Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:32:22 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 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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 25 25 7 2109 2071 313 Max 26 26 8 2128 2092 330 Sum 925 913 253 76277 74931 11383 bravais-lattice index = 14 lattice parameter (alat) = 6.4222 a.u. unit-cell volume = 774.5723 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 92.00 number of Kohn-Sham states= 110 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 324.0000 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)= 6.422234 celldm(2)= 1.000000 celldm(3)= 3.376548 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 3.376548 ) 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 0.296160 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 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 In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 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 O 6.00 15.99940 O( 1.00) Mn 15.00 54.93800 Mn( 1.00) In 13.00 114.81800 In( 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 0.0987201), wk = 0.0104167 k( 3) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1443376 0.0987201), wk = 0.0312500 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2886751 0.0987201), wk = 0.0312500 k( 7) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.4330127 0.0987201), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5773503 0.0987201), wk = 0.0312500 k( 11) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.2165064 0.0987201), wk = 0.0625000 k( 13) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.3608439 0.0987201), wk = 0.0625000 k( 15) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.5051815 0.0987201), wk = 0.0625000 k( 17) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.4330127 0.0987201), wk = 0.0625000 k( 19) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.5773503 0.0987201), wk = 0.0625000 k( 21) = ( 0.0000000 0.1443376 -0.0987201), wk = 0.0312500 k( 22) = ( 0.0000000 0.2886751 -0.0987201), wk = 0.0312500 k( 23) = ( 0.0000000 0.4330127 -0.0987201), wk = 0.0312500 k( 24) = ( -0.1250000 0.3608439 -0.0987201), wk = 0.0625000 k( 25) = ( -0.1250000 0.5051815 -0.0987201), 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: 76277 G-vectors FFT dimensions: ( 40, 40, 125) Smooth grid: 74931 G-vectors FFT dimensions: ( 40, 40, 125) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.91 Mb ( 544, 110) NL pseudopotentials 0.91 Mb ( 272, 220) Each V/rho on FFT grid 0.10 Mb ( 6400) Each G-vector array 0.02 Mb ( 2111) G-vector shells 0.01 Mb ( 1009) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.65 Mb ( 544, 440) Each subspace H/S matrix 0.18 Mb ( 110, 110) Each matrix 0.74 Mb ( 220, 2, 110) Arrays for rho mixing 0.78 Mb ( 6400, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 91.99309, renormalised to 92.00000 Starting wfc are 124 randomized atomic wfcs total cpu time spent up to now is 4.8 secs per-process dynamical memory: 52.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 total cpu time spent up to now is 14.3 secs total energy = -881.75889653 Ry Harris-Foulkes estimate = -885.47417193 Ry estimated scf accuracy < 4.59879609 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.00E-03, avg # of iterations = 3.2 total cpu time spent up to now is 27.5 secs total energy = -877.80841440 Ry Harris-Foulkes estimate = -893.38013950 Ry estimated scf accuracy < 63.66399532 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.00E-03, avg # of iterations = 4.0 total cpu time spent up to now is 40.5 secs total energy = -883.94363417 Ry Harris-Foulkes estimate = -885.26586047 Ry estimated scf accuracy < 5.58061120 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.00E-03, avg # of iterations = 1.3 total cpu time spent up to now is 48.1 secs total energy = -884.44165760 Ry Harris-Foulkes estimate = -884.48478248 Ry estimated scf accuracy < 0.24310395 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-04, avg # of iterations = 4.8 total cpu time spent up to now is 62.1 secs total energy = -884.55679584 Ry Harris-Foulkes estimate = -884.59292154 Ry estimated scf accuracy < 0.12757211 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-04, avg # of iterations = 1.8 total cpu time spent up to now is 70.0 secs total energy = -884.56220944 Ry Harris-Foulkes estimate = -884.57296208 Ry estimated scf accuracy < 0.02468021 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-05, avg # of iterations = 5.2 total cpu time spent up to now is 82.2 secs total energy = -884.56842466 Ry Harris-Foulkes estimate = -884.57252258 Ry estimated scf accuracy < 0.01155246 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-05, avg # of iterations = 8.1 total cpu time spent up to now is 94.9 secs total energy = -884.56884544 Ry Harris-Foulkes estimate = -884.57298073 Ry estimated scf accuracy < 0.01476734 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-05, avg # of iterations = 7.2 total cpu time spent up to now is 106.0 secs total energy = -884.57084501 Ry Harris-Foulkes estimate = -884.57102482 Ry estimated scf accuracy < 0.00057309 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.23E-07, avg # of iterations = 5.1 total cpu time spent up to now is 118.1 secs total energy = -884.57100313 Ry Harris-Foulkes estimate = -884.57101006 Ry estimated scf accuracy < 0.00002897 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.15E-08, avg # of iterations = 3.0 total cpu time spent up to now is 127.2 secs total energy = -884.57100773 Ry Harris-Foulkes estimate = -884.57100779 Ry estimated scf accuracy < 0.00000132 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-09, avg # of iterations = 3.9 total cpu time spent up to now is 140.1 secs total energy = -884.57100854 Ry Harris-Foulkes estimate = -884.57100866 Ry estimated scf accuracy < 0.00000043 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.64E-10, avg # of iterations = 1.1 total cpu time spent up to now is 147.6 secs total energy = -884.57100849 Ry Harris-Foulkes estimate = -884.57100858 Ry estimated scf accuracy < 0.00000019 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-10, avg # of iterations = 3.0 total cpu time spent up to now is 158.5 secs total energy = -884.57100854 Ry Harris-Foulkes estimate = -884.57100859 Ry estimated scf accuracy < 0.00000013 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-10, avg # of iterations = 2.8 total cpu time spent up to now is 167.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9283 PWs) bands (ev): -67.7673 -67.7673 -67.7647 -67.7647 -37.5361 -37.5361 -37.5361 -37.5361 -36.3417 -36.3417 -36.3417 -36.3417 -36.3212 -36.3212 -36.3211 -36.3211 -8.6770 -8.6770 -8.2346 -8.2346 -8.0730 -8.0730 -7.4224 -7.4224 -7.0058 -7.0058 -6.8443 -6.8443 -3.4953 -3.4953 -3.4942 -3.4942 -3.3747 -3.3747 -3.3545 -3.3545 -2.7397 -2.7397 -2.7326 -2.7326 -2.4957 -2.4957 -2.4907 -2.4907 -2.4898 -2.4898 -2.4778 -2.4778 4.5072 4.5072 5.5859 5.5859 5.6233 5.6233 5.6267 5.6267 5.6501 5.6501 5.6508 5.6508 6.4290 6.4290 6.5848 6.5848 7.4282 7.4282 7.4823 7.4823 7.5107 7.5107 7.9362 7.9362 7.9493 7.9493 7.9628 7.9628 8.0230 8.0230 8.5210 8.5210 8.5449 8.5449 9.0820 9.0820 11.5690 11.5690 11.6292 11.6292 11.6502 11.6502 11.6861 11.6861 11.9337 11.9337 12.2600 12.2600 12.5683 12.5683 13.5921 13.5921 13.6290 13.6290 13.6296 13.6296 13.6852 13.6852 13.6880 13.6880 15.8742 15.8742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9708 0.9708 0.2855 0.2855 0.0784 0.0784 0.0060 0.0060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0987 ( 9302 PWs) bands (ev): -67.7672 -67.7672 -67.7671 -67.7671 -37.5361 -37.5361 -37.5361 -37.5361 -36.3417 -36.3417 -36.3417 -36.3417 -36.3212 -36.3212 -36.3212 -36.3212 -8.6138 -8.6138 -8.4360 -8.4360 -7.8324 -7.8324 -7.5564 -7.5564 -6.9469 -6.9469 -6.8721 -6.8721 -3.4950 -3.4950 -3.4945 -3.4945 -3.3695 -3.3695 -3.3595 -3.3595 -2.7379 -2.7379 -2.7343 -2.7343 -2.4913 -2.4913 -2.4905 -2.4905 -2.4900 -2.4900 -2.4824 -2.4824 4.6916 4.6916 5.1766 5.1766 5.6294 5.6294 5.6324 5.6324 5.6429 5.6429 5.6452 5.6452 6.6016 6.6016 6.6137 6.6137 7.4957 7.4957 7.5459 7.5459 7.6871 7.6871 7.7244 7.7244 7.8532 7.8532 8.2382 8.2382 8.2445 8.2445 8.4445 8.4445 8.4600 8.4600 8.6302 8.6302 11.5760 11.5760 11.6233 11.6233 11.6292 11.6292 11.6638 11.6638 12.3366 12.3366 12.3800 12.3800 12.4999 12.4999 13.1817 13.1817 13.6282 13.6282 13.6317 13.6317 13.6848 13.6848 13.6891 13.6891 16.0585 16.0585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9524 0.9524 0.3809 0.3809 0.2853 0.2853 0.0304 0.0304 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9318 PWs) bands (ev): -67.7694 -67.7694 -67.7661 -67.7661 -37.5378 -37.5378 -37.5377 -37.5377 -36.3447 -36.3447 -36.3446 -36.3446 -36.3219 -36.3219 -36.3218 -36.3218 -8.5714 -8.5714 -8.1357 -8.1357 -8.0250 -8.0250 -7.3876 -7.3876 -7.0953 -7.0953 -6.9343 -6.9343 -3.4420 -3.4420 -3.4396 -3.4396 -3.3251 -3.3251 -3.3037 -3.3037 -2.6757 -2.6757 -2.6690 -2.6690 -2.4943 -2.4943 -2.4814 -2.4814 -2.4545 -2.4545 -2.4483 -2.4483 4.4479 4.4479 5.4955 5.4955 5.5527 5.5527 5.5671 5.5671 5.7209 5.7209 5.7559 5.7559 6.2805 6.2805 6.4601 6.4601 6.5104 6.5104 7.2686 7.2686 7.4188 7.4188 7.7963 7.7963 7.8699 7.8699 7.9687 7.9687 8.2543 8.2543 8.4686 8.4686 8.6123 8.6123 9.1249 9.1249 11.3939 11.3939 11.5121 11.5121 11.6605 11.6605 11.7024 11.7024 12.3932 12.3932 12.4811 12.4811 12.7611 12.7611 13.3897 13.3897 13.3996 13.3996 13.4916 13.4916 13.5819 13.5819 13.9935 13.9935 16.1748 16.1748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0384 0.0384 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0987 ( 9322 PWs) bands (ev): -67.7683 -67.7683 -67.7676 -67.7676 -37.5377 -37.5377 -37.5377 -37.5377 -36.3447 -36.3447 -36.3447 -36.3447 -36.3218 -36.3218 -36.3218 -36.3218 -8.5111 -8.5111 -8.3411 -8.3411 -7.7840 -7.7840 -7.5216 -7.5216 -7.0319 -7.0319 -6.9600 -6.9600 -3.4414 -3.4414 -3.4402 -3.4402 -3.3197 -3.3197 -3.3090 -3.3090 -2.6739 -2.6739 -2.6706 -2.6706 -2.4908 -2.4908 -2.4843 -2.4843 -2.4534 -2.4534 -2.4503 -2.4503 4.6237 4.6237 5.0834 5.0834 5.5720 5.5720 5.5845 5.5845 5.7290 5.7290 5.7472 5.7472 6.3309 6.3309 6.4323 6.4323 6.8610 6.8610 7.2770 7.2770 7.3468 7.3468 7.5616 7.5616 7.9572 7.9572 8.1285 8.1285 8.2316 8.2316 8.5020 8.5020 8.6197 8.6197 8.9319 8.9319 11.4264 11.4264 11.5356 11.5356 11.5716 11.5716 11.6584 11.6584 12.5180 12.5180 12.5592 12.5592 12.9602 12.9602 13.3941 13.3941 13.3976 13.3976 13.4930 13.4930 13.5573 13.5573 13.6442 13.6442 16.3882 16.3882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9974 0.9974 0.9651 0.9651 0.0447 0.0447 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9352 PWs) bands (ev): -67.7701 -67.7701 -67.7681 -67.7681 -37.5417 -37.5417 -37.5416 -37.5416 -36.3521 -36.3521 -36.3520 -36.3520 -36.3231 -36.3231 -36.3230 -36.3230 -8.2988 -8.2988 -7.9134 -7.9134 -7.8916 -7.8916 -7.3190 -7.3190 -7.2821 -7.2821 -7.1155 -7.1155 -3.4059 -3.4059 -3.3992 -3.3992 -3.1719 -3.1719 -3.1479 -3.1479 -2.6146 -2.6146 -2.6130 -2.6130 -2.4593 -2.4593 -2.4442 -2.4442 -2.2629 -2.2629 -2.2359 -2.2359 4.3189 4.3189 4.8391 4.8391 5.3731 5.3731 5.4274 5.4274 5.5968 5.5968 5.9364 5.9364 6.0357 6.0357 6.2016 6.2016 6.3096 6.3096 6.8246 6.8246 6.8677 6.8677 7.4426 7.4426 7.6505 7.6505 7.9561 7.9561 7.9962 7.9962 8.5578 8.5578 8.7384 8.7384 9.2822 9.2822 11.2628 11.2628 11.3919 11.3919 11.7212 11.7212 11.7401 11.7401 12.0488 12.0488 12.0686 12.0686 12.7543 12.7543 12.7726 12.7726 13.2656 13.2656 13.7936 13.7936 14.3988 14.3988 14.8318 14.8318 16.6097 16.6097 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.0987 ( 9359 PWs) bands (ev): -67.7698 -67.7698 -67.7691 -67.7691 -37.5417 -37.5417 -37.5417 -37.5417 -36.3520 -36.3520 -36.3520 -36.3520 -36.3231 -36.3231 -36.3231 -36.3231 -8.2488 -8.2488 -8.1079 -8.1079 -7.6731 -7.6731 -7.4635 -7.4635 -7.1929 -7.1929 -7.1344 -7.1344 -3.4041 -3.4041 -3.4008 -3.4008 -3.1659 -3.1659 -3.1539 -3.1539 -2.6141 -2.6141 -2.6133 -2.6133 -2.4556 -2.4556 -2.4481 -2.4481 -2.2565 -2.2565 -2.2430 -2.2430 4.4345 4.4345 4.6928 4.6928 5.4354 5.4354 5.4402 5.4402 5.5831 5.5831 5.9099 5.9099 5.9585 5.9585 6.0066 6.0066 6.5367 6.5367 6.9583 6.9583 6.9793 6.9793 7.2344 7.2344 7.5612 7.5612 7.8417 7.8417 8.2433 8.2433 8.5867 8.5867 8.8025 8.8025 9.1392 9.1392 11.3364 11.3364 11.4812 11.4812 11.5610 11.5610 11.6576 11.6576 12.0554 12.0554 12.0631 12.0631 12.7634 12.7634 12.7712 12.7712 13.4820 13.4820 13.7366 13.7366 14.4316 14.4316 14.6364 14.6364 16.8464 16.8464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9836 0.9836 0.0473 0.0473 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9364 PWs) bands (ev): -67.7700 -67.7700 -67.7684 -67.7684 -37.5456 -37.5456 -37.5456 -37.5456 -36.3595 -36.3595 -36.3595 -36.3595 -36.3241 -36.3241 -36.3240 -36.3240 -8.0122 -8.0122 -7.7879 -7.7879 -7.6852 -7.6852 -7.3858 -7.3858 -7.2995 -7.2995 -7.2330 -7.2330 -3.4056 -3.4056 -3.3988 -3.3988 -3.0493 -3.0493 -3.0239 -3.0239 -2.6156 -2.6156 -2.6104 -2.6104 -2.3988 -2.3988 -2.3833 -2.3833 -1.9767 -1.9767 -1.9121 -1.9121 4.1276 4.1276 4.2003 4.2003 4.9492 4.9492 5.0908 5.0908 5.2879 5.2879 5.7432 5.7432 6.0746 6.0746 6.3547 6.3547 6.4842 6.4842 6.5888 6.5888 6.8664 6.8664 7.2093 7.2093 7.2687 7.2687 7.8095 7.8095 8.0060 8.0060 8.4513 8.4513 8.8557 8.8557 9.1937 9.1937 11.1611 11.1611 11.2025 11.2025 11.2938 11.2938 11.3604 11.3604 11.7679 11.7679 11.8249 11.8249 12.0880 12.0880 12.1279 12.1279 13.7959 13.7959 14.2066 14.2066 15.2540 15.2540 15.5646 15.5646 16.9173 16.9173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4330 0.0987 ( 9370 PWs) bands (ev): -67.7700 -67.7700 -67.7691 -67.7691 -37.5456 -37.5456 -37.5456 -37.5456 -36.3595 -36.3595 -36.3595 -36.3595 -36.3241 -36.3241 -36.3240 -36.3240 -7.9781 -7.9781 -7.8845 -7.8845 -7.5770 -7.5770 -7.4512 -7.4512 -7.2704 -7.2704 -7.2425 -7.2425 -3.4038 -3.4038 -3.4004 -3.4004 -3.0428 -3.0428 -3.0301 -3.0301 -2.6142 -2.6142 -2.6116 -2.6116 -2.3951 -2.3951 -2.3873 -2.3873 -1.9610 -1.9610 -1.9287 -1.9287 4.1048 4.1048 4.1698 4.1698 5.0472 5.0472 5.1815 5.1815 5.3438 5.3438 5.6885 5.6885 6.1096 6.1096 6.2165 6.2165 6.2558 6.2558 6.6970 6.6970 6.7271 6.7271 7.0424 7.0424 7.5085 7.5085 7.9494 7.9494 8.2700 8.2700 8.5617 8.5617 8.6707 8.6707 8.9843 8.9843 11.1670 11.1670 11.1833 11.1833 11.4203 11.4203 11.4687 11.4687 11.6466 11.6466 11.6985 11.6985 12.1000 12.1000 12.1132 12.1132 13.9290 13.9290 14.1335 14.1335 15.3160 15.3160 15.4686 15.4686 17.0842 17.0843 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0999 0.0999 0.0025 0.0025 0.0000 0.0000 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 ( 9394 PWs) bands (ev): -67.7719 -67.7719 -67.7693 -67.7693 -37.5473 -37.5473 -37.5473 -37.5473 -36.3627 -36.3627 -36.3627 -36.3627 -36.3245 -36.3245 -36.3244 -36.3244 -7.9262 -7.9262 -7.6805 -7.6805 -7.6652 -7.6652 -7.3499 -7.3499 -7.3170 -7.3170 -7.2677 -7.2677 -3.4111 -3.4111 -3.4045 -3.4045 -3.0119 -3.0119 -2.9873 -2.9873 -2.6141 -2.6141 -2.6053 -2.6053 -2.3689 -2.3689 -2.3534 -2.3534 -1.8452 -1.8452 -1.7607 -1.7607 3.8653 3.8653 4.1533 4.1533 4.6650 4.6650 4.8516 4.8516 5.2554 5.2554 5.6814 5.6814 6.0759 6.0759 6.3330 6.3330 6.4986 6.4986 6.9258 6.9258 6.9358 6.9358 7.0535 7.0535 7.2829 7.2829 7.3947 7.3947 8.0060 8.0060 8.6466 8.6466 8.9117 8.9117 9.0012 9.0012 10.7622 10.7622 10.7945 10.7945 11.2493 11.2493 11.4267 11.4267 11.7648 11.7648 11.7863 11.7863 11.8267 11.8267 11.8709 11.8709 14.0545 14.0545 14.2735 14.2735 15.3515 15.3515 15.8072 15.8072 17.4906 17.4907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5774 0.0987 ( 9382 PWs) bands (ev): -67.7703 -67.7703 -67.7695 -67.7695 -37.5473 -37.5473 -37.5473 -37.5473 -36.3627 -36.3627 -36.3626 -36.3626 -36.3245 -36.3245 -36.3244 -36.3244 -7.8941 -7.8941 -7.8037 -7.8037 -7.5306 -7.5306 -7.4119 -7.4119 -7.2923 -7.2923 -7.2740 -7.2740 -3.4094 -3.4094 -3.4061 -3.4061 -3.0055 -3.0055 -2.9932 -2.9932 -2.6118 -2.6118 -2.6075 -2.6075 -2.3652 -2.3652 -2.3574 -2.3574 -1.8244 -1.8244 -1.7821 -1.7821 3.8737 3.8737 3.9941 3.9941 4.8707 4.8707 4.9727 4.9727 5.3412 5.3412 5.6782 5.6782 6.1100 6.1100 6.2091 6.2091 6.2673 6.2673 6.5258 6.5258 6.7089 6.7089 7.0464 7.0464 7.7274 7.7274 7.8355 7.8355 8.2893 8.2893 8.5723 8.5723 8.7133 8.7133 8.7634 8.7634 10.7677 10.7677 10.7891 10.7891 11.3959 11.3959 11.5253 11.5253 11.6382 11.6382 11.7431 11.7431 11.8216 11.8216 11.8289 11.8289 14.1254 14.1254 14.2424 14.2424 15.4533 15.4533 15.6820 15.6820 17.5473 17.5473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.1712 0.1712 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 9343 PWs) bands (ev): -67.7688 -67.7688 -67.7687 -67.7687 -37.5409 -37.5409 -37.5401 -37.5401 -36.3505 -36.3505 -36.3491 -36.3491 -36.3230 -36.3230 -36.3226 -36.3226 -8.3810 -8.3810 -7.9624 -7.9624 -7.9459 -7.9459 -7.3357 -7.3357 -7.2339 -7.2339 -7.0690 -7.0690 -3.4006 -3.4006 -3.3941 -3.3941 -3.2238 -3.2238 -3.2011 -3.2011 -2.6037 -2.6037 -2.5986 -2.5986 -2.4870 -2.4870 -2.4729 -2.4729 -2.3382 -2.3382 -2.3199 -2.3199 4.3617 4.3617 5.0783 5.0783 5.4287 5.4287 5.4926 5.4926 5.8430 5.8430 5.8630 5.8630 5.9432 5.9432 6.1146 6.1146 6.4510 6.4510 6.7724 6.7724 7.2312 7.2312 7.3528 7.3528 7.6284 7.6284 7.9609 7.9609 8.2572 8.2572 8.4417 8.4417 8.9035 8.9035 9.0967 9.0967 11.2757 11.2757 11.4730 11.4730 11.6240 11.6240 11.7442 11.7442 12.2793 12.2793 12.3039 12.3039 12.8676 12.8676 12.8999 12.8999 13.1463 13.1463 13.6855 13.6855 14.1108 14.1108 14.6038 14.6038 16.6425 16.6425 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3702 0.3702 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.0987 ( 9338 PWs) bands (ev): -67.7689 -67.7689 -67.7682 -67.7682 -37.5409 -37.5409 -37.5401 -37.5401 -36.3505 -36.3505 -36.3491 -36.3491 -36.3230 -36.3230 -36.3226 -36.3226 -8.3274 -8.3274 -8.1760 -8.1760 -7.7045 -7.7045 -7.4753 -7.4753 -7.1547 -7.1547 -7.0903 -7.0903 -3.3989 -3.3989 -3.3956 -3.3956 -3.2183 -3.2183 -3.2067 -3.2067 -2.6025 -2.6025 -2.5997 -2.5997 -2.4835 -2.4835 -2.4765 -2.4765 -2.3340 -2.3340 -2.3247 -2.3247 4.5052 4.5052 4.8465 4.8465 5.4851 5.4851 5.4956 5.4956 5.8408 5.8408 5.8471 5.8471 5.9718 5.9718 5.9952 5.9952 6.6142 6.6142 6.6813 6.6813 7.3304 7.3304 7.4004 7.4004 7.8803 7.8803 7.9031 7.9031 8.0564 8.0564 8.2406 8.2406 9.0177 9.0177 9.1178 9.1178 11.3575 11.3575 11.4599 11.4599 11.5856 11.5856 11.6248 11.6248 12.2854 12.2854 12.3114 12.3114 12.8678 12.8678 12.9028 12.9028 13.3927 13.3927 13.6538 13.6538 14.1298 14.1298 14.3616 14.3616 16.8770 16.8770 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9075 0.9075 0.3566 0.3566 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9361 PWs) bands (ev): -67.7694 -67.7694 -67.7690 -67.7690 -37.5455 -37.5455 -37.5434 -37.5434 -36.3588 -36.3588 -36.3554 -36.3554 -36.3246 -36.3246 -36.3235 -36.3235 -8.0857 -8.0857 -7.8411 -7.8411 -7.7173 -7.7173 -7.3938 -7.3938 -7.2914 -7.2914 -7.2152 -7.2152 -3.3709 -3.3709 -3.3622 -3.3622 -3.1035 -3.1035 -3.0793 -3.0793 -2.5660 -2.5660 -2.5605 -2.5605 -2.4357 -2.4357 -2.4221 -2.4221 -2.1061 -2.1061 -2.0573 -2.0573 4.2724 4.2724 4.3660 4.3660 5.2419 5.2419 5.2672 5.2672 5.4108 5.4108 5.8628 5.8628 6.0061 6.0061 6.1664 6.1664 6.2202 6.2202 6.5241 6.5241 6.8249 6.8249 7.1665 7.1665 7.5613 7.5613 7.8643 7.8643 8.0566 8.0566 8.5403 8.5403 8.7341 8.7341 9.1331 9.1331 11.3497 11.3497 11.3810 11.3810 11.4298 11.4298 11.4686 11.4686 11.6216 11.6216 11.8507 11.8507 12.2172 12.2172 12.2812 12.2812 13.6808 13.6808 14.1408 14.1408 15.1066 15.1066 15.4090 15.4090 17.1276 17.1276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4105 0.4105 0.0000 0.0000 0.0000 0.0000 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 0.0987 ( 9368 PWs) bands (ev): -67.7701 -67.7701 -67.7692 -67.7692 -37.5455 -37.5455 -37.5434 -37.5434 -36.3588 -36.3588 -36.3554 -36.3554 -36.3246 -36.3246 -36.3235 -36.3235 -8.0479 -8.0479 -7.9446 -7.9446 -7.6019 -7.6019 -7.4649 -7.4649 -7.2590 -7.2590 -7.2264 -7.2264 -3.3688 -3.3688 -3.3642 -3.3642 -3.0979 -3.0979 -3.0848 -3.0848 -2.5646 -2.5646 -2.5618 -2.5618 -2.4325 -2.4325 -2.4256 -2.4256 -2.0946 -2.0946 -2.0696 -2.0696 4.2937 4.2937 4.3508 4.3508 5.3097 5.3097 5.3463 5.3463 5.4097 5.4097 5.7096 5.7096 5.9490 5.9490 5.9952 5.9952 6.2703 6.2703 6.5351 6.5351 6.9772 6.9772 7.4023 7.4023 7.4664 7.4664 7.8950 7.8950 7.9345 7.9345 8.3161 8.3161 8.9410 8.9410 9.1393 9.1393 11.3557 11.3557 11.4067 11.4067 11.4679 11.4679 11.4946 11.4946 11.5665 11.5665 11.7241 11.7241 12.2169 12.2169 12.2790 12.2790 13.8351 13.8351 14.0622 14.0622 15.1515 15.1515 15.2973 15.2973 17.3083 17.3083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9757 0.9757 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 = 0.1250 0.5052-0.0000 ( 9361 PWs) bands (ev): -67.7692 -67.7692 -67.7688 -67.7688 -37.5487 -37.5487 -37.5458 -37.5458 -36.3646 -36.3646 -36.3598 -36.3598 -36.3256 -36.3256 -36.3242 -36.3242 -7.8962 -7.8962 -7.7183 -7.7183 -7.6254 -7.6254 -7.4010 -7.4010 -7.3108 -7.3108 -7.2756 -7.2756 -3.3615 -3.3615 -3.3514 -3.3514 -3.0374 -3.0374 -3.0135 -3.0135 -2.5536 -2.5536 -2.5434 -2.5434 -2.3761 -2.3761 -2.3638 -2.3638 -1.9215 -1.9215 -1.8454 -1.8454 3.9063 3.9063 4.2327 4.2327 4.8494 4.8494 4.9632 4.9632 5.3820 5.3820 5.6319 5.6319 5.9634 5.9634 6.1412 6.1412 6.4211 6.4211 6.6037 6.6037 6.6625 6.6625 7.1138 7.1138 7.5546 7.5546 7.6435 7.6435 7.9488 7.9488 8.6592 8.6592 8.7246 8.7246 8.9681 8.9681 10.6891 10.6891 10.7648 10.7648 11.2630 11.2630 11.5288 11.5288 11.6323 11.6323 11.7607 11.7607 11.8242 11.8242 11.9398 11.9398 14.0701 14.0701 14.3229 14.3229 15.5026 15.5026 15.9045 15.9045 17.7079 17.7079 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9984 0.2419 0.2419 0.0000 0.0000 0.0000 0.0000 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 0.0987 ( 9362 PWs) bands (ev): -67.7692 -67.7692 -67.7689 -67.7689 -37.5487 -37.5487 -37.5458 -37.5458 -36.3646 -36.3646 -36.3598 -36.3598 -36.3256 -36.3256 -36.3242 -36.3242 -7.8687 -7.8687 -7.7936 -7.7936 -7.5416 -7.5416 -7.4449 -7.4449 -7.2975 -7.2975 -7.2811 -7.2811 -3.3592 -3.3592 -3.3537 -3.3537 -3.0316 -3.0316 -3.0188 -3.0188 -2.5511 -2.5511 -2.5459 -2.5459 -2.3732 -2.3732 -2.3671 -2.3671 -1.9030 -1.9030 -1.8641 -1.8641 3.9413 3.9413 4.0878 4.0878 5.0244 5.0244 5.1022 5.1022 5.3716 5.3716 5.5860 5.5860 5.9613 5.9613 6.0160 6.0160 6.2664 6.2664 6.5745 6.5745 6.6918 6.6918 7.0645 7.0645 7.5019 7.5019 7.9223 7.9223 8.1632 8.1632 8.3481 8.3481 8.7907 8.7907 8.9692 8.9692 10.6922 10.6922 10.7503 10.7503 11.3396 11.3396 11.5270 11.5270 11.6204 11.6204 11.7626 11.7626 11.8126 11.8126 11.8464 11.8464 14.1520 14.1520 14.2803 14.2803 15.5948 15.5948 15.7956 15.7956 17.7969 17.7969 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.4325 0.4325 0.0000 0.0000 0.0000 0.0000 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 ( 9375 PWs) bands (ev): -67.7699 -67.7699 -67.7698 -67.7698 -37.5492 -37.5492 -37.5452 -37.5452 -36.3652 -36.3652 -36.3583 -36.3583 -36.3264 -36.3264 -36.3243 -36.3243 -7.8399 -7.8399 -7.7823 -7.7823 -7.5415 -7.5415 -7.4961 -7.4961 -7.2989 -7.2989 -7.2894 -7.2894 -3.2999 -3.2999 -3.2856 -3.2856 -3.0760 -3.0760 -3.0538 -3.0538 -2.4787 -2.4787 -2.4567 -2.4567 -2.3822 -2.3822 -2.3699 -2.3699 -2.0176 -2.0176 -1.9520 -1.9520 3.9539 3.9539 4.3270 4.3270 5.0809 5.0809 5.1308 5.1308 5.4310 5.4310 5.6004 5.6004 5.8716 5.8716 5.9630 5.9630 6.3315 6.3315 6.3846 6.3846 6.3977 6.3977 7.1753 7.1753 7.5075 7.5075 8.0518 8.0518 8.1739 8.1739 8.2247 8.2247 8.5726 8.5726 9.0229 9.0229 10.6249 10.6249 10.7025 10.7025 11.3378 11.3378 11.4663 11.4663 11.6078 11.6078 11.7311 11.7311 11.8131 11.8131 11.9809 11.9809 14.0808 14.0808 14.3493 14.3493 15.6453 15.6453 16.0043 16.0043 18.2805 18.2805 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6588 0.6588 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 = 0.2500 0.4330 0.0987 ( 9361 PWs) bands (ev): -67.7695 -67.7695 -67.7686 -67.7686 -37.5492 -37.5492 -37.5452 -37.5452 -36.3652 -36.3652 -36.3583 -36.3583 -36.3264 -36.3264 -36.3243 -36.3243 -7.8271 -7.8271 -7.7986 -7.7986 -7.5283 -7.5283 -7.5059 -7.5059 -7.2983 -7.2983 -7.2901 -7.2901 -3.2963 -3.2963 -3.2891 -3.2891 -3.0721 -3.0721 -3.0574 -3.0574 -2.4735 -2.4735 -2.4622 -2.4622 -2.3794 -2.3794 -2.3730 -2.3730 -2.0028 -2.0028 -1.9668 -1.9668 4.0215 4.0215 4.1968 4.1968 5.1981 5.1981 5.2556 5.2556 5.4051 5.4051 5.6108 5.6108 5.6250 5.6250 5.8230 5.8230 6.2989 6.2989 6.5775 6.5775 6.8049 6.8049 6.9500 6.9500 7.5114 7.5114 7.6269 7.6269 8.0634 8.0634 8.3946 8.3946 8.8767 8.8767 9.0263 9.0263 10.6279 10.6279 10.6975 10.6975 11.3316 11.3316 11.4069 11.4069 11.6863 11.6863 11.7358 11.7358 11.8148 11.8148 11.8838 11.8838 14.1680 14.1680 14.3049 14.3049 15.7268 15.7268 15.9051 15.9051 18.3186 18.3187 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0060 0.0060 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 = 0.2500 0.5774-0.0000 ( 9377 PWs) bands (ev): -67.7700 -67.7700 -67.7699 -67.7699 -37.5508 -37.5508 -37.5459 -37.5459 -36.3678 -36.3678 -36.3595 -36.3595 -36.3273 -36.3273 -36.3247 -36.3247 -7.7774 -7.7774 -7.7013 -7.7013 -7.5456 -7.5456 -7.4586 -7.4586 -7.3276 -7.3276 -7.3093 -7.3093 -3.2606 -3.2606 -3.2425 -3.2425 -3.0735 -3.0735 -3.0525 -3.0525 -2.4582 -2.4582 -2.4364 -2.4364 -2.3069 -2.3069 -2.2831 -2.2831 -2.0198 -2.0198 -1.9542 -1.9542 3.7902 3.7902 4.4232 4.4232 4.9856 4.9856 5.1395 5.1395 5.2131 5.2131 5.7105 5.7105 5.8247 5.8247 5.9705 5.9705 6.0549 6.0549 6.3361 6.3361 6.3471 6.3471 7.1444 7.1444 7.8596 7.8596 7.9389 7.9389 7.9719 7.9719 8.2720 8.2720 8.4178 8.4178 9.0446 9.0446 10.2673 10.2673 10.3457 10.3457 11.2911 11.2911 11.4278 11.4278 11.5425 11.5425 11.6212 11.6212 11.7090 11.7090 12.0437 12.0437 14.2614 14.2614 14.3599 14.3599 15.8162 15.8162 16.2331 16.2331 18.8410 18.8411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9958 0.9958 0.4190 0.4190 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.0987 ( 9365 PWs) bands (ev): -67.7697 -67.7697 -67.7689 -67.7689 -37.5508 -37.5508 -37.5459 -37.5459 -36.3678 -36.3678 -36.3595 -36.3595 -36.3273 -36.3273 -36.3247 -36.3247 -7.7627 -7.7627 -7.7263 -7.7263 -7.5179 -7.5179 -7.4761 -7.4761 -7.3248 -7.3248 -7.3121 -7.3121 -3.2562 -3.2562 -3.2471 -3.2471 -3.0709 -3.0709 -3.0548 -3.0548 -2.4528 -2.4528 -2.4418 -2.4418 -2.3045 -2.3045 -2.2870 -2.2870 -2.0071 -2.0071 -1.9654 -1.9654 3.8905 3.8905 4.1714 4.1714 5.0831 5.0831 5.2016 5.2016 5.3565 5.3565 5.4802 5.4802 5.9339 5.9339 5.9508 5.9508 5.9966 5.9966 6.5617 6.5617 6.6565 6.6565 6.7909 6.7909 7.3455 7.3455 7.6201 7.6201 8.3439 8.3439 8.4502 8.4502 8.7476 8.7476 8.9323 8.9323 10.2755 10.2755 10.3475 10.3475 11.2792 11.2792 11.3581 11.3581 11.5392 11.5392 11.6215 11.6215 11.7848 11.7848 11.9540 11.9540 14.3033 14.3033 14.3586 14.3586 15.9171 15.9171 16.1244 16.1244 18.8917 18.8917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9966 0.9966 0.4133 0.4133 0.0000 0.0000 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 0.1443-0.0987 ( 9322 PWs) bands (ev): -67.7683 -67.7683 -67.7676 -67.7676 -37.5377 -37.5377 -37.5377 -37.5377 -36.3447 -36.3447 -36.3447 -36.3447 -36.3218 -36.3218 -36.3218 -36.3218 -8.5111 -8.5111 -8.3411 -8.3411 -7.7840 -7.7840 -7.5216 -7.5216 -7.0319 -7.0319 -6.9600 -6.9600 -3.4414 -3.4414 -3.4402 -3.4402 -3.3197 -3.3197 -3.3090 -3.3090 -2.6739 -2.6739 -2.6706 -2.6706 -2.4908 -2.4908 -2.4843 -2.4843 -2.4534 -2.4534 -2.4503 -2.4503 4.6237 4.6237 5.0834 5.0834 5.5720 5.5720 5.5845 5.5845 5.7290 5.7290 5.7472 5.7472 6.3309 6.3309 6.4324 6.4324 6.8610 6.8610 7.2770 7.2770 7.3468 7.3468 7.5616 7.5616 7.9571 7.9571 8.1285 8.1285 8.2316 8.2316 8.5020 8.5020 8.6197 8.6197 8.9319 8.9319 11.4264 11.4264 11.5356 11.5356 11.5716 11.5716 11.6584 11.6584 12.5180 12.5180 12.5592 12.5592 12.9602 12.9602 13.3941 13.3941 13.3976 13.3976 13.4930 13.4930 13.5573 13.5573 13.6442 13.6442 16.3882 16.3882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9974 0.9974 0.9651 0.9651 0.0447 0.0447 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.0987 ( 9359 PWs) bands (ev): -67.7698 -67.7698 -67.7691 -67.7691 -37.5417 -37.5417 -37.5417 -37.5417 -36.3520 -36.3520 -36.3520 -36.3520 -36.3231 -36.3231 -36.3231 -36.3231 -8.2488 -8.2488 -8.1079 -8.1079 -7.6731 -7.6731 -7.4635 -7.4635 -7.1929 -7.1929 -7.1344 -7.1344 -3.4041 -3.4041 -3.4008 -3.4008 -3.1659 -3.1659 -3.1539 -3.1539 -2.6141 -2.6141 -2.6133 -2.6133 -2.4556 -2.4556 -2.4481 -2.4481 -2.2565 -2.2565 -2.2430 -2.2430 4.4345 4.4345 4.6928 4.6928 5.4354 5.4354 5.4402 5.4402 5.5831 5.5831 5.9098 5.9098 5.9585 5.9585 6.0066 6.0066 6.5367 6.5367 6.9584 6.9584 6.9793 6.9793 7.2344 7.2344 7.5612 7.5612 7.8417 7.8417 8.2433 8.2433 8.5867 8.5867 8.8025 8.8025 9.1392 9.1392 11.3364 11.3364 11.4812 11.4812 11.5610 11.5610 11.6576 11.6576 12.0554 12.0554 12.0631 12.0631 12.7634 12.7634 12.7712 12.7712 13.4820 13.4820 13.7366 13.7366 14.4316 14.4316 14.6364 14.6364 16.8464 16.8464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9836 0.9836 0.0473 0.0473 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4330-0.0987 ( 9370 PWs) bands (ev): -67.7700 -67.7700 -67.7691 -67.7691 -37.5456 -37.5456 -37.5456 -37.5456 -36.3595 -36.3595 -36.3595 -36.3595 -36.3241 -36.3241 -36.3240 -36.3240 -7.9781 -7.9781 -7.8845 -7.8845 -7.5770 -7.5770 -7.4512 -7.4512 -7.2704 -7.2704 -7.2425 -7.2425 -3.4038 -3.4038 -3.4004 -3.4004 -3.0428 -3.0428 -3.0301 -3.0301 -2.6142 -2.6142 -2.6116 -2.6116 -2.3951 -2.3951 -2.3873 -2.3873 -1.9610 -1.9610 -1.9287 -1.9287 4.1049 4.1049 4.1697 4.1697 5.0473 5.0473 5.1815 5.1815 5.3438 5.3438 5.6885 5.6885 6.1096 6.1096 6.2165 6.2165 6.2558 6.2558 6.6970 6.6970 6.7271 6.7271 7.0424 7.0424 7.5085 7.5085 7.9494 7.9494 8.2700 8.2700 8.5617 8.5617 8.6707 8.6707 8.9843 8.9843 11.1670 11.1670 11.1833 11.1833 11.4203 11.4203 11.4687 11.4687 11.6466 11.6466 11.6985 11.6985 12.1000 12.1000 12.1132 12.1132 13.9290 13.9290 14.1335 14.1335 15.3160 15.3160 15.4686 15.4686 17.0842 17.0842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0999 0.0999 0.0025 0.0025 0.0000 0.0000 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 0.3608-0.0987 ( 9368 PWs) bands (ev): -67.7701 -67.7701 -67.7692 -67.7692 -37.5455 -37.5455 -37.5434 -37.5434 -36.3588 -36.3588 -36.3554 -36.3554 -36.3246 -36.3246 -36.3235 -36.3235 -8.0479 -8.0479 -7.9446 -7.9446 -7.6019 -7.6019 -7.4649 -7.4649 -7.2590 -7.2590 -7.2264 -7.2264 -3.3688 -3.3688 -3.3642 -3.3642 -3.0979 -3.0979 -3.0848 -3.0848 -2.5646 -2.5646 -2.5618 -2.5618 -2.4325 -2.4325 -2.4256 -2.4256 -2.0946 -2.0946 -2.0696 -2.0696 4.2938 4.2938 4.3507 4.3507 5.3098 5.3098 5.3463 5.3463 5.4097 5.4097 5.7096 5.7096 5.9490 5.9490 5.9953 5.9953 6.2703 6.2703 6.5351 6.5351 6.9772 6.9772 7.4023 7.4023 7.4664 7.4664 7.8950 7.8950 7.9344 7.9344 8.3161 8.3161 8.9410 8.9410 9.1394 9.1394 11.3557 11.3557 11.4067 11.4067 11.4679 11.4679 11.4946 11.4946 11.5665 11.5665 11.7241 11.7241 12.2169 12.2169 12.2790 12.2790 13.8351 13.8351 14.0622 14.0622 15.1515 15.1515 15.2973 15.2973 17.3083 17.3083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9757 0.9757 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 =-0.1250 0.5052-0.0987 ( 9362 PWs) bands (ev): -67.7692 -67.7692 -67.7689 -67.7689 -37.5487 -37.5487 -37.5458 -37.5458 -36.3646 -36.3646 -36.3598 -36.3598 -36.3256 -36.3256 -36.3242 -36.3242 -7.8687 -7.8687 -7.7936 -7.7936 -7.5416 -7.5416 -7.4450 -7.4450 -7.2975 -7.2975 -7.2811 -7.2811 -3.3592 -3.3592 -3.3537 -3.3537 -3.0316 -3.0316 -3.0188 -3.0188 -2.5511 -2.5511 -2.5459 -2.5459 -2.3732 -2.3732 -2.3671 -2.3671 -1.9030 -1.9030 -1.8641 -1.8641 3.9414 3.9414 4.0878 4.0878 5.0245 5.0245 5.1021 5.1021 5.3716 5.3716 5.5860 5.5860 5.9612 5.9612 6.0161 6.0161 6.2664 6.2664 6.5746 6.5746 6.6918 6.6918 7.0644 7.0644 7.5019 7.5019 7.9223 7.9223 8.1631 8.1631 8.3481 8.3481 8.7907 8.7907 8.9693 8.9693 10.6922 10.6922 10.7503 10.7503 11.3396 11.3396 11.5270 11.5270 11.6204 11.6204 11.7626 11.7626 11.8126 11.8126 11.8464 11.8464 14.1520 14.1520 14.2803 14.2803 15.5948 15.5948 15.7956 15.7956 17.7966 17.7966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.4325 0.4325 0.0000 0.0000 0.0000 0.0000 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 11.6167 ev ! total energy = -884.57100855 Ry Harris-Foulkes estimate = -884.57100856 Ry estimated scf accuracy < 7.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -336.62683223 Ry hartree contribution = 230.49326850 Ry xc contribution = -182.69957589 Ry ewald contribution = -595.73696566 Ry smearing contrib. (-TS) = -0.00090327 Ry convergence has been achieved in 15 iterations Writing output data file MnInO3.save init_run : 3.20s CPU 3.31s WALL ( 1 calls) electrons : 160.69s CPU 162.28s WALL ( 1 calls) Called by init_run: wfcinit : 2.98s CPU 3.03s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 141.08s CPU 142.43s WALL ( 15 calls) sum_band : 18.44s CPU 18.64s WALL ( 15 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 16 calls) v_h : 0.01s CPU 0.01s WALL ( 16 calls) v_xc : 0.06s CPU 0.06s WALL ( 16 calls) newd : 1.01s CPU 1.04s WALL ( 16 calls) mix_rho : 0.08s CPU 0.08s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.41s CPU 0.47s WALL ( 775 calls) cegterg : 135.60s CPU 136.82s WALL ( 375 calls) Called by sum_band: sum_band:bec : 1.33s CPU 1.32s WALL ( 375 calls) addusdens : 0.51s CPU 0.52s WALL ( 15 calls) Called by *egterg: h_psi : 79.64s CPU 80.40s WALL ( 1830 calls) s_psi : 4.80s CPU 4.94s WALL ( 1830 calls) g_psi : 0.22s CPU 0.22s WALL ( 1430 calls) cdiaghg : 32.81s CPU 33.16s WALL ( 1805 calls) cegterg:over : 6.80s CPU 6.81s WALL ( 1430 calls) cegterg:upda : 6.22s CPU 6.18s WALL ( 1430 calls) cegterg:last : 2.10s CPU 2.15s WALL ( 375 calls) cdiaghg:chol : 1.99s CPU 1.99s WALL ( 1805 calls) cdiaghg:inve : 1.47s CPU 1.49s WALL ( 1805 calls) cdiaghg:para : 2.70s CPU 2.68s WALL ( 3610 calls) Called by h_psi: h_psi:vloc : 65.60s CPU 66.36s WALL ( 1830 calls) h_psi:vnl : 13.74s CPU 13.70s WALL ( 1830 calls) add_vuspsi : 7.08s CPU 7.01s WALL ( 1830 calls) General routines calbec : 9.15s CPU 9.21s WALL ( 2205 calls) fft : 0.12s CPU 0.15s WALL ( 480 calls) ffts : 0.05s CPU 0.04s WALL ( 124 calls) fftw : 73.87s CPU 74.96s WALL ( 509496 calls) interpolate : 0.07s CPU 0.08s WALL ( 124 calls) Parallel routines fft_scatter : 24.28s CPU 24.89s WALL ( 510100 calls) PWSCF : 2m49.19s CPU 2m52.67s WALL This run was terminated on: 19:35:15 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=