Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18: 5:16 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 file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 24 14 4 2146 945 150 Max 25 15 5 2159 969 165 Sum 877 511 151 77507 34283 5629 bravais-lattice index = 14 lattice parameter (alat) = 6.2871 a.u. unit-cell volume = 787.5928 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 78.00 number of Kohn-Sham states= 94 kinetic-energy cutoff = 47.0000 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)= 6.287118 celldm(2)= 1.000000 celldm(3)= 3.659453 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 3.659453 ) 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 0.273265 ) 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 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 PseudoPot. # 3 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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) In 13.00 114.81800 In( 1.00) Fe 8.00 55.84500 Fe( 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 0.0910883), wk = 0.0104167 k( 3) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1443376 0.0910883), wk = 0.0312500 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2886751 0.0910883), wk = 0.0312500 k( 7) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.4330127 0.0910883), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5773503 0.0910883), wk = 0.0312500 k( 11) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.2165064 0.0910883), wk = 0.0625000 k( 13) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.3608439 0.0910883), wk = 0.0625000 k( 15) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.5051815 0.0910883), wk = 0.0625000 k( 17) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.4330127 0.0910883), wk = 0.0625000 k( 19) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.5773503 0.0910883), wk = 0.0625000 k( 21) = ( 0.0000000 0.1443376 -0.0910883), wk = 0.0312500 k( 22) = ( 0.0000000 0.2886751 -0.0910883), wk = 0.0312500 k( 23) = ( 0.0000000 0.4330127 -0.0910883), wk = 0.0312500 k( 24) = ( -0.1250000 0.3608439 -0.0910883), wk = 0.0625000 k( 25) = ( -0.1250000 0.5051815 -0.0910883), 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: 77507 G-vectors FFT dimensions: ( 40, 40, 135) Smooth grid: 34283 G-vectors FFT dimensions: ( 27, 27, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.36 Mb ( 248, 94) NL pseudopotentials 0.42 Mb ( 124, 220) Each V/rho on FFT grid 0.10 Mb ( 6400) Each G-vector array 0.02 Mb ( 2156) G-vector shells 0.01 Mb ( 1048) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.42 Mb ( 248, 376) Each subspace H/S matrix 0.13 Mb ( 94, 94) Each matrix 0.63 Mb ( 220, 2, 94) Arrays for rho mixing 0.78 Mb ( 6400, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 77.99306, renormalised to 78.00000 Starting wfc are 120 randomized atomic wfcs total cpu time spent up to now is 4.5 secs per-process dynamical memory: 46.3 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 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 9.0 secs total energy = -595.10937367 Ry Harris-Foulkes estimate = -597.83092908 Ry estimated scf accuracy < 3.49541172 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.48E-03, avg # of iterations = 3.5 total cpu time spent up to now is 16.0 secs total energy = -591.99103894 Ry Harris-Foulkes estimate = -603.48678711 Ry estimated scf accuracy < 48.14216199 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.48E-03, avg # of iterations = 4.0 total cpu time spent up to now is 22.8 secs total energy = -596.44726099 Ry Harris-Foulkes estimate = -598.06633423 Ry estimated scf accuracy < 7.31129055 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.48E-03, avg # of iterations = 2.4 total cpu time spent up to now is 27.1 secs total energy = -597.14955058 Ry Harris-Foulkes estimate = -597.18881358 Ry estimated scf accuracy < 0.23110424 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-04, avg # of iterations = 5.2 total cpu time spent up to now is 34.9 secs total energy = -597.24939437 Ry Harris-Foulkes estimate = -597.27659267 Ry estimated scf accuracy < 0.13000241 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-04, avg # of iterations = 1.0 total cpu time spent up to now is 38.6 secs total energy = -597.25508343 Ry Harris-Foulkes estimate = -597.26559400 Ry estimated scf accuracy < 0.03191949 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.09E-05, avg # of iterations = 2.5 total cpu time spent up to now is 42.9 secs total energy = -597.25703144 Ry Harris-Foulkes estimate = -597.25892905 Ry estimated scf accuracy < 0.00568279 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.29E-06, avg # of iterations = 6.8 total cpu time spent up to now is 51.4 secs total energy = -597.25891077 Ry Harris-Foulkes estimate = -597.25976388 Ry estimated scf accuracy < 0.00289373 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.71E-06, avg # of iterations = 10.7 total cpu time spent up to now is 59.1 secs total energy = -597.25912614 Ry Harris-Foulkes estimate = -597.25950398 Ry estimated scf accuracy < 0.00158875 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-06, avg # of iterations = 9.1 total cpu time spent up to now is 65.9 secs total energy = -597.25913780 Ry Harris-Foulkes estimate = -597.25926413 Ry estimated scf accuracy < 0.00036284 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.65E-07, avg # of iterations = 3.2 total cpu time spent up to now is 71.7 secs total energy = -597.25921500 Ry Harris-Foulkes estimate = -597.25922140 Ry estimated scf accuracy < 0.00003805 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.88E-08, avg # of iterations = 2.8 total cpu time spent up to now is 76.1 secs total energy = -597.25921020 Ry Harris-Foulkes estimate = -597.25921736 Ry estimated scf accuracy < 0.00001774 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-08, avg # of iterations = 3.0 total cpu time spent up to now is 81.3 secs total energy = -597.25921455 Ry Harris-Foulkes estimate = -597.25921521 Ry estimated scf accuracy < 0.00000192 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-09, avg # of iterations = 2.9 total cpu time spent up to now is 86.2 secs total energy = -597.25921474 Ry Harris-Foulkes estimate = -597.25921489 Ry estimated scf accuracy < 0.00000038 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-10, avg # of iterations = 3.2 total cpu time spent up to now is 91.5 secs total energy = -597.25921484 Ry Harris-Foulkes estimate = -597.25921486 Ry estimated scf accuracy < 0.00000006 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.08E-11, avg # of iterations = 2.9 total cpu time spent up to now is 96.3 secs total energy = -597.25921484 Ry Harris-Foulkes estimate = -597.25921485 Ry estimated scf accuracy < 0.00000002 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-11, avg # of iterations = 3.0 total cpu time spent up to now is 101.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4239 PWs) bands (ev): -10.1257 -10.1257 -9.8733 -9.8733 -9.5943 -9.5943 -9.2221 -9.2221 -8.3430 -8.3430 -8.2347 -8.2347 -4.8106 -4.8106 -4.8101 -4.8101 -4.6665 -4.6665 -4.6540 -4.6540 -4.0629 -4.0629 -4.0584 -4.0584 -3.7889 -3.7889 -3.7785 -3.7785 -3.7669 -3.7669 -3.7663 -3.7663 3.4249 3.4249 3.6148 3.6148 3.6229 3.6229 3.6232 3.6232 3.6315 3.6315 3.9375 3.9375 4.8419 4.8419 5.2414 5.2414 5.9446 5.9446 6.4251 6.4251 6.4820 6.4820 6.8028 6.8028 6.8635 6.8635 6.9639 6.9639 6.9665 6.9665 7.4519 7.4519 7.4751 7.4751 7.6048 7.6048 8.9393 8.9393 9.0101 9.0101 9.0829 9.0829 9.1300 9.1300 9.6103 9.6103 9.9829 9.9829 10.8810 10.8810 11.2053 11.2053 11.2071 11.2071 11.2856 11.2856 11.2882 11.2882 12.0573 12.0573 13.8698 13.8698 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.0911 ( 4262 PWs) bands (ev): -10.0834 -10.0834 -9.9701 -9.9701 -9.4711 -9.4711 -9.2984 -9.2984 -8.3119 -8.3119 -8.2583 -8.2583 -4.8106 -4.8106 -4.8103 -4.8103 -4.6633 -4.6633 -4.6572 -4.6572 -4.0618 -4.0618 -4.0596 -4.0596 -3.7864 -3.7864 -3.7813 -3.7813 -3.7668 -3.7668 -3.7666 -3.7666 3.5354 3.5354 3.6168 3.6168 3.6208 3.6208 3.6254 3.6254 3.6293 3.6293 3.7894 3.7894 4.8943 4.8943 5.0559 5.0559 6.4070 6.4070 6.4812 6.4812 6.5357 6.5357 6.6357 6.6357 6.6858 6.6858 7.1522 7.1522 7.1659 7.1659 7.1844 7.1844 7.3692 7.3692 7.3831 7.3831 8.9796 8.9796 9.0425 9.0425 9.0518 9.0518 9.1022 9.1022 9.8209 9.8209 9.9679 9.9679 11.0819 11.0819 11.2057 11.2057 11.2066 11.2066 11.2864 11.2864 11.2873 11.2873 11.6633 11.6633 14.1764 14.1764 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 4262 PWs) bands (ev): -10.0275 -10.0275 -9.8129 -9.8129 -9.4863 -9.4863 -9.1658 -9.1658 -8.4360 -8.4360 -8.3434 -8.3434 -4.7508 -4.7508 -4.7500 -4.7500 -4.6094 -4.6094 -4.5982 -4.5982 -3.9924 -3.9924 -3.9897 -3.9897 -3.7854 -3.7854 -3.7769 -3.7769 -3.7279 -3.7279 -3.7260 -3.7260 3.2610 3.2610 3.5287 3.5287 3.6620 3.6620 3.7278 3.7278 3.7394 3.7394 3.9602 3.9602 4.7417 4.7417 5.0807 5.0807 5.2833 5.2833 6.2187 6.2187 6.2819 6.2819 6.6352 6.6352 6.6736 6.6736 6.9692 6.9692 7.0822 7.0822 7.1061 7.1061 7.5034 7.5034 7.6641 7.6641 8.8648 8.8648 8.9236 8.9236 9.0987 9.0987 9.1391 9.1391 9.7744 9.7744 10.0305 10.0305 10.8220 10.8220 10.9867 10.9867 10.9983 10.9983 11.1182 11.1182 11.7157 11.7157 12.4844 12.4844 14.2289 14.2289 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.0911 ( 4254 PWs) bands (ev): -9.9894 -9.9894 -9.8901 -9.8901 -9.3859 -9.3859 -9.2342 -9.2342 -8.4091 -8.4091 -8.3634 -8.3634 -4.7506 -4.7506 -4.7502 -4.7502 -4.6067 -4.6067 -4.6009 -4.6009 -3.9917 -3.9917 -3.9903 -3.9903 -3.7833 -3.7833 -3.7790 -3.7790 -3.7274 -3.7274 -3.7264 -3.7264 3.3497 3.3497 3.4903 3.4903 3.6896 3.6896 3.7308 3.7308 3.7364 3.7364 3.8261 3.8261 4.7784 4.7784 4.8934 4.8934 5.6584 5.6584 6.0611 6.0611 6.3403 6.3403 6.4982 6.4982 6.7527 6.7527 6.9300 6.9300 7.1484 7.1484 7.2666 7.2666 7.3940 7.3940 7.5179 7.5179 8.9020 8.9020 8.9713 8.9713 9.0242 9.0242 9.0900 9.0900 9.9034 9.9034 10.0101 10.0101 10.9114 10.9114 10.9807 10.9807 11.0089 11.0089 11.0833 11.0833 11.8230 11.8230 12.1929 12.1929 14.5309 14.5309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 4292 PWs) bands (ev): -9.7829 -9.7829 -9.6592 -9.6592 -9.2222 -9.2222 -9.0357 -9.0357 -8.6258 -8.6258 -8.5731 -8.5731 -4.7051 -4.7051 -4.7020 -4.7020 -4.4418 -4.4418 -4.4309 -4.4309 -3.9229 -3.9229 -3.9221 -3.9221 -3.7467 -3.7467 -3.7389 -3.7389 -3.5071 -3.5071 -3.4973 -3.4973 3.0256 3.0256 3.3531 3.3531 3.6288 3.6288 3.6736 3.6736 4.0075 4.0075 4.0357 4.0357 4.1980 4.1980 4.6585 4.6585 4.9628 4.9628 5.6382 5.6382 5.8820 5.8820 6.2191 6.2191 6.3609 6.3609 6.5039 6.5039 6.8528 6.8528 6.9672 6.9672 7.5715 7.5715 7.6916 7.6916 8.8119 8.8119 8.9708 8.9708 9.1604 9.1604 9.2263 9.2263 9.5555 9.5555 9.6006 9.6006 10.3626 10.3626 10.3843 10.3843 10.6438 10.6438 11.0989 11.0989 13.0741 13.0741 13.4198 13.4198 14.9344 14.9344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.0911 ( 4287 PWs) bands (ev): -9.7575 -9.7575 -9.6972 -9.6972 -9.1706 -9.1706 -9.0793 -9.0793 -8.6101 -8.6101 -8.5842 -8.5842 -4.7043 -4.7043 -4.7028 -4.7028 -4.4390 -4.4390 -4.4337 -4.4337 -3.9227 -3.9227 -3.9223 -3.9223 -3.7448 -3.7448 -3.7410 -3.7410 -3.5046 -3.5046 -3.4998 -3.4998 3.1016 3.1016 3.2640 3.2640 3.6433 3.6433 3.6732 3.6732 4.0144 4.0144 4.0284 4.0284 4.2353 4.2353 4.4465 4.4465 5.2392 5.2392 5.6111 5.6111 5.9460 5.9460 6.1067 6.1067 6.2291 6.2291 6.3998 6.3998 7.1322 7.1322 7.1636 7.1636 7.4234 7.4234 7.5362 7.5362 8.9136 8.9136 9.0090 9.0090 9.0900 9.0900 9.1404 9.1404 9.5743 9.5743 9.5947 9.5947 10.3690 10.3690 10.3796 10.3796 10.7830 10.7830 11.0072 11.0072 13.1345 13.1345 13.3008 13.3008 15.1506 15.1506 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 4306 PWs) bands (ev): -9.5319 -9.5319 -9.4801 -9.4801 -9.0247 -9.0247 -8.9782 -8.9782 -8.7090 -8.7090 -8.6984 -8.6984 -4.7040 -4.7040 -4.7008 -4.7008 -4.3102 -4.3102 -4.2984 -4.2984 -3.9175 -3.9175 -3.9151 -3.9151 -3.6748 -3.6748 -3.6673 -3.6673 -3.1763 -3.1763 -3.1446 -3.1446 2.8320 2.8320 3.0002 3.0002 3.2485 3.2485 3.6031 3.6031 3.6694 3.6694 4.1794 4.1794 4.3077 4.3077 4.3813 4.3813 4.9104 4.9104 5.4888 5.4888 5.6958 5.6958 5.8440 5.8440 5.8655 5.8655 6.1763 6.1763 6.6161 6.6161 6.9575 6.9575 7.4726 7.4726 7.6324 7.6324 8.7270 8.7270 8.7788 8.7788 8.8256 8.8256 9.1726 9.1726 9.2431 9.2431 9.4095 9.4095 9.7051 9.7051 9.7406 9.7406 10.8283 10.8283 11.1959 11.1959 14.1199 14.1199 14.2233 14.2233 15.4585 15.4585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0665 0.0665 0.0000 0.0000 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 0.0911 ( 4289 PWs) bands (ev): -9.5200 -9.5200 -9.4941 -9.4941 -9.0117 -9.0117 -8.9885 -8.9885 -8.7066 -8.7066 -8.7013 -8.7013 -4.7031 -4.7031 -4.7015 -4.7015 -4.3071 -4.3071 -4.3012 -4.3012 -3.9168 -3.9168 -3.9156 -3.9156 -3.6728 -3.6728 -3.6691 -3.6691 -3.1684 -3.1684 -3.1527 -3.1527 2.8465 2.8465 2.9206 2.9206 3.3647 3.3647 3.5026 3.5026 3.8213 3.8213 4.1085 4.1085 4.3241 4.3241 4.3608 4.3608 4.9052 4.9052 5.3354 5.3354 5.5718 5.5718 5.7523 5.7523 6.0270 6.0270 6.4340 6.4340 6.7147 6.7147 7.1269 7.1269 7.2449 7.2449 7.4519 7.4519 8.7894 8.7894 8.8040 8.8040 8.8774 8.8774 9.0855 9.0855 9.2733 9.2733 9.3573 9.3573 9.7170 9.7170 9.7341 9.7341 10.9384 10.9384 11.1200 11.1200 14.1435 14.1435 14.1948 14.1948 15.5974 15.5974 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.7685 0.7685 0.0000 0.0000 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 ( 4310 PWs) bands (ev): -9.4263 -9.4263 -9.3877 -9.3877 -9.0322 -9.0322 -9.0234 -9.0234 -8.6926 -8.6926 -8.6330 -8.6330 -4.7108 -4.7108 -4.7078 -4.7078 -4.2736 -4.2736 -4.2619 -4.2619 -3.9096 -3.9096 -3.9053 -3.9053 -3.6391 -3.6391 -3.6318 -3.6318 -3.0221 -3.0221 -2.9770 -2.9770 2.7361 2.7361 2.7368 2.7368 3.2290 3.2290 3.3956 3.3956 3.7160 3.7160 3.7604 3.7604 4.4277 4.4277 4.5450 4.5450 5.3197 5.3197 5.4330 5.4330 5.5246 5.5246 5.6331 5.6331 5.7531 5.7531 5.7927 5.7927 6.7377 6.7377 6.9526 6.9526 7.3177 7.3177 7.6605 7.6605 8.4117 8.4117 8.4486 8.4486 8.7046 8.7046 9.1846 9.1846 9.3384 9.3384 9.4044 9.4044 9.4583 9.4583 9.4861 9.4861 10.9380 10.9380 11.2078 11.2078 14.2929 14.2929 14.4724 14.4724 16.0455 16.0455 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9300 0.9300 0.0940 0.0940 0.0020 0.0020 0.0003 0.0003 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 0.0911 ( 4302 PWs) bands (ev): -9.4171 -9.4171 -9.3978 -9.3978 -9.0302 -9.0302 -9.0258 -9.0258 -8.6770 -8.6770 -8.6473 -8.6473 -4.7100 -4.7100 -4.7085 -4.7085 -4.2705 -4.2705 -4.2648 -4.2648 -3.9085 -3.9085 -3.9063 -3.9063 -3.6372 -3.6372 -3.6335 -3.6335 -3.0109 -3.0109 -2.9883 -2.9883 2.7012 2.7012 2.7052 2.7052 3.3032 3.3032 3.3730 3.3730 3.8043 3.8043 3.8511 3.8511 4.4521 4.4521 4.5096 4.5096 5.0149 5.0149 5.0653 5.0653 5.4266 5.4266 5.6307 5.6307 6.1391 6.1391 6.3474 6.3474 6.6214 6.6214 7.0527 7.0527 7.1268 7.1268 7.4665 7.4665 8.4218 8.4218 8.4407 8.4407 8.8527 8.8527 9.0814 9.0814 9.3658 9.3658 9.4121 9.4121 9.4539 9.4539 9.4591 9.4591 11.0233 11.0233 11.1569 11.1569 14.3341 14.3341 14.4238 14.4238 16.0786 16.0786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6388 0.6388 0.0557 0.0557 0.0027 0.0027 0.0019 0.0019 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 ( 4271 PWs) bands (ev): -9.8554 -9.8554 -9.7060 -9.7060 -9.2975 -9.2975 -9.0707 -9.0707 -8.5789 -8.5789 -8.5134 -8.5134 -4.6998 -4.6998 -4.6969 -4.6969 -4.4992 -4.4992 -4.4890 -4.4890 -3.9097 -3.9097 -3.9076 -3.9076 -3.7793 -3.7793 -3.7716 -3.7716 -3.5931 -3.5931 -3.5869 -3.5869 3.1049 3.1049 3.4104 3.4104 3.6283 3.6283 3.8428 3.8428 3.9046 3.9046 3.9474 3.9474 4.4860 4.4860 4.5171 4.5171 5.2736 5.2736 5.5536 5.5536 6.0877 6.0877 6.1125 6.1125 6.5136 6.5136 6.6300 6.6300 7.0685 7.0685 7.2519 7.2519 7.3662 7.3662 7.5646 7.5646 8.8993 8.8993 8.9361 8.9361 9.0628 9.0628 9.2005 9.2005 9.7234 9.7234 9.7936 9.7936 10.4745 10.4745 10.4993 10.4993 10.6952 10.6952 11.1060 11.1060 12.7075 12.7075 13.1677 13.1677 14.8399 14.8399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.0911 ( 4273 PWs) bands (ev): -9.8259 -9.8259 -9.7540 -9.7540 -9.2327 -9.2327 -9.1226 -9.1226 -8.5594 -8.5594 -8.5272 -8.5272 -4.6991 -4.6991 -4.6976 -4.6976 -4.4968 -4.4968 -4.4915 -4.4915 -3.9094 -3.9094 -3.9079 -3.9079 -3.7775 -3.7775 -3.7735 -3.7735 -3.5917 -3.5917 -3.5883 -3.5883 3.1892 3.1892 3.3481 3.3481 3.6505 3.6505 3.7424 3.7424 3.9221 3.9221 3.9391 3.9391 4.4948 4.4948 4.5120 4.5120 5.3664 5.3664 5.4889 5.4889 6.1234 6.1234 6.1685 6.1685 6.6154 6.6154 6.6604 6.6604 6.8596 6.8596 7.0136 7.0136 7.5418 7.5418 7.6461 7.6461 8.9140 8.9140 8.9746 8.9746 9.0123 9.0123 9.1169 9.1169 9.7553 9.7553 9.7918 9.7918 10.4761 10.4761 10.5101 10.5101 10.8158 10.8158 11.0231 11.0231 12.7838 12.7838 13.0039 13.0039 15.0831 15.0831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 4278 PWs) bands (ev): -9.6031 -9.6031 -9.5399 -9.5399 -9.0371 -9.0371 -8.9538 -8.9538 -8.7350 -8.7350 -8.7179 -8.7179 -4.6628 -4.6628 -4.6589 -4.6589 -4.3701 -4.3701 -4.3592 -4.3592 -3.8608 -3.8608 -3.8583 -3.8583 -3.7207 -3.7207 -3.7140 -3.7140 -3.3255 -3.3255 -3.3032 -3.3032 2.9749 2.9749 3.2399 3.2399 3.3262 3.3262 3.5604 3.5604 3.9702 3.9702 4.1339 4.1339 4.2476 4.2476 4.6063 4.6063 4.6416 4.6416 5.2409 5.2409 5.6677 5.6677 5.8239 5.8239 6.2130 6.2130 6.5601 6.5601 6.5926 6.5926 7.0967 7.0967 7.2849 7.2849 7.4595 7.4595 8.8095 8.8095 9.0107 9.0107 9.0493 9.0493 9.0968 9.0968 9.2068 9.2068 9.3914 9.3914 9.7966 9.7966 9.8761 9.8761 10.8069 10.8069 11.2124 11.2124 13.9325 13.9325 14.0766 14.0766 15.6155 15.6155 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 0.2122 0.2122 0.0000 0.0000 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 0.0911 ( 4288 PWs) bands (ev): -9.5888 -9.5888 -9.5573 -9.5573 -9.0153 -9.0153 -8.9739 -8.9739 -8.7300 -8.7300 -8.7216 -8.7216 -4.6619 -4.6619 -4.6599 -4.6599 -4.3676 -4.3676 -4.3617 -4.3617 -3.8602 -3.8602 -3.8589 -3.8589 -3.7191 -3.7191 -3.7157 -3.7157 -3.3202 -3.3202 -3.3088 -3.3088 3.0184 3.0184 3.1284 3.1284 3.4441 3.4441 3.5377 3.5377 3.9975 3.9975 4.1085 4.1085 4.2714 4.2714 4.3918 4.3918 4.8135 4.8135 5.0964 5.0964 5.8044 5.8044 6.0440 6.0440 6.1448 6.1448 6.3980 6.3980 6.6115 6.6115 6.9515 6.9515 7.3541 7.3541 7.5519 7.5519 8.8289 8.8289 8.9476 8.9476 9.0409 9.0409 9.1056 9.1056 9.2389 9.2389 9.3382 9.3382 9.8001 9.8001 9.8777 9.8777 10.9255 10.9255 11.1257 11.1257 13.9608 13.9608 14.0315 14.0315 15.7588 15.7588 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9312 0.9312 0.0000 0.0000 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 ( 4299 PWs) bands (ev): -9.4224 -9.4224 -9.3932 -9.3932 -8.9887 -8.9887 -8.9733 -8.9733 -8.7495 -8.7495 -8.6984 -8.6984 -4.6519 -4.6519 -4.6474 -4.6474 -4.3006 -4.3006 -4.2894 -4.2894 -3.8405 -3.8405 -3.8358 -3.8358 -3.6496 -3.6496 -3.6441 -3.6441 -3.1107 -3.1107 -3.0701 -3.0701 2.7866 2.7866 2.8630 2.8630 3.3453 3.3453 3.5861 3.5861 3.6257 3.6257 3.9391 3.9391 4.3292 4.3292 4.5085 4.5085 4.9293 4.9293 5.1962 5.1962 5.2947 5.2947 5.7040 5.7040 5.8257 5.8257 6.2604 6.2604 6.6183 6.6183 7.0151 7.0151 7.2633 7.2633 7.3415 7.3415 8.3516 8.3516 8.4453 8.4453 8.7124 8.7124 9.0726 9.0726 9.3323 9.3323 9.4013 9.4013 9.4257 9.4257 9.5282 9.5282 10.9793 10.9793 11.2419 11.2419 14.4792 14.4792 14.6240 14.6240 16.2847 16.2847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9540 0.9540 0.1158 0.1158 0.0212 0.0212 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 0.0911 ( 4290 PWs) bands (ev): -9.4156 -9.4156 -9.4005 -9.4005 -8.9854 -8.9854 -8.9778 -8.9778 -8.7358 -8.7358 -8.7103 -8.7103 -4.6510 -4.6510 -4.6483 -4.6483 -4.2978 -4.2978 -4.2920 -4.2920 -3.8393 -3.8393 -3.8369 -3.8369 -3.6483 -3.6483 -3.6454 -3.6454 -3.1007 -3.1007 -3.0801 -3.0801 2.7855 2.7855 2.8255 2.8255 3.3955 3.3955 3.4764 3.4764 3.8056 3.8056 3.9799 3.9799 4.3726 4.3726 4.4589 4.4589 4.7829 4.7829 4.9765 4.9765 5.3849 5.3849 5.5819 5.5819 6.1933 6.1933 6.3855 6.3855 6.5906 6.5906 6.8410 6.8410 7.1791 7.1791 7.4200 7.4200 8.3544 8.3544 8.4283 8.4283 8.7928 8.7928 8.9773 8.9773 9.3381 9.3381 9.4158 9.4158 9.4338 9.4338 9.4991 9.4991 11.0600 11.0600 11.1900 11.1900 14.5139 14.5139 14.5862 14.5862 16.3544 16.3544 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9313 0.9313 0.0430 0.0430 0.0119 0.0119 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 4277 PWs) bands (ev): -9.4164 -9.4164 -9.4009 -9.4009 -8.8777 -8.8777 -8.8737 -8.8737 -8.8491 -8.8491 -8.8374 -8.8374 -4.5775 -4.5775 -4.5714 -4.5714 -4.3455 -4.3455 -4.3353 -4.3353 -3.7525 -3.7525 -3.7420 -3.7420 -3.6562 -3.6562 -3.6494 -3.6494 -3.2230 -3.2230 -3.1879 -3.1879 2.8451 2.8451 3.0629 3.0629 3.3980 3.3980 3.5828 3.5828 3.8453 3.8453 4.1303 4.1303 4.1875 4.1875 4.5401 4.5401 4.6076 4.6076 4.8052 4.8052 5.1928 5.1928 5.7882 5.7882 5.8757 5.8757 6.7057 6.7057 6.7494 6.7494 6.7862 6.7862 6.8704 6.8704 7.2368 7.2368 8.3001 8.3001 8.4176 8.4176 8.7936 8.7936 8.9024 8.9024 9.2725 9.2725 9.3838 9.3838 9.4607 9.4607 9.5702 9.5702 11.0171 11.0171 11.2709 11.2709 14.6546 14.6546 14.7766 14.7766 16.8476 16.8476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.3211 0.3211 0.0017 0.0017 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 0.0911 ( 4291 PWs) bands (ev): -9.4135 -9.4135 -9.4040 -9.4040 -8.8771 -8.8771 -8.8751 -8.8751 -8.8457 -8.8457 -8.8400 -8.8400 -4.5762 -4.5762 -4.5729 -4.5729 -4.3437 -4.3437 -4.3371 -4.3371 -3.7501 -3.7501 -3.7446 -3.7446 -3.6547 -3.6547 -3.6512 -3.6512 -3.2151 -3.2151 -3.1960 -3.1960 2.8879 2.8879 2.9937 2.9937 3.4420 3.4420 3.5350 3.5350 3.9222 3.9222 4.0822 4.0822 4.3469 4.3469 4.4351 4.4351 4.4816 4.4816 4.7594 4.7594 5.4240 5.4240 5.6200 5.6200 6.2413 6.2413 6.3576 6.3576 6.3949 6.3949 6.7629 6.7629 7.2478 7.2478 7.3506 7.3506 8.3069 8.3069 8.4066 8.4066 8.7680 8.7680 8.8384 8.8384 9.2738 9.2738 9.3855 9.3855 9.4760 9.4760 9.5464 9.5464 11.0931 11.0931 11.2188 11.2188 14.6837 14.6837 14.7446 14.7446 16.8814 16.8814 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.2939 0.2939 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 4305 PWs) bands (ev): -9.3384 -9.3384 -9.3264 -9.3264 -8.9519 -8.9519 -8.8808 -8.8808 -8.8476 -8.8476 -8.7678 -8.7678 -4.5305 -4.5305 -4.5225 -4.5225 -4.3447 -4.3447 -4.3348 -4.3348 -3.7331 -3.7331 -3.7233 -3.7233 -3.5582 -3.5582 -3.5439 -3.5439 -3.2289 -3.2289 -3.1920 -3.1920 2.6881 2.6881 3.1103 3.1103 3.6177 3.6177 3.6415 3.6415 3.8090 3.8090 3.8839 3.8839 4.1359 4.1359 4.5710 4.5710 4.6427 4.6427 4.7557 4.7557 4.7929 4.7929 5.7657 5.7657 5.8995 5.8995 6.5105 6.5105 6.6250 6.6250 6.8114 6.8114 6.8930 6.8930 7.1337 7.1337 7.9742 7.9742 8.0867 8.0867 8.7366 8.7366 8.8717 8.8717 9.0751 9.0751 9.1863 9.1863 9.5628 9.5628 9.6486 9.6486 11.1334 11.1334 11.2446 11.2446 14.8956 14.8956 15.0497 15.0497 17.4964 17.4964 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 k = 0.2500 0.5774 0.0911 ( 4283 PWs) bands (ev): -9.3372 -9.3372 -9.3276 -9.3276 -8.9411 -8.9411 -8.9114 -8.9114 -8.8149 -8.8149 -8.7808 -8.7808 -4.5285 -4.5285 -4.5244 -4.5244 -4.3432 -4.3432 -4.3361 -4.3361 -3.7307 -3.7307 -3.7256 -3.7256 -3.5559 -3.5559 -3.5465 -3.5465 -3.2214 -3.2214 -3.1989 -3.1989 2.7643 2.7643 2.9653 2.9653 3.5836 3.5836 3.6184 3.6184 3.8673 3.8673 4.0091 4.0091 4.2365 4.2365 4.3711 4.3711 4.5448 4.5448 4.8627 4.8627 5.1434 5.1434 5.2308 5.2308 6.1667 6.1667 6.3434 6.3434 6.4722 6.4722 6.8621 6.8621 7.1246 7.1246 7.1853 7.1853 7.9957 7.9957 8.0957 8.0957 8.7067 8.7067 8.7906 8.7906 9.0736 9.0736 9.1870 9.1870 9.5721 9.5721 9.6356 9.6356 11.1728 11.1728 11.2280 11.2280 14.9330 14.9330 15.0099 15.0099 17.5257 17.5257 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 k = 0.0000 0.1443-0.0911 ( 4254 PWs) bands (ev): -9.9894 -9.9894 -9.8901 -9.8901 -9.3859 -9.3859 -9.2342 -9.2342 -8.4091 -8.4091 -8.3634 -8.3634 -4.7506 -4.7506 -4.7502 -4.7502 -4.6067 -4.6067 -4.6009 -4.6009 -3.9917 -3.9917 -3.9903 -3.9903 -3.7833 -3.7833 -3.7790 -3.7790 -3.7274 -3.7274 -3.7264 -3.7264 3.3497 3.3497 3.4903 3.4903 3.6896 3.6896 3.7308 3.7308 3.7364 3.7364 3.8261 3.8261 4.7784 4.7784 4.8934 4.8934 5.6584 5.6584 6.0611 6.0611 6.3403 6.3403 6.4982 6.4982 6.7527 6.7527 6.9300 6.9300 7.1484 7.1484 7.2666 7.2666 7.3940 7.3940 7.5179 7.5179 8.9020 8.9020 8.9713 8.9713 9.0242 9.0242 9.0900 9.0900 9.9034 9.9034 10.0101 10.0101 10.9114 10.9114 10.9807 10.9807 11.0089 11.0089 11.0833 11.0833 11.8230 11.8230 12.1929 12.1929 14.5309 14.5309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0911 ( 4287 PWs) bands (ev): -9.7575 -9.7575 -9.6972 -9.6972 -9.1706 -9.1706 -9.0793 -9.0793 -8.6101 -8.6101 -8.5842 -8.5842 -4.7043 -4.7043 -4.7028 -4.7028 -4.4390 -4.4390 -4.4337 -4.4337 -3.9227 -3.9227 -3.9223 -3.9223 -3.7448 -3.7448 -3.7410 -3.7410 -3.5046 -3.5046 -3.4998 -3.4998 3.1016 3.1016 3.2640 3.2640 3.6433 3.6433 3.6732 3.6732 4.0144 4.0144 4.0284 4.0284 4.2353 4.2353 4.4465 4.4465 5.2392 5.2392 5.6111 5.6111 5.9460 5.9460 6.1067 6.1067 6.2291 6.2291 6.3998 6.3998 7.1322 7.1322 7.1636 7.1636 7.4234 7.4234 7.5362 7.5362 8.9136 8.9136 9.0090 9.0090 9.0900 9.0900 9.1404 9.1404 9.5743 9.5743 9.5947 9.5947 10.3690 10.3690 10.3796 10.3796 10.7830 10.7830 11.0072 11.0072 13.1345 13.1345 13.3008 13.3008 15.1506 15.1506 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0911 ( 4289 PWs) bands (ev): -9.5200 -9.5200 -9.4941 -9.4941 -9.0117 -9.0117 -8.9885 -8.9885 -8.7066 -8.7066 -8.7013 -8.7013 -4.7031 -4.7031 -4.7015 -4.7015 -4.3071 -4.3071 -4.3012 -4.3012 -3.9168 -3.9168 -3.9156 -3.9156 -3.6728 -3.6728 -3.6691 -3.6691 -3.1684 -3.1684 -3.1527 -3.1527 2.8465 2.8465 2.9206 2.9206 3.3647 3.3647 3.5026 3.5026 3.8213 3.8213 4.1085 4.1085 4.3241 4.3241 4.3608 4.3608 4.9052 4.9052 5.3354 5.3354 5.5718 5.5718 5.7523 5.7523 6.0270 6.0270 6.4340 6.4340 6.7147 6.7147 7.1269 7.1269 7.2449 7.2449 7.4519 7.4519 8.7894 8.7894 8.8040 8.8040 8.8774 8.8774 9.0855 9.0855 9.2733 9.2733 9.3573 9.3573 9.7170 9.7170 9.7341 9.7341 10.9384 10.9384 11.1200 11.1200 14.1435 14.1435 14.1948 14.1948 15.5974 15.5974 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.7685 0.7685 0.0000 0.0000 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 0.3608-0.0911 ( 4288 PWs) bands (ev): -9.5888 -9.5888 -9.5573 -9.5573 -9.0153 -9.0153 -8.9739 -8.9739 -8.7300 -8.7300 -8.7216 -8.7216 -4.6619 -4.6619 -4.6599 -4.6599 -4.3676 -4.3676 -4.3617 -4.3617 -3.8602 -3.8602 -3.8589 -3.8589 -3.7191 -3.7191 -3.7157 -3.7157 -3.3202 -3.3202 -3.3088 -3.3088 3.0184 3.0184 3.1284 3.1284 3.4441 3.4441 3.5377 3.5377 3.9974 3.9974 4.1085 4.1085 4.2714 4.2714 4.3918 4.3918 4.8135 4.8135 5.0964 5.0964 5.8044 5.8044 6.0440 6.0440 6.1448 6.1448 6.3980 6.3980 6.6115 6.6115 6.9515 6.9515 7.3541 7.3541 7.5519 7.5519 8.8289 8.8289 8.9476 8.9476 9.0409 9.0409 9.1056 9.1056 9.2389 9.2389 9.3382 9.3382 9.8001 9.8001 9.8777 9.8777 10.9255 10.9255 11.1257 11.1257 13.9608 13.9608 14.0315 14.0315 15.7587 15.7587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9312 0.9312 0.0000 0.0000 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 0.5052-0.0911 ( 4290 PWs) bands (ev): -9.4156 -9.4156 -9.4005 -9.4005 -8.9854 -8.9854 -8.9778 -8.9778 -8.7358 -8.7358 -8.7103 -8.7103 -4.6510 -4.6510 -4.6483 -4.6483 -4.2978 -4.2978 -4.2920 -4.2920 -3.8393 -3.8393 -3.8369 -3.8369 -3.6483 -3.6483 -3.6454 -3.6454 -3.1007 -3.1007 -3.0801 -3.0801 2.7855 2.7855 2.8256 2.8256 3.3955 3.3955 3.4764 3.4764 3.8056 3.8056 3.9800 3.9800 4.3726 4.3726 4.4589 4.4589 4.7829 4.7829 4.9765 4.9765 5.3849 5.3849 5.5819 5.5819 6.1933 6.1933 6.3855 6.3855 6.5906 6.5906 6.8410 6.8410 7.1791 7.1791 7.4200 7.4200 8.3544 8.3544 8.4283 8.4283 8.7928 8.7928 8.9773 8.9773 9.3381 9.3381 9.4158 9.4158 9.4338 9.4338 9.4991 9.4991 11.0600 11.0600 11.1900 11.1900 14.5139 14.5139 14.5862 14.5862 16.3544 16.3544 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9313 0.9313 0.0430 0.0430 0.0119 0.0119 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.3736 ev ! total energy = -597.25921485 Ry Harris-Foulkes estimate = -597.25921485 Ry estimated scf accuracy < 2.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -118.29528294 Ry hartree contribution = 129.03828538 Ry xc contribution = -198.57159511 Ry ewald contribution = -409.43001519 Ry smearing contrib. (-TS) = -0.00060699 Ry convergence has been achieved in 17 iterations Writing output data file InFeO3.save init_run : 1.90s CPU 2.07s WALL ( 1 calls) electrons : 95.58s CPU 97.17s WALL ( 1 calls) Called by init_run: wfcinit : 1.60s CPU 1.65s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 82.08s CPU 83.41s WALL ( 17 calls) sum_band : 11.80s CPU 12.00s WALL ( 17 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 18 calls) v_h : 0.00s CPU 0.01s WALL ( 18 calls) v_xc : 0.08s CPU 0.07s WALL ( 18 calls) newd : 1.55s CPU 1.59s WALL ( 18 calls) mix_rho : 0.06s CPU 0.05s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.27s WALL ( 875 calls) cegterg : 79.44s CPU 80.24s WALL ( 425 calls) Called by sum_band: sum_band:bec : 2.32s CPU 2.30s WALL ( 425 calls) addusdens : 1.08s CPU 1.09s WALL ( 17 calls) Called by *egterg: h_psi : 38.97s CPU 39.68s WALL ( 2182 calls) s_psi : 3.95s CPU 3.89s WALL ( 2182 calls) g_psi : 0.12s CPU 0.09s WALL ( 1732 calls) cdiaghg : 28.38s CPU 28.73s WALL ( 2157 calls) cegterg:over : 3.29s CPU 3.26s WALL ( 1732 calls) cegterg:upda : 2.54s CPU 2.58s WALL ( 1732 calls) cegterg:last : 0.99s CPU 0.91s WALL ( 425 calls) cdiaghg:chol : 1.70s CPU 1.68s WALL ( 2157 calls) cdiaghg:inve : 1.20s CPU 1.22s WALL ( 2157 calls) cdiaghg:para : 2.16s CPU 2.15s WALL ( 4314 calls) Called by h_psi: h_psi:vloc : 30.10s CPU 30.63s WALL ( 2182 calls) h_psi:vnl : 8.73s CPU 8.89s WALL ( 2182 calls) add_vuspsi : 4.55s CPU 4.66s WALL ( 2182 calls) General routines calbec : 5.77s CPU 5.87s WALL ( 2607 calls) fft : 0.12s CPU 0.15s WALL ( 542 calls) ffts : 0.03s CPU 0.02s WALL ( 140 calls) fftw : 33.55s CPU 34.19s WALL ( 485708 calls) interpolate : 0.08s CPU 0.06s WALL ( 140 calls) Parallel routines fft_scatter : 13.36s CPU 14.04s WALL ( 486390 calls) PWSCF : 1m41.68s CPU 1m44.65s WALL This run was terminated on: 18: 7: 1 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=