Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:15:47 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 23 23 7 1905 1905 291 Max 24 24 8 1926 1926 301 Sum 847 847 253 68983 68983 10685 bravais-lattice index = 14 lattice parameter (alat) = 6.2266 a.u. unit-cell volume = 713.8229 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 82.00 number of Kohn-Sham states= 98 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.226647 celldm(2)= 1.000000 celldm(3)= 3.414264 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 3.414264 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.292889 ) PseudoPot. # 1 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 PseudoPot. # 2 for Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 PseudoPot. # 3 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 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 Mo 14.00 95.94000 Mo( 1.00) Co 17.00 58.93320 Co( 1.00) P 5.00 30.97380 P( 1.00) 12 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 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 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 25 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.0976296), wk = 0.0104167 k( 3) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1443376 0.0976296), wk = 0.0312500 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2886751 0.0976296), wk = 0.0312500 k( 7) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.4330127 0.0976296), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5773503 0.0976296), wk = 0.0312500 k( 11) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.2165064 0.0976296), wk = 0.0625000 k( 13) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.3608439 0.0976296), wk = 0.0625000 k( 15) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.5051815 0.0976296), wk = 0.0625000 k( 17) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.4330127 0.0976296), wk = 0.0625000 k( 19) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.5773503 0.0976296), wk = 0.0625000 k( 21) = ( 0.0000000 0.1443376 -0.0976296), wk = 0.0312500 k( 22) = ( 0.0000000 0.2886751 -0.0976296), wk = 0.0312500 k( 23) = ( 0.0000000 0.4330127 -0.0976296), wk = 0.0312500 k( 24) = ( -0.1250000 0.3608439 -0.0976296), wk = 0.0625000 k( 25) = ( -0.1250000 0.5051815 -0.0976296), wk = 0.0625000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0104167 k( 3) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1250000 0.3333333), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0312500 k( 7) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.3750000 0.3333333), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0312500 k( 11) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.1250000 0.3333333), wk = 0.0625000 k( 13) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.2500000 0.3333333), wk = 0.0625000 k( 15) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.3750000 0.3333333), wk = 0.0625000 k( 17) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0625000 k( 19) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.3750000 0.3333333), wk = 0.0625000 k( 21) = ( 0.0000000 0.1250000 -0.3333333), wk = 0.0312500 k( 22) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0312500 k( 23) = ( 0.0000000 0.3750000 -0.3333333), wk = 0.0312500 k( 24) = ( -0.1250000 0.3750000 -0.3333333), wk = 0.0625000 k( 25) = ( -0.1250000 0.5000000 -0.3333333), wk = 0.0625000 Dense grid: 68983 G-vectors FFT dimensions: ( 36, 36, 125) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.77 Mb ( 512, 98) NL pseudopotentials 1.06 Mb ( 256, 272) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1911) G-vector shells 0.01 Mb ( 875) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.06 Mb ( 512, 392) Each subspace H/S matrix 0.15 Mb ( 98, 98) Each matrix 0.81 Mb ( 272, 2, 98) Arrays for rho mixing 0.63 Mb ( 5184, 8) Initial potential from superposition of free atoms starting charge 81.99699, renormalised to 82.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 5.2 secs per-process dynamical memory: 49.5 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 15.0 secs total energy = -897.28497978 Ry Harris-Foulkes estimate = -897.95387498 Ry estimated scf accuracy < 0.87887115 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-03, avg # of iterations = 4.0 total cpu time spent up to now is 27.2 secs total energy = -896.42697973 Ry Harris-Foulkes estimate = -899.40323652 Ry estimated scf accuracy < 13.29070095 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-03, avg # of iterations = 4.3 total cpu time spent up to now is 38.8 secs total energy = -897.57765253 Ry Harris-Foulkes estimate = -897.86528712 Ry estimated scf accuracy < 1.07630286 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-03, avg # of iterations = 2.4 total cpu time spent up to now is 46.8 secs total energy = -897.73084764 Ry Harris-Foulkes estimate = -897.77037176 Ry estimated scf accuracy < 0.15692312 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-04, avg # of iterations = 3.8 total cpu time spent up to now is 55.6 secs total energy = -897.71390997 Ry Harris-Foulkes estimate = -897.78844616 Ry estimated scf accuracy < 1.35584920 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-04, avg # of iterations = 2.7 total cpu time spent up to now is 63.3 secs total energy = -897.75007806 Ry Harris-Foulkes estimate = -897.75020842 Ry estimated scf accuracy < 0.00069677 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.50E-07, avg # of iterations = 6.2 total cpu time spent up to now is 77.6 secs total energy = -897.75063488 Ry Harris-Foulkes estimate = -897.75070697 Ry estimated scf accuracy < 0.00059593 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.27E-07, avg # of iterations = 1.6 total cpu time spent up to now is 84.7 secs total energy = -897.75064797 Ry Harris-Foulkes estimate = -897.75067603 Ry estimated scf accuracy < 0.00010853 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 2.2 total cpu time spent up to now is 93.4 secs total energy = -897.75066255 Ry Harris-Foulkes estimate = -897.75066870 Ry estimated scf accuracy < 0.00002519 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.07E-08, avg # of iterations = 2.0 total cpu time spent up to now is 101.2 secs total energy = -897.75066582 Ry Harris-Foulkes estimate = -897.75066604 Ry estimated scf accuracy < 0.00000265 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.23E-09, avg # of iterations = 1.5 total cpu time spent up to now is 108.2 secs total energy = -897.75066594 Ry Harris-Foulkes estimate = -897.75066595 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.73E-11, avg # of iterations = 3.3 total cpu time spent up to now is 118.6 secs total energy = -897.75066596 Ry Harris-Foulkes estimate = -897.75066597 Ry estimated scf accuracy < 0.00000007 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.73E-11, avg # of iterations = 2.1 total cpu time spent up to now is 126.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8599 PWs) bands (ev): -75.6576 -75.6576 -75.6554 -75.6554 -44.7775 -44.7775 -44.7773 -44.7773 -41.3631 -41.3631 -41.3619 -41.3619 -39.6835 -39.6835 -39.6817 -39.6817 -39.5677 -39.5677 -39.5675 -39.5675 -20.5751 -20.5751 -20.5741 -20.5741 -18.1766 -18.1766 -18.1745 -18.1745 -17.9753 -17.9753 -17.9753 -17.9753 2.2470 2.2470 3.1485 3.1485 3.7148 3.7148 5.5414 5.5414 8.6705 8.6705 11.3423 11.3423 11.8127 11.8127 12.3560 12.3560 12.3872 12.3872 12.4527 12.4527 12.4565 12.4565 12.6990 12.6990 13.4901 13.4901 13.5726 13.5726 14.1382 14.1382 14.1868 14.1868 14.3360 14.3360 14.3573 14.3573 14.3596 14.3596 14.4403 14.4403 14.5220 14.5220 14.5851 14.5851 15.7263 15.7263 15.9586 15.9586 16.0436 16.0436 17.2839 17.2839 17.4568 17.4568 17.6156 17.6156 19.1086 19.1086 19.1379 19.1379 19.2321 19.2321 19.3113 19.3113 20.0976 20.0976 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 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 0.0976 ( 8640 PWs) bands (ev): -75.6580 -75.6580 -75.6561 -75.6561 -44.7774 -44.7774 -44.7773 -44.7773 -41.3632 -41.3632 -41.3621 -41.3621 -39.6836 -39.6836 -39.6819 -39.6819 -39.5678 -39.5678 -39.5677 -39.5677 -20.5748 -20.5748 -20.5744 -20.5744 -18.1761 -18.1761 -18.1751 -18.1751 -17.9753 -17.9753 -17.9753 -17.9753 2.3773 2.3773 2.7494 2.7494 4.2886 4.2886 5.1028 5.1028 9.2273 9.2273 10.3679 10.3679 12.3807 12.3807 12.4029 12.4029 12.4089 12.4089 12.4314 12.4314 12.4389 12.4389 12.6672 12.6672 13.5777 13.5777 13.6334 13.6334 13.8685 13.8685 13.8843 13.8843 14.2514 14.2514 14.2935 14.2935 14.4201 14.4201 14.4901 14.4901 14.9933 14.9933 15.0529 15.0529 15.6409 15.6409 15.7162 15.7162 16.0242 16.0242 16.8006 16.8006 17.4665 17.4665 17.7268 17.7268 19.2482 19.2482 19.2759 19.2759 19.2918 19.2918 19.3463 19.3463 20.2507 20.2518 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 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 0.1443-0.0000 ( 8605 PWs) bands (ev): -75.6573 -75.6573 -75.6554 -75.6554 -44.7739 -44.7739 -44.7737 -44.7737 -41.3637 -41.3637 -41.3626 -41.3626 -39.6839 -39.6839 -39.6821 -39.6821 -39.5689 -39.5689 -39.5689 -39.5689 -20.5855 -20.5855 -20.5845 -20.5845 -18.1823 -18.1823 -18.1802 -18.1802 -18.0017 -18.0017 -18.0017 -18.0017 2.5106 2.5106 3.3525 3.3525 3.9388 3.9388 5.5781 5.5781 8.9418 8.9418 11.4599 11.4599 11.7799 11.7799 11.9615 11.9615 12.3026 12.3026 12.4031 12.4031 12.4798 12.4798 12.5092 12.5092 13.2459 13.2459 13.3999 13.3999 13.6313 13.6313 13.7232 13.7232 14.1489 14.1489 14.2083 14.2083 14.4559 14.4559 14.5550 14.5550 14.5972 14.5972 14.7121 14.7121 15.3586 15.3586 15.9006 15.9006 16.2862 16.2862 17.3633 17.3633 17.5725 17.5725 18.2250 18.2250 18.4813 18.4813 18.6866 18.6866 18.8525 18.8525 19.5306 19.5306 19.6294 19.6294 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 0.9571 0.9571 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 0.1443 0.0976 ( 8595 PWs) bands (ev): -75.6572 -75.6572 -75.6553 -75.6553 -44.7739 -44.7739 -44.7738 -44.7738 -41.3636 -41.3636 -41.3625 -41.3625 -39.6838 -39.6838 -39.6821 -39.6821 -39.5689 -39.5689 -39.5689 -39.5689 -20.5852 -20.5852 -20.5848 -20.5848 -18.1818 -18.1818 -18.1807 -18.1807 -18.0017 -18.0017 -18.0017 -18.0017 2.6349 2.6349 2.9873 2.9873 4.4601 4.4601 5.1979 5.1979 9.4298 9.4298 10.4757 10.4757 12.0121 12.0121 12.1489 12.1489 12.4264 12.4264 12.4632 12.4632 12.4801 12.4801 12.6362 12.6362 13.2454 13.2454 13.3414 13.3414 13.6116 13.6116 13.6586 13.6586 14.1301 14.1301 14.2295 14.2295 14.4960 14.4960 14.5734 14.5734 14.6337 14.6337 15.0201 15.0201 15.0464 15.0464 15.5958 15.5958 16.5639 16.5639 17.1306 17.1306 17.7146 17.7146 18.0845 18.0845 18.6553 18.6553 18.8323 18.8323 18.9887 18.9887 19.4119 19.4119 19.7377 19.7377 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 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 0.2887-0.0000 ( 8637 PWs) bands (ev): -75.6574 -75.6574 -75.6554 -75.6554 -44.7654 -44.7654 -44.7651 -44.7651 -41.3653 -41.3653 -41.3641 -41.3641 -39.6848 -39.6848 -39.6830 -39.6830 -39.5723 -39.5723 -39.5721 -39.5721 -20.6115 -20.6115 -20.6107 -20.6107 -18.2016 -18.2016 -18.1997 -18.1997 -18.0576 -18.0576 -18.0574 -18.0574 3.2542 3.2542 3.9261 3.9261 4.5225 4.5225 5.6673 5.6673 9.5577 9.5577 10.9732 10.9732 11.1537 11.1537 11.3942 11.3942 11.9001 11.9001 12.0573 12.0573 12.2216 12.2216 12.6361 12.6361 12.6948 12.6948 13.1464 13.1464 13.1569 13.1569 13.6358 13.6358 13.7949 13.7949 13.9602 13.9602 14.3851 14.3851 14.7389 14.7389 14.7670 14.7670 15.1136 15.1136 15.2999 15.2999 15.7353 15.7353 16.3449 16.3449 16.3543 16.3543 17.8509 17.8509 17.8963 17.8963 18.3287 18.3287 18.4430 18.4430 18.9674 18.9674 19.3081 19.3081 19.4946 19.4946 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 0.2297 0.2297 0.1303 0.1303 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 0.0976 ( 8597 PWs) bands (ev): -75.6568 -75.6568 -75.6549 -75.6549 -44.7653 -44.7653 -44.7652 -44.7652 -41.3651 -41.3651 -41.3640 -41.3640 -39.6846 -39.6846 -39.6829 -39.6829 -39.5721 -39.5721 -39.5721 -39.5721 -20.6113 -20.6113 -20.6109 -20.6109 -18.2011 -18.2011 -18.2002 -18.2002 -18.0575 -18.0575 -18.0574 -18.0574 3.3596 3.3596 3.6511 3.6511 4.8990 4.8990 5.4240 5.4240 9.8658 9.8658 10.5732 10.5732 11.0536 11.0536 11.2397 11.2397 12.1313 12.1313 12.2992 12.2992 12.4575 12.4575 12.5102 12.5102 12.5807 12.5807 13.0677 13.0677 13.3661 13.3661 13.6390 13.6390 13.6612 13.6612 13.8294 13.8294 14.4523 14.4523 14.6339 14.6339 14.8863 14.8863 15.0856 15.0856 15.3275 15.3275 15.5454 15.5454 16.3951 16.3951 16.4298 16.4298 17.9696 17.9696 18.2174 18.2174 18.3269 18.3269 18.4774 18.4774 18.5169 18.5169 18.9521 18.9521 19.6864 19.6864 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 0.0074 0.0074 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 0.4330-0.0000 ( 8614 PWs) bands (ev): -75.6566 -75.6566 -75.6548 -75.6548 -44.7568 -44.7568 -44.7566 -44.7566 -41.3666 -41.3666 -41.3655 -41.3655 -39.6855 -39.6855 -39.6837 -39.6837 -39.5754 -39.5754 -39.5753 -39.5753 -20.6388 -20.6388 -20.6380 -20.6380 -18.2337 -18.2337 -18.2322 -18.2322 -18.0976 -18.0976 -18.0972 -18.0972 4.3040 4.3040 4.7230 4.7230 5.1579 5.1579 5.7159 5.7159 9.6581 9.6581 9.8355 9.8355 9.9653 9.9653 10.9867 10.9867 11.7669 11.7669 11.8226 11.8226 11.9832 11.9832 12.5998 12.5998 12.7539 12.7539 12.7863 12.7863 12.9826 12.9826 13.0692 13.0692 14.1185 14.1185 14.1611 14.1611 14.4578 14.4578 14.7548 14.7548 14.9708 14.9708 15.4278 15.4278 15.6286 15.6286 15.6627 15.6627 15.7401 15.7401 16.3354 16.3354 17.4933 17.4933 18.0270 18.0270 18.4196 18.4196 18.5104 18.5104 19.0074 19.0074 19.0770 19.0770 19.2640 19.2640 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 0.3743 0.3743 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 0.4330 0.0976 ( 8644 PWs) bands (ev): -75.6571 -75.6571 -75.6552 -75.6552 -44.7567 -44.7567 -44.7566 -44.7566 -41.3667 -41.3667 -41.3657 -41.3657 -39.6856 -39.6856 -39.6838 -39.6838 -39.5755 -39.5755 -39.5754 -39.5754 -20.6386 -20.6386 -20.6382 -20.6382 -18.2333 -18.2333 -18.2325 -18.2325 -18.0975 -18.0975 -18.0973 -18.0973 4.3750 4.3750 4.5636 4.5636 5.3490 5.3490 5.6068 5.6068 9.7230 9.7230 9.8129 9.8129 10.1109 10.1109 10.5852 10.5852 11.8522 11.8522 12.0151 12.0151 12.0753 12.0753 12.3439 12.3439 12.5770 12.5770 12.8771 12.8771 13.2961 13.2961 13.3294 13.3294 13.7913 13.7913 13.8684 13.8684 14.6473 14.6473 14.7583 14.7583 15.0470 15.0470 15.2119 15.2119 15.6832 15.6832 15.7188 15.7188 15.9701 15.9701 16.2527 16.2527 17.6815 17.6815 17.9878 17.9878 18.1440 18.1440 18.2807 18.2807 18.6714 18.6714 18.8673 18.8673 19.6939 19.6939 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 0.9962 0.9962 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 = 0.0000-0.5774 0.0000 ( 8628 PWs) bands (ev): -75.6567 -75.6567 -75.6548 -75.6548 -44.7532 -44.7532 -44.7530 -44.7530 -41.3673 -41.3673 -41.3662 -41.3662 -39.6859 -39.6859 -39.6841 -39.6841 -39.5767 -39.5767 -39.5767 -39.5767 -20.6505 -20.6505 -20.6497 -20.6497 -18.2512 -18.2512 -18.2499 -18.2499 -18.1091 -18.1091 -18.1085 -18.1085 5.1516 5.1516 5.2127 5.2127 5.3044 5.3044 5.5819 5.5819 9.1055 9.1055 9.3806 9.3806 9.4838 9.4838 11.0089 11.0089 11.5966 11.5966 11.8022 11.8022 11.8755 11.8755 12.6164 12.6164 12.7163 12.7163 12.7741 12.7741 12.8125 12.8125 12.8555 12.8555 14.3515 14.3515 14.4970 14.4970 14.6033 14.6033 14.9704 14.9704 15.0904 15.0904 15.1945 15.1945 15.4071 15.4071 15.4217 15.4217 15.6103 15.6103 17.0816 17.0816 17.6515 17.6515 18.1275 18.1275 18.3681 18.3681 18.7493 18.7493 18.7573 18.7573 18.8062 18.8062 19.1124 19.1124 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 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 = 0.0000-0.5774 0.0976 ( 8638 PWs) bands (ev): -75.6568 -75.6568 -75.6549 -75.6549 -44.7532 -44.7532 -44.7530 -44.7530 -41.3673 -41.3673 -41.3662 -41.3662 -39.6859 -39.6859 -39.6842 -39.6842 -39.5767 -39.5767 -39.5767 -39.5767 -20.6503 -20.6503 -20.6499 -20.6499 -18.2509 -18.2509 -18.2503 -18.2503 -18.1090 -18.1090 -18.1086 -18.1086 5.1557 5.1557 5.1775 5.1775 5.3908 5.3908 5.5207 5.5207 9.1328 9.1328 9.2215 9.2215 9.8535 9.8535 10.4843 10.4843 11.8391 11.8391 11.8811 11.8811 11.9695 11.9695 12.2444 12.2444 12.5404 12.5404 12.7495 12.7495 13.2777 13.2777 13.3162 13.3162 13.8981 13.8981 14.0060 14.0060 14.8597 14.8597 14.9738 14.9738 15.1789 15.1789 15.1940 15.1940 15.4109 15.4109 15.4190 15.4190 16.0865 16.0865 16.8126 16.8126 17.6989 17.6989 17.9587 17.9587 18.1066 18.1066 18.1969 18.1969 18.8867 18.8867 19.0699 19.0699 19.2757 19.2757 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 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 = 0.1250 0.2165-0.0000 ( 8589 PWs) bands (ev): -75.6568 -75.6568 -75.6550 -75.6550 -44.7679 -44.7679 -44.7676 -44.7676 -41.3647 -41.3647 -41.3636 -41.3636 -39.6844 -39.6844 -39.6827 -39.6827 -39.5712 -39.5712 -39.5711 -39.5711 -20.6046 -20.6046 -20.6019 -20.6019 -18.1943 -18.1943 -18.1915 -18.1915 -18.0465 -18.0465 -18.0408 -18.0408 3.0152 3.0152 3.7421 3.7421 4.3445 4.3445 5.6445 5.6445 9.3993 9.3993 11.2997 11.2997 11.6381 11.6381 11.6502 11.6502 11.9113 11.9113 11.9257 11.9257 12.1337 12.1337 12.5624 12.5624 13.0043 13.0043 13.0242 13.0242 13.3138 13.3138 13.3698 13.3698 14.0460 14.0460 14.1205 14.1205 14.4611 14.4611 14.5313 14.5313 14.8723 14.8723 15.0582 15.0582 15.0981 15.0981 15.6491 15.6491 16.5406 16.5406 16.7822 16.7822 17.3697 17.3697 18.1814 18.1814 18.4667 18.4667 18.5693 18.5693 18.5993 18.5993 19.4888 19.4888 19.8257 19.8257 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 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 = 0.1250 0.2165 0.0976 ( 8607 PWs) bands (ev): -75.6571 -75.6571 -75.6552 -75.6552 -44.7678 -44.7678 -44.7677 -44.7677 -41.3647 -41.3647 -41.3636 -41.3636 -39.6844 -39.6844 -39.6827 -39.6827 -39.5713 -39.5713 -39.5712 -39.5712 -20.6046 -20.6046 -20.6020 -20.6020 -18.1940 -18.1940 -18.1918 -18.1918 -18.0465 -18.0465 -18.0408 -18.0408 3.1269 3.1269 3.4390 3.4390 4.7672 4.7672 5.3605 5.3605 9.7671 9.7671 10.6142 10.6142 11.4121 11.4121 11.6133 11.6133 12.1745 12.1745 12.1947 12.1947 12.5312 12.5312 12.5564 12.5564 12.8923 12.8923 13.0780 13.0780 13.3138 13.3138 13.3297 13.3297 13.8348 13.8348 13.9282 13.9282 14.5936 14.5936 14.7529 14.7529 14.9105 14.9105 14.9359 14.9359 15.0945 15.0945 15.3998 15.3998 16.6356 16.6356 16.7865 16.7865 17.6903 17.6903 18.1878 18.1878 18.3482 18.3482 18.5043 18.5043 18.8869 18.8869 19.3434 19.3434 19.4999 19.4999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.3608-0.0000 ( 8615 PWs) bands (ev): -75.6568 -75.6568 -75.6548 -75.6548 -44.7593 -44.7593 -44.7591 -44.7591 -41.3662 -41.3662 -41.3651 -41.3651 -39.6852 -39.6852 -39.6835 -39.6835 -39.5745 -39.5745 -39.5744 -39.5744 -20.6331 -20.6331 -20.6267 -20.6267 -18.2169 -18.2169 -18.2140 -18.2140 -18.1004 -18.1004 -18.0891 -18.0891 3.9219 3.9219 4.4363 4.4363 4.9750 4.9750 5.7374 5.7374 9.8299 9.8299 10.4589 10.4589 10.6672 10.6672 11.1820 11.1820 11.3658 11.3658 11.7217 11.7217 11.8678 11.8678 12.4737 12.4737 12.7296 12.7296 12.8575 12.8575 12.8848 12.8848 13.3854 13.3854 13.7543 13.7543 14.2187 14.2187 14.5276 14.5276 14.7272 14.7272 14.8790 14.8790 15.4037 15.4037 15.4410 15.4410 15.6765 15.6765 16.0147 16.0147 16.3426 16.3426 16.9951 16.9951 18.0354 18.0354 18.1965 18.1965 18.6722 18.6722 18.8298 18.8298 19.1699 19.1699 19.2266 19.2266 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 0.2604 0.2604 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 = 0.1250 0.3608 0.0976 ( 8622 PWs) bands (ev): -75.6568 -75.6568 -75.6550 -75.6550 -44.7592 -44.7592 -44.7591 -44.7591 -41.3662 -41.3662 -41.3651 -41.3651 -39.6852 -39.6852 -39.6835 -39.6835 -39.5745 -39.5745 -39.5744 -39.5744 -20.6330 -20.6330 -20.6268 -20.6268 -18.2167 -18.2167 -18.2142 -18.2142 -18.1004 -18.1004 -18.0891 -18.0891 4.0069 4.0069 4.2365 4.2365 5.2313 5.2313 5.5842 5.5842 10.0238 10.0238 10.4278 10.4278 10.5648 10.5648 10.7965 10.7965 11.5724 11.5724 11.6883 11.6883 12.2896 12.2896 12.4362 12.4362 12.5186 12.5186 12.8937 12.8937 13.0426 13.0426 13.1525 13.1525 13.8312 13.8312 14.0394 14.0394 14.6367 14.6367 14.7707 14.7707 14.9116 14.9116 15.1457 15.1457 15.5579 15.5579 15.6893 15.6893 16.1288 16.1288 16.3127 16.3127 17.2226 17.2226 17.7426 17.7426 18.2473 18.2473 18.4689 18.4689 18.8353 18.8353 19.0587 19.0587 19.5894 19.5894 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 0.7613 0.7613 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 = 0.1250 0.5052-0.0000 ( 8632 PWs) bands (ev): -75.6567 -75.6567 -75.6548 -75.6548 -44.7532 -44.7532 -44.7530 -44.7530 -41.3673 -41.3673 -41.3662 -41.3662 -39.6859 -39.6859 -39.6841 -39.6841 -39.5768 -39.5768 -39.5767 -39.5767 -20.6538 -20.6538 -20.6449 -20.6449 -18.2395 -18.2395 -18.2379 -18.2379 -18.1281 -18.1281 -18.1162 -18.1162 4.9314 4.9314 5.1907 5.1907 5.3811 5.3811 5.7140 5.7140 9.3915 9.3915 9.6716 9.6716 9.7647 9.7647 10.9083 10.9083 11.1522 11.1522 11.7040 11.7040 12.0297 12.0297 12.2900 12.2900 12.5371 12.5371 12.6133 12.6133 12.7388 12.7388 12.9210 12.9210 14.3979 14.3979 14.4786 14.4786 14.5488 14.5488 14.8796 14.8796 15.1579 15.1579 15.2611 15.2611 15.3660 15.3660 15.4975 15.4975 15.6064 15.6064 16.9886 16.9886 17.3446 17.3446 17.7012 17.7012 18.0881 18.0881 18.1949 18.1949 18.6529 18.6529 19.2384 19.2384 19.5660 19.5660 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 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 = 0.1250 0.5052 0.0976 ( 8638 PWs) bands (ev): -75.6568 -75.6568 -75.6549 -75.6549 -44.7532 -44.7532 -44.7531 -44.7531 -41.3673 -41.3673 -41.3662 -41.3662 -39.6859 -39.6859 -39.6841 -39.6841 -39.5768 -39.5768 -39.5767 -39.5767 -20.6538 -20.6538 -20.6449 -20.6449 -18.2393 -18.2393 -18.2382 -18.2382 -18.1281 -18.1281 -18.1162 -18.1162 4.9738 4.9738 5.0888 5.0888 5.5002 5.5002 5.6506 5.6506 9.4367 9.4367 9.5473 9.5473 10.0233 10.0233 10.4935 10.4935 11.4159 11.4159 11.5880 11.5880 12.1421 12.1421 12.2341 12.2341 12.4245 12.4245 12.6451 12.6451 12.9220 12.9220 12.9896 12.9896 14.2135 14.2135 14.2661 14.2661 14.7563 14.7563 14.8590 14.8590 15.1858 15.1858 15.2383 15.2383 15.3513 15.3513 15.3890 15.3890 16.0760 16.0760 16.7071 16.7071 17.3518 17.3518 17.5081 17.5081 18.0890 18.0890 18.1495 18.1495 18.9253 18.9253 19.2615 19.2615 19.7793 19.7793 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 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 = 0.2500 0.4330-0.0000 ( 8651 PWs) bands (ev): -75.6569 -75.6569 -75.6550 -75.6550 -44.7532 -44.7532 -44.7530 -44.7530 -41.3673 -41.3673 -41.3662 -41.3662 -39.6858 -39.6858 -39.6841 -39.6841 -39.5769 -39.5769 -39.5768 -39.5768 -20.6549 -20.6549 -20.6422 -20.6422 -18.2242 -18.2242 -18.2219 -18.2219 -18.1492 -18.1492 -18.1293 -18.1293 4.8213 4.8213 5.1167 5.1167 5.4392 5.4392 5.8082 5.8082 9.7269 9.7269 10.2771 10.2771 10.3209 10.3209 10.3798 10.3798 11.0001 11.0001 11.3947 11.3947 11.5897 11.5897 11.9733 11.9733 12.1048 12.1048 12.7207 12.7207 12.8631 12.8631 13.1719 13.1719 14.3092 14.3092 14.5374 14.5374 14.6422 14.6422 14.8738 14.8738 14.9984 14.9984 15.2612 15.2612 15.2899 15.2899 15.4613 15.4613 15.7995 15.7995 16.8426 16.8426 17.1668 17.1668 17.2351 17.2351 18.0021 18.0021 18.0846 18.0846 18.5855 18.5855 19.2076 19.2076 19.9162 19.9162 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 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 = 0.2500 0.4330 0.0976 ( 8648 PWs) bands (ev): -75.6568 -75.6568 -75.6550 -75.6550 -44.7532 -44.7532 -44.7531 -44.7531 -41.3673 -41.3673 -41.3662 -41.3662 -39.6858 -39.6858 -39.6841 -39.6841 -39.5769 -39.5769 -39.5768 -39.5768 -20.6549 -20.6549 -20.6423 -20.6423 -18.2240 -18.2240 -18.2221 -18.2221 -18.1492 -18.1492 -18.1293 -18.1293 4.8717 4.8717 5.0076 5.0076 5.5665 5.5665 5.7376 5.7376 9.8543 9.8543 10.1603 10.1603 10.2618 10.2618 10.2959 10.2959 11.1894 11.1894 11.3816 11.3816 11.6806 11.6806 11.7723 11.7723 12.1942 12.1942 12.8192 12.8192 12.9087 12.9087 12.9697 12.9697 14.3828 14.3828 14.5375 14.5375 14.6126 14.6126 14.8265 14.8265 15.0320 15.0320 15.2092 15.2092 15.2938 15.2938 15.3409 15.3409 16.1660 16.1660 16.7360 16.7360 17.0234 17.0234 17.2897 17.2897 18.0193 18.0193 18.0712 18.0712 18.7217 18.7217 19.0090 19.0090 20.0439 20.0439 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 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 = 0.2500 0.5774-0.0000 ( 8637 PWs) bands (ev): -75.6566 -75.6566 -75.6547 -75.6547 -44.7507 -44.7507 -44.7505 -44.7505 -41.3677 -41.3677 -41.3666 -41.3666 -39.6860 -39.6860 -39.6843 -39.6843 -39.5778 -39.5778 -39.5777 -39.5777 -20.6640 -20.6640 -20.6486 -20.6486 -18.2228 -18.2228 -18.2209 -18.2209 -18.1736 -18.1736 -18.1504 -18.1504 5.4206 5.4206 5.5319 5.5319 5.5771 5.5771 5.7439 5.7439 9.5683 9.5683 9.8184 9.8184 10.1729 10.1729 10.2225 10.2225 10.9658 10.9658 11.2977 11.2977 11.4663 11.4663 11.5695 11.5695 11.9736 11.9736 12.6318 12.6318 12.7337 12.7337 13.2444 13.2444 14.6535 14.6535 14.7348 14.7348 14.7728 14.7728 14.8727 14.8727 15.0552 15.0552 15.1521 15.1521 15.3395 15.3395 15.5245 15.5245 15.6850 15.6850 16.6233 16.6233 17.2469 17.2469 17.3977 17.3977 17.5832 17.5832 17.6463 17.6463 18.8600 18.8600 19.6074 19.6074 19.6754 19.6754 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 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 = 0.2500 0.5774 0.0976 ( 8650 PWs) bands (ev): -75.6567 -75.6567 -75.6549 -75.6549 -44.7507 -44.7507 -44.7505 -44.7505 -41.3677 -41.3677 -41.3667 -41.3667 -39.6860 -39.6860 -39.6843 -39.6843 -39.5778 -39.5778 -39.5777 -39.5777 -20.6640 -20.6640 -20.6486 -20.6486 -18.2226 -18.2226 -18.2211 -18.2211 -18.1736 -18.1736 -18.1504 -18.1504 5.4278 5.4278 5.4910 5.4910 5.6406 5.6406 5.7137 5.7137 9.6688 9.6688 9.7993 9.7993 10.1122 10.1122 10.1610 10.1610 11.0061 11.0061 11.0793 11.0793 11.4494 11.4494 11.7178 11.7178 12.1502 12.1502 12.7657 12.7657 12.8444 12.8444 12.9276 12.9276 14.6146 14.6146 14.6405 14.6405 14.8431 14.8431 14.8788 14.8788 15.0285 15.0285 15.0415 15.0415 15.4479 15.4479 15.6079 15.6079 15.8190 15.8190 16.3029 16.3029 17.3868 17.3868 17.4722 17.4722 17.5638 17.5638 17.6631 17.6631 18.8041 18.8041 19.1541 19.1541 20.1091 20.1091 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 0.8674 0.8674 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 0.1443-0.0976 ( 8595 PWs) bands (ev): -75.6572 -75.6572 -75.6553 -75.6553 -44.7739 -44.7739 -44.7738 -44.7738 -41.3636 -41.3636 -41.3625 -41.3625 -39.6838 -39.6838 -39.6821 -39.6821 -39.5689 -39.5689 -39.5689 -39.5689 -20.5852 -20.5852 -20.5848 -20.5848 -18.1818 -18.1818 -18.1807 -18.1807 -18.0017 -18.0017 -18.0017 -18.0017 2.6349 2.6349 2.9873 2.9873 4.4601 4.4601 5.1979 5.1979 9.4298 9.4298 10.4757 10.4757 12.0121 12.0121 12.1489 12.1489 12.4264 12.4264 12.4633 12.4633 12.4801 12.4801 12.6362 12.6362 13.2453 13.2453 13.3415 13.3415 13.6116 13.6116 13.6586 13.6586 14.1301 14.1301 14.2295 14.2295 14.4960 14.4960 14.5734 14.5734 14.6337 14.6337 15.0200 15.0200 15.0463 15.0463 15.5958 15.5958 16.5639 16.5639 17.1306 17.1306 17.7146 17.7146 18.0845 18.0845 18.6553 18.6553 18.8323 18.8323 18.9887 18.9887 19.4119 19.4119 19.7377 19.7377 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 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 0.2887-0.0976 ( 8597 PWs) bands (ev): -75.6568 -75.6568 -75.6549 -75.6549 -44.7653 -44.7653 -44.7652 -44.7652 -41.3651 -41.3651 -41.3640 -41.3640 -39.6846 -39.6846 -39.6829 -39.6829 -39.5721 -39.5721 -39.5721 -39.5721 -20.6113 -20.6113 -20.6109 -20.6109 -18.2011 -18.2011 -18.2002 -18.2002 -18.0575 -18.0575 -18.0574 -18.0574 3.3596 3.3596 3.6511 3.6511 4.8990 4.8990 5.4240 5.4240 9.8658 9.8658 10.5732 10.5732 11.0536 11.0536 11.2397 11.2397 12.1313 12.1313 12.2992 12.2992 12.4575 12.4575 12.5102 12.5102 12.5806 12.5806 13.0677 13.0677 13.3661 13.3661 13.6390 13.6390 13.6612 13.6612 13.8294 13.8294 14.4523 14.4523 14.6338 14.6338 14.8862 14.8862 15.0856 15.0856 15.3275 15.3275 15.5454 15.5454 16.3951 16.3951 16.4298 16.4298 17.9696 17.9696 18.2174 18.2174 18.3271 18.3271 18.4775 18.4775 18.5168 18.5168 18.9521 18.9521 19.6864 19.6864 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 0.0074 0.0074 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 0.4330-0.0976 ( 8644 PWs) bands (ev): -75.6571 -75.6571 -75.6552 -75.6552 -44.7567 -44.7567 -44.7566 -44.7566 -41.3667 -41.3667 -41.3657 -41.3657 -39.6856 -39.6856 -39.6838 -39.6838 -39.5755 -39.5755 -39.5754 -39.5754 -20.6386 -20.6386 -20.6382 -20.6382 -18.2333 -18.2333 -18.2325 -18.2325 -18.0975 -18.0975 -18.0973 -18.0973 4.3750 4.3750 4.5636 4.5636 5.3490 5.3490 5.6068 5.6068 9.7230 9.7230 9.8129 9.8129 10.1109 10.1109 10.5852 10.5852 11.8522 11.8522 12.0151 12.0151 12.0753 12.0753 12.3439 12.3439 12.5770 12.5770 12.8771 12.8771 13.2961 13.2961 13.3294 13.3294 13.7914 13.7914 13.8684 13.8684 14.6472 14.6472 14.7584 14.7584 15.0469 15.0469 15.2119 15.2119 15.6832 15.6832 15.7188 15.7188 15.9701 15.9701 16.2527 16.2527 17.6815 17.6815 17.9877 17.9877 18.1441 18.1441 18.2808 18.2808 18.6715 18.6715 18.8672 18.8672 19.6939 19.6939 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 0.9962 0.9962 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 =-0.1250 0.3608-0.0976 ( 8622 PWs) bands (ev): -75.6568 -75.6568 -75.6550 -75.6550 -44.7592 -44.7592 -44.7591 -44.7591 -41.3662 -41.3662 -41.3651 -41.3651 -39.6852 -39.6852 -39.6835 -39.6835 -39.5745 -39.5745 -39.5744 -39.5744 -20.6330 -20.6330 -20.6268 -20.6268 -18.2167 -18.2167 -18.2142 -18.2142 -18.1004 -18.1004 -18.0891 -18.0891 4.0069 4.0069 4.2365 4.2365 5.2313 5.2313 5.5842 5.5842 10.0238 10.0238 10.4278 10.4278 10.5647 10.5647 10.7966 10.7966 11.5724 11.5724 11.6884 11.6884 12.2897 12.2897 12.4361 12.4361 12.5186 12.5186 12.8937 12.8937 13.0426 13.0426 13.1525 13.1525 13.8312 13.8312 14.0394 14.0394 14.6368 14.6368 14.7706 14.7706 14.9116 14.9116 15.1458 15.1458 15.5579 15.5579 15.6893 15.6893 16.1288 16.1288 16.3127 16.3127 17.2226 17.2226 17.7426 17.7426 18.2472 18.2472 18.4689 18.4689 18.8353 18.8353 19.0586 19.0586 19.5894 19.5894 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 0.7610 0.7610 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 =-0.1250 0.5052-0.0976 ( 8638 PWs) bands (ev): -75.6568 -75.6568 -75.6549 -75.6549 -44.7532 -44.7532 -44.7531 -44.7531 -41.3673 -41.3673 -41.3662 -41.3662 -39.6859 -39.6859 -39.6841 -39.6841 -39.5768 -39.5768 -39.5767 -39.5767 -20.6538 -20.6538 -20.6449 -20.6449 -18.2393 -18.2393 -18.2382 -18.2382 -18.1281 -18.1281 -18.1162 -18.1162 4.9738 4.9738 5.0888 5.0888 5.5002 5.5002 5.6506 5.6506 9.4367 9.4367 9.5473 9.5473 10.0233 10.0233 10.4935 10.4935 11.4159 11.4159 11.5880 11.5880 12.1421 12.1421 12.2340 12.2340 12.4245 12.4245 12.6451 12.6451 12.9220 12.9220 12.9896 12.9896 14.2135 14.2135 14.2661 14.2661 14.7563 14.7563 14.8591 14.8591 15.1857 15.1857 15.2384 15.2384 15.3513 15.3513 15.3891 15.3891 16.0760 16.0760 16.7071 16.7071 17.3518 17.3518 17.5081 17.5081 18.0890 18.0890 18.1495 18.1495 18.9253 18.9253 19.2615 19.2615 19.7793 19.7793 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 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 16.3284 ev ! total energy = -897.75066596 Ry Harris-Foulkes estimate = -897.75066596 Ry estimated scf accuracy < 5.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -432.82200332 Ry hartree contribution = 263.06758797 Ry xc contribution = -115.28186720 Ry ewald contribution = -612.71400592 Ry smearing contrib. (-TS) = -0.00037749 Ry convergence has been achieved in 13 iterations Writing output data file CoMoP2.save init_run : 2.94s CPU 3.05s WALL ( 1 calls) electrons : 119.32s CPU 121.30s WALL ( 1 calls) Called by init_run: wfcinit : 2.67s CPU 2.72s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 103.14s CPU 104.76s WALL ( 13 calls) sum_band : 14.64s CPU 14.83s WALL ( 13 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 14 calls) v_h : 0.00s CPU 0.00s WALL ( 14 calls) v_xc : 0.05s CPU 0.05s WALL ( 14 calls) newd : 1.52s CPU 1.55s WALL ( 14 calls) mix_rho : 0.04s CPU 0.04s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.37s CPU 0.42s WALL ( 675 calls) cegterg : 96.83s CPU 97.62s WALL ( 325 calls) Called by sum_band: sum_band:bec : 2.35s CPU 2.33s WALL ( 325 calls) addusdens : 0.65s CPU 0.66s WALL ( 13 calls) Called by *egterg: h_psi : 58.86s CPU 59.34s WALL ( 1330 calls) s_psi : 6.94s CPU 6.97s WALL ( 1330 calls) g_psi : 0.17s CPU 0.15s WALL ( 980 calls) cdiaghg : 19.81s CPU 19.98s WALL ( 1305 calls) cegterg:over : 4.51s CPU 4.51s WALL ( 980 calls) cegterg:upda : 4.06s CPU 4.10s WALL ( 980 calls) cegterg:last : 1.50s CPU 1.50s WALL ( 325 calls) cdiaghg:chol : 1.16s CPU 1.20s WALL ( 1305 calls) cdiaghg:inve : 0.88s CPU 0.87s WALL ( 1305 calls) cdiaghg:para : 1.54s CPU 1.56s WALL ( 2610 calls) Called by h_psi: h_psi:vloc : 45.88s CPU 46.51s WALL ( 1330 calls) h_psi:vnl : 12.70s CPU 12.60s WALL ( 1330 calls) add_vuspsi : 6.93s CPU 6.89s WALL ( 1330 calls) General routines calbec : 7.96s CPU 7.89s WALL ( 1655 calls) fft : 0.08s CPU 0.08s WALL ( 262 calls) fftw : 51.90s CPU 52.59s WALL ( 395460 calls) Parallel routines fft_scatter : 18.89s CPU 19.11s WALL ( 395722 calls) PWSCF : 2m 7.45s CPU 2m13.30s WALL This run was terminated on: 17:18: 0 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=