWs) bands (ev): -66.0303 -66.0303 -66.0035 -66.0035 -38.6735 -38.6735 -38.5910 -38.5910 -35.6681 -35.6681 -35.4960 -35.4960 -35.3074 -35.3074 -35.2665 -35.2665 -10.2029 -10.2029 -9.6459 -9.6459 -9.6263 -9.6263 -9.6003 -9.6003 -9.5292 -9.5292 -9.4823 -9.4823 -0.4417 -0.4417 0.1544 0.1544 0.3031 0.3031 0.3600 0.3600 0.6323 0.6323 0.6500 0.6500 0.9279 0.9279 1.0678 1.0678 1.1687 1.1687 1.5768 1.5768 2.0379 2.0379 2.3200 2.3200 2.3815 2.3815 2.5713 2.5713 2.8779 2.8779 3.3782 3.3782 3.4041 3.4041 3.8999 3.8999 4.2142 4.2142 4.9698 4.9698 5.0904 5.0904 5.3300 5.3300 5.7074 5.7074 6.1046 6.1046 7.2761 7.2761 7.3246 7.3246 8.0682 8.0682 8.0913 8.0913 12.4349 12.4349 13.3331 13.3331 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 0.8800 0.8800 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 =-0.5000-0.8660-0.5419 ( 14812 PWs) bands (ev): -66.0169 -66.0169 -66.0169 -66.0169 -38.6307 -38.6307 -38.6307 -38.6307 -35.5848 -35.5848 -35.5848 -35.5848 -35.2870 -35.2870 -35.2870 -35.2870 -9.8773 -9.8773 -9.8773 -9.8773 -9.6318 -9.6318 -9.6318 -9.6318 -9.5388 -9.5388 -9.5388 -9.5388 0.1637 0.1637 0.1637 0.1637 0.2933 0.2933 0.2933 0.2933 0.6104 0.6104 0.6104 0.6104 0.9399 0.9399 0.9399 0.9399 1.3439 1.3439 1.3439 1.3439 1.4228 1.4228 1.4228 1.4228 3.0713 3.0713 3.0713 3.0713 3.2516 3.2516 3.2516 3.2516 3.6123 3.6123 3.6123 3.6123 5.0263 5.0263 5.0263 5.0263 5.2405 5.2405 5.2405 5.2405 5.4345 5.4345 5.4345 5.4345 7.3881 7.3881 7.3881 7.3881 7.7188 7.7188 7.7188 7.7188 12.6103 12.6103 12.6103 12.6103 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 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 5.7345 ev ! total energy = -584.61199396 Ry Harris-Foulkes estimate = -584.61199396 Ry estimated scf accuracy < 2.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -376.70640973 Ry hartree contribution = 212.37109097 Ry xc contribution = -105.23685170 Ry ewald contribution = -315.03943499 Ry smearing contrib. (-TS) = -0.00038851 Ry convergence has been achieved in 10 iterations Writing output data file RuCl3.save init_run : 3.42s CPU 3.55s WALL ( 1 calls) electrons : 122.76s CPU 124.10s WALL ( 1 calls) Called by init_run: wfcinit : 3.20s CPU 3.28s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 106.40s CPU 107.53s WALL ( 10 calls) sum_band : 15.35s CPU 15.49s WALL ( 10 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.05s CPU 0.05s WALL ( 11 calls) newd : 0.99s CPU 1.00s WALL ( 11 calls) mix_rho : 0.04s CPU 0.03s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.36s CPU 0.34s WALL ( 630 calls) cegterg : 101.42s CPU 102.31s WALL ( 300 calls) Called by sum_band: sum_band:bec : 2.09s CPU 2.07s WALL ( 300 calls) addusdens : 0.24s CPU 0.25s WALL ( 10 calls) Called by *egterg: h_psi : 67.31s CPU 68.13s WALL ( 1319 calls) s_psi : 5.66s CPU 5.53s WALL ( 1319 calls) g_psi : 0.09s CPU 0.11s WALL ( 989 calls) cdiaghg : 20.41s CPU 20.42s WALL ( 1289 calls) cegterg:over : 3.93s CPU 3.96s WALL ( 989 calls) cegterg:upda : 2.93s CPU 2.96s WALL ( 989 calls) cegterg:last : 1.09s CPU 1.11s WALL ( 300 calls) cdiaghg:chol : 0.96s CPU 0.93s WALL ( 1289 calls) cdiaghg:inve : 0.68s CPU 0.60s WALL ( 1289 calls) cdiaghg:para : 1.06s CPU 1.21s WALL ( 2578 calls) Called by h_psi: h_psi:vloc : 57.06s CPU 57.79s WALL ( 1319 calls) h_psi:vnl : 10.07s CPU 10.14s WALL ( 1319 calls) add_vuspsi : 5.31s CPU 5.39s WALL ( 1319 calls) General routines calbec : 6.45s CPU 6.46s WALL ( 1619 calls) fft : 0.09s CPU 0.08s WALL ( 205 calls) fftw : 65.20s CPU 66.14s WALL ( 336616 calls) Parallel routines fft_scatter : 38.65s CPU 38.90s WALL ( 336821 calls) PWSCF : 2m14.40s CPU 2m18.60s WALL This run was terminated on: 8:18:21 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=