Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:31: 7 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 Ga.rel-pbe-dnl-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 23 14 4 2087 922 148 Max 24 15 5 2114 945 161 Sum 859 511 151 75821 33645 5521 bravais-lattice index = 14 lattice parameter (alat) = 6.2550 a.u. unit-cell volume = 770.8565 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 88.00 number of Kohn-Sham states= 106 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)= 6.254993 celldm(2)= 1.000000 celldm(3)= 3.637160 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 3.637160 ) 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 0.274940 ) 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 Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c 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 1205 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) Ga 13.00 69.72300 Ga( 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 0.0916466), wk = 0.0104167 k( 3) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1443376 0.0916466), wk = 0.0312500 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2886751 0.0916466), wk = 0.0312500 k( 7) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.4330127 0.0916466), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5773503 0.0916466), wk = 0.0312500 k( 11) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.2165064 0.0916466), wk = 0.0625000 k( 13) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.3608439 0.0916466), wk = 0.0625000 k( 15) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.5051815 0.0916466), wk = 0.0625000 k( 17) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.4330127 0.0916466), wk = 0.0625000 k( 19) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.5773503 0.0916466), wk = 0.0625000 k( 21) = ( 0.0000000 0.1443376 -0.0916466), wk = 0.0312500 k( 22) = ( 0.0000000 0.2886751 -0.0916466), wk = 0.0312500 k( 23) = ( 0.0000000 0.4330127 -0.0916466), wk = 0.0312500 k( 24) = ( -0.1250000 0.3608439 -0.0916466), wk = 0.0625000 k( 25) = ( -0.1250000 0.5051815 -0.0916466), 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: 75821 G-vectors FFT dimensions: ( 36, 36, 135) Smooth grid: 33645 G-vectors FFT dimensions: ( 27, 27, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.44 Mb ( 270, 106) NL pseudopotentials 0.45 Mb ( 135, 220) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.02 Mb ( 2114) G-vector shells 0.01 Mb ( 1010) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.75 Mb ( 270, 424) Each subspace H/S matrix 0.17 Mb ( 106, 106) Each matrix 0.71 Mb ( 220, 2, 106) Arrays for rho mixing 0.63 Mb ( 5184, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 87.98871, renormalised to 88.00000 Starting wfc are 120 randomized atomic wfcs total cpu time spent up to now is 4.6 secs per-process dynamical memory: 45.8 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 9.9 secs total energy = -815.75789740 Ry Harris-Foulkes estimate = -817.78084652 Ry estimated scf accuracy < 2.69057254 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.06E-03, avg # of iterations = 3.5 total cpu time spent up to now is 17.2 secs total energy = -816.51101689 Ry Harris-Foulkes estimate = -818.10915650 Ry estimated scf accuracy < 3.40353718 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.06E-03, avg # of iterations = 4.2 total cpu time spent up to now is 23.2 secs total energy = -816.99330520 Ry Harris-Foulkes estimate = -817.03012956 Ry estimated scf accuracy < 0.09499601 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-04, avg # of iterations = 5.1 total cpu time spent up to now is 32.6 secs total energy = -817.17524888 Ry Harris-Foulkes estimate = -817.19435482 Ry estimated scf accuracy < 0.08764844 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.96E-05, avg # of iterations = 1.0 total cpu time spent up to now is 36.7 secs total energy = -817.16802811 Ry Harris-Foulkes estimate = -817.17997591 Ry estimated scf accuracy < 0.04182837 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.75E-05, avg # of iterations = 2.5 total cpu time spent up to now is 41.9 secs total energy = -817.17089218 Ry Harris-Foulkes estimate = -817.17302230 Ry estimated scf accuracy < 0.00741594 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.43E-06, avg # of iterations = 3.6 total cpu time spent up to now is 47.5 secs total energy = -817.17101661 Ry Harris-Foulkes estimate = -817.17160704 Ry estimated scf accuracy < 0.00147939 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-06, avg # of iterations = 4.5 total cpu time spent up to now is 54.9 secs total energy = -817.17148902 Ry Harris-Foulkes estimate = -817.17151111 Ry estimated scf accuracy < 0.00005615 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.38E-08, avg # of iterations = 3.8 total cpu time spent up to now is 61.3 secs total energy = -817.17150820 Ry Harris-Foulkes estimate = -817.17150923 Ry estimated scf accuracy < 0.00000267 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-09, avg # of iterations = 3.8 total cpu time spent up to now is 69.1 secs total energy = -817.17150977 Ry Harris-Foulkes estimate = -817.17151041 Ry estimated scf accuracy < 0.00000155 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-09, avg # of iterations = 1.4 total cpu time spent up to now is 73.4 secs total energy = -817.17150988 Ry Harris-Foulkes estimate = -817.17150993 Ry estimated scf accuracy < 0.00000015 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-10, avg # of iterations = 4.0 total cpu time spent up to now is 80.5 secs total energy = -817.17151003 Ry Harris-Foulkes estimate = -817.17151005 Ry estimated scf accuracy < 0.00000007 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.10E-11, avg # of iterations = 1.0 total cpu time spent up to now is 84.7 secs total energy = -817.17151002 Ry Harris-Foulkes estimate = -817.17151003 Ry estimated scf accuracy < 0.00000003 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.98E-11, avg # of iterations = 3.0 total cpu time spent up to now is 90.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4189 PWs) bands (ev): -9.4166 -9.4166 -9.1626 -9.1626 -8.6705 -8.6705 -8.3093 -8.3093 -7.4577 -7.4577 -7.4522 -7.4522 -4.2025 -4.2025 -4.2019 -4.2019 -3.8777 -3.8777 -3.8164 -3.8164 -3.8141 -3.8141 -3.7540 -3.7540 -3.7394 -3.7394 -3.7297 -3.7297 -3.6020 -3.6020 -3.5833 -3.5833 -3.4394 -3.4394 -3.4257 -3.4257 -3.2523 -3.2523 -3.0003 -3.0003 -2.9777 -2.9777 -2.9104 -2.9104 -2.7226 -2.7226 -2.6883 -2.6883 -2.6842 -2.6842 -2.5657 -2.5657 4.3432 4.3432 4.7484 4.7484 5.4393 5.4393 6.4921 6.4921 6.8502 6.8502 6.8764 6.8764 6.9698 6.9698 6.9833 6.9833 7.3022 7.3022 7.8985 7.8985 7.9610 7.9610 8.0747 8.0747 8.1223 8.1223 8.5854 8.5854 8.6082 8.6082 8.6302 8.6302 8.6546 8.6546 8.8325 8.8325 10.7478 10.7478 13.0473 13.0473 13.2703 13.2703 14.6156 14.6156 15.2822 15.2822 15.8982 15.8982 19.5154 19.5154 19.7563 19.7563 19.8811 19.8811 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.0916 ( 4184 PWs) bands (ev): -9.3698 -9.3698 -9.2502 -9.2502 -8.5570 -8.5570 -8.3838 -8.3838 -7.4562 -7.4562 -7.4534 -7.4534 -4.2023 -4.2023 -4.2019 -4.2019 -3.8406 -3.8406 -3.8164 -3.8164 -3.8134 -3.8134 -3.7661 -3.7661 -3.7504 -3.7504 -3.7431 -3.7431 -3.5917 -3.5917 -3.5834 -3.5834 -3.4358 -3.4358 -3.4291 -3.4291 -3.2179 -3.2179 -3.1139 -3.1139 -2.9289 -2.9289 -2.9138 -2.9138 -2.6873 -2.6873 -2.6853 -2.6853 -2.6699 -2.6699 -2.5950 -2.5950 4.4160 4.4160 4.6036 4.6036 5.6817 5.6817 6.1496 6.1496 6.8773 6.8773 6.9009 6.9009 6.9367 6.9367 6.9541 6.9541 7.7268 7.7268 7.9453 7.9453 8.0020 8.0020 8.0309 8.0309 8.0821 8.0821 8.4198 8.4198 8.5986 8.5986 8.6207 8.6207 8.6219 8.6219 8.6447 8.6447 11.2491 11.2491 12.1916 12.1916 13.9477 13.9477 14.4418 14.4418 15.4347 15.4347 15.7439 15.7439 19.5892 19.5892 19.7673 19.7673 19.8208 19.8208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 4176 PWs) bands (ev): -9.3032 -9.3032 -9.0802 -9.0802 -8.5611 -8.5611 -8.2521 -8.2521 -7.5406 -7.5406 -7.5403 -7.5403 -4.1720 -4.1720 -4.1718 -4.1718 -3.8832 -3.8832 -3.8347 -3.8347 -3.7598 -3.7598 -3.7432 -3.7432 -3.6943 -3.6943 -3.6729 -3.6729 -3.5618 -3.5618 -3.5595 -3.5595 -3.4424 -3.4424 -3.4282 -3.4282 -3.2042 -3.2042 -3.1019 -3.1019 -2.8783 -2.8783 -2.8330 -2.8330 -2.7166 -2.7166 -2.6572 -2.6572 -2.5769 -2.5769 -2.5561 -2.5561 4.3201 4.3201 4.4016 4.4016 5.5134 5.5134 5.5462 5.5462 6.5272 6.5272 6.6244 6.6244 6.7639 6.7639 6.8390 6.8390 7.2407 7.2407 7.4971 7.4971 7.7216 7.7216 7.9476 7.9476 7.9948 7.9948 8.4295 8.4295 8.4568 8.4568 8.6249 8.6249 8.7025 8.7025 8.9720 8.9720 11.7460 11.7460 13.4330 13.4330 13.6073 13.6073 14.8096 14.8096 15.8565 15.8565 16.4230 16.4230 18.8650 18.8650 19.3235 19.3235 19.9745 19.9750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.0916 ( 4174 PWs) bands (ev): -9.2607 -9.2607 -9.1543 -9.1543 -8.4659 -8.4659 -8.3165 -8.3165 -7.5407 -7.5407 -7.5406 -7.5406 -4.1719 -4.1719 -4.1718 -4.1718 -3.8688 -3.8688 -3.8444 -3.8444 -3.7570 -3.7570 -3.7490 -3.7490 -3.6892 -3.6892 -3.6787 -3.6787 -3.5593 -3.5593 -3.5580 -3.5580 -3.4385 -3.4385 -3.4314 -3.4314 -3.1808 -3.1808 -3.1292 -3.1292 -2.8716 -2.8716 -2.8511 -2.8511 -2.6953 -2.6953 -2.6676 -2.6676 -2.5719 -2.5719 -2.5615 -2.5615 4.3372 4.3372 4.3776 4.3776 5.5257 5.5257 5.5447 5.5447 6.6249 6.6249 6.6557 6.6557 6.7248 6.7248 6.8145 6.8145 7.1886 7.1886 7.3410 7.3410 7.7827 7.7827 7.8967 7.8967 8.1570 8.1570 8.3569 8.3569 8.5912 8.5912 8.6475 8.6475 8.6863 8.6863 8.8419 8.8419 12.0319 12.0319 12.7138 12.7138 14.2210 14.2210 14.6623 14.6623 15.9880 15.9880 16.2709 16.2709 18.9373 18.9373 19.1368 19.1368 20.1236 20.1236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 4192 PWs) bands (ev): -9.0122 -9.0122 -8.8704 -8.8704 -8.2929 -8.2929 -8.1292 -8.1292 -7.7361 -7.7361 -7.7113 -7.7113 -4.0880 -4.0880 -4.0841 -4.0841 -3.8903 -3.8903 -3.8567 -3.8567 -3.6590 -3.6590 -3.6531 -3.6531 -3.6397 -3.6397 -3.6376 -3.6376 -3.4925 -3.4925 -3.4737 -3.4737 -3.4238 -3.4238 -3.3929 -3.3929 -3.1478 -3.1478 -3.0936 -3.0936 -2.8525 -2.8525 -2.7943 -2.7943 -2.6703 -2.6703 -2.6030 -2.6030 -2.4174 -2.4174 -2.2232 -2.2232 3.4363 3.4363 4.1983 4.1983 4.4492 4.4492 5.3761 5.3761 5.9195 5.9195 5.9992 5.9992 6.1048 6.1048 6.2991 6.2991 6.3929 6.3929 7.2593 7.2593 7.3427 7.3427 7.6021 7.6021 7.7435 7.7435 8.3360 8.3360 8.4134 8.4134 8.6700 8.6700 8.8033 8.8033 9.0480 9.0480 13.3613 13.3613 14.3346 14.3346 14.4208 14.4208 15.0194 15.0194 17.0218 17.0218 17.3500 17.3500 18.0279 18.0279 18.5436 18.5436 18.7376 18.7376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.0916 ( 4204 PWs) bands (ev): -8.9824 -8.9824 -8.9129 -8.9129 -8.2439 -8.2439 -8.1633 -8.1633 -7.7312 -7.7312 -7.7189 -7.7189 -4.0869 -4.0869 -4.0850 -4.0850 -3.8821 -3.8821 -3.8652 -3.8652 -3.6578 -3.6578 -3.6549 -3.6549 -3.6393 -3.6393 -3.6383 -3.6383 -3.4849 -3.4849 -3.4754 -3.4754 -3.4206 -3.4206 -3.4054 -3.4054 -3.1347 -3.1347 -3.1082 -3.1082 -2.8355 -2.8355 -2.8070 -2.8070 -2.6592 -2.6592 -2.6287 -2.6287 -2.3596 -2.3596 -2.2655 -2.2655 3.5363 3.5363 3.8304 3.8304 4.9262 4.9262 5.3552 5.3552 5.7465 5.7465 5.7878 5.7878 6.1462 6.1462 6.2418 6.2418 6.6812 6.6812 7.1132 7.1132 7.3509 7.3509 7.5172 7.5172 7.9176 7.9176 8.2067 8.2067 8.6258 8.6258 8.7083 8.7083 8.7745 8.7745 8.9240 8.9240 13.5082 13.5082 13.8922 13.8922 14.7803 14.7803 14.9763 14.9763 17.0817 17.0817 17.2352 17.2352 18.1369 18.1369 18.3201 18.3201 19.0976 19.0976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 4208 PWs) bands (ev): -8.6951 -8.6951 -8.6257 -8.6257 -8.0913 -8.0913 -8.0904 -8.0904 -7.8677 -7.8677 -7.7701 -7.7701 -4.0018 -4.0018 -3.9667 -3.9667 -3.8888 -3.8888 -3.8477 -3.8477 -3.6532 -3.6532 -3.6386 -3.6386 -3.5555 -3.5555 -3.5310 -3.5310 -3.4796 -3.4796 -3.4491 -3.4491 -3.3205 -3.3205 -3.2568 -3.2568 -3.1228 -3.1228 -3.0963 -3.0963 -2.8461 -2.8461 -2.8009 -2.8009 -2.5890 -2.5890 -2.5682 -2.5682 -2.0913 -2.0913 -1.9288 -1.9288 2.6799 2.6799 3.0928 3.0928 4.1954 4.1954 4.8355 4.8355 5.0581 5.0581 5.6041 5.6041 5.6368 5.6368 5.8767 5.8767 6.2076 6.2076 6.8211 6.8211 7.0726 7.0726 7.2411 7.2411 7.8959 7.8959 8.2195 8.2195 8.3087 8.3087 8.7036 8.7036 8.8752 8.8752 8.9122 8.9122 14.5860 14.5860 14.9044 14.9044 15.1353 15.1353 15.2692 15.2692 17.0554 17.0554 17.3581 17.3581 17.9589 17.9589 18.3658 18.3658 19.2902 19.2902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.0916 ( 4200 PWs) bands (ev): -8.6791 -8.6791 -8.6446 -8.6446 -8.0908 -8.0908 -8.0903 -8.0903 -7.8422 -7.8422 -7.7935 -7.7935 -3.9899 -3.9899 -3.9725 -3.9725 -3.8803 -3.8803 -3.8595 -3.8595 -3.6498 -3.6498 -3.6426 -3.6426 -3.5474 -3.5474 -3.5348 -3.5348 -3.4736 -3.4736 -3.4578 -3.4578 -3.3104 -3.3104 -3.2800 -3.2800 -3.1151 -3.1151 -3.1026 -3.1026 -2.8322 -2.8322 -2.8101 -2.8101 -2.5851 -2.5851 -2.5749 -2.5749 -2.0469 -2.0469 -1.9662 -1.9662 2.7581 2.7581 2.9553 2.9553 4.4048 4.4048 4.7716 4.7716 5.0329 5.0329 5.3543 5.3543 5.6845 5.6845 5.8029 5.8029 6.5400 6.5400 6.9305 6.9305 7.0098 7.0098 7.1420 7.1420 7.7724 7.7724 8.0490 8.0490 8.5897 8.5897 8.7520 8.7520 8.8365 8.8365 8.8485 8.8485 14.6779 14.6779 14.8467 14.8467 15.1348 15.1348 15.1935 15.1935 17.2036 17.2036 17.3511 17.3511 17.9975 17.9975 18.1986 18.1986 19.4288 19.4288 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 4222 PWs) bands (ev): -8.5549 -8.5549 -8.4950 -8.4950 -8.1538 -8.1538 -8.0863 -8.0863 -7.8708 -7.8708 -7.7005 -7.7005 -3.9809 -3.9809 -3.9069 -3.9069 -3.8737 -3.8737 -3.8403 -3.8403 -3.6605 -3.6605 -3.6434 -3.6434 -3.5284 -3.5284 -3.4848 -3.4848 -3.4647 -3.4647 -3.4171 -3.4171 -3.2306 -3.2306 -3.1738 -3.1738 -3.1723 -3.1723 -3.1184 -3.1184 -2.8363 -2.8363 -2.8066 -2.8066 -2.5498 -2.5498 -2.5408 -2.5408 -1.9296 -1.9296 -1.8316 -1.8316 2.5018 2.5018 2.5380 2.5380 4.0067 4.0067 4.6032 4.6032 4.7571 4.7571 5.2670 5.2670 5.4495 5.4495 5.7109 5.7109 6.5265 6.5265 6.6461 6.6461 6.8176 6.8176 7.0868 7.0868 7.9527 7.9527 8.2734 8.2734 8.2925 8.2925 8.7124 8.7124 8.7174 8.7174 8.9024 8.9024 14.7821 14.7821 14.9486 14.9486 15.3316 15.3316 15.9376 15.9376 16.7850 16.7850 16.8850 16.8850 18.1212 18.1212 18.6728 18.6728 19.8231 19.8231 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0916 ( 4208 PWs) bands (ev): -8.5406 -8.5406 -8.5107 -8.5107 -8.1431 -8.1431 -8.1121 -8.1121 -7.8188 -7.8188 -7.7364 -7.7364 -3.9570 -3.9570 -3.9194 -3.9194 -3.8685 -3.8685 -3.8523 -3.8523 -3.6559 -3.6559 -3.6473 -3.6473 -3.5110 -3.5110 -3.4815 -3.4815 -3.4690 -3.4690 -3.4466 -3.4466 -3.2227 -3.2227 -3.2031 -3.2031 -3.1419 -3.1419 -3.1238 -3.1238 -2.8270 -2.8270 -2.8124 -2.8124 -2.5475 -2.5475 -2.5430 -2.5430 -1.9041 -1.9041 -1.8549 -1.8549 2.5052 2.5052 2.5233 2.5233 4.1535 4.1535 4.4927 4.4927 4.7776 4.7776 5.0774 5.0774 5.5026 5.5026 5.6299 5.6299 6.7579 6.7579 6.8057 6.8057 6.9855 6.9855 6.9884 6.9884 7.7074 7.7074 7.8118 7.8118 8.6500 8.6500 8.7648 8.7648 8.7702 8.7702 8.8607 8.8607 14.7929 14.7929 14.8583 14.8583 15.5222 15.5222 15.8050 15.8050 16.8204 16.8204 16.8727 16.8727 18.2613 18.2613 18.5467 18.5467 19.7988 19.7988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 4183 PWs) bands (ev): -9.1001 -9.1001 -8.9342 -8.9342 -8.3695 -8.3695 -8.1606 -8.1606 -7.6837 -7.6837 -7.6692 -7.6692 -4.1336 -4.1336 -4.0953 -4.0953 -3.8874 -3.8874 -3.8531 -3.8531 -3.6997 -3.6997 -3.6668 -3.6668 -3.6477 -3.6477 -3.6285 -3.6285 -3.5111 -3.5111 -3.4973 -3.4973 -3.4402 -3.4402 -3.4157 -3.4157 -3.1592 -3.1592 -3.1068 -3.1068 -2.8146 -2.8146 -2.7969 -2.7969 -2.7065 -2.7065 -2.6133 -2.6133 -2.4913 -2.4913 -2.3330 -2.3330 3.7142 3.7142 4.4593 4.4593 4.5974 4.5974 5.6367 5.6367 5.8636 5.8636 6.0093 6.0093 6.0851 6.0851 6.4777 6.4777 7.0337 7.0337 7.1854 7.1854 7.2999 7.2999 7.8788 7.8788 8.0304 8.0304 8.0789 8.0789 8.3927 8.3927 8.6083 8.6083 8.8672 8.8672 8.9850 8.9850 12.9860 12.9860 14.1040 14.1040 14.2015 14.2015 15.0889 15.0889 16.6996 16.6996 17.2612 17.2612 18.2189 18.2189 18.6347 18.6347 18.8948 18.8948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.0916 ( 4197 PWs) bands (ev): -9.0662 -9.0662 -8.9854 -8.9854 -8.3069 -8.3069 -8.2045 -8.2045 -7.6809 -7.6809 -7.6738 -7.6738 -4.1337 -4.1337 -4.0953 -4.0953 -3.8864 -3.8864 -3.8545 -3.8545 -3.6997 -3.6997 -3.6670 -3.6670 -3.6486 -3.6486 -3.6286 -3.6286 -3.5109 -3.5109 -3.4945 -3.4945 -3.4388 -3.4388 -3.4207 -3.4207 -3.1509 -3.1509 -3.1121 -3.1121 -2.8134 -2.8134 -2.7989 -2.7989 -2.6959 -2.6959 -2.6394 -2.6394 -2.4429 -2.4429 -2.3667 -2.3667 3.8066 3.8066 4.0813 4.0813 5.0648 5.0648 5.4897 5.4897 5.8926 5.8926 5.9781 5.9781 6.1545 6.1545 6.3451 6.3451 6.9235 6.9235 7.0648 7.0648 7.5803 7.5803 7.8651 7.8651 8.0216 8.0216 8.2103 8.2103 8.3400 8.3400 8.5131 8.5131 8.9069 8.9069 8.9657 8.9657 13.1456 13.1456 13.5772 13.5772 14.6802 14.6802 14.9959 14.9959 16.8118 16.8118 17.0848 17.0848 18.2896 18.2896 18.4313 18.4313 19.2866 19.2867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 4193 PWs) bands (ev): -8.7878 -8.7878 -8.7079 -8.7079 -8.1046 -8.1046 -8.0637 -8.0637 -7.8678 -7.8678 -7.8097 -7.8097 -4.0603 -4.0603 -3.9929 -3.9929 -3.9023 -3.9023 -3.8193 -3.8193 -3.6258 -3.6258 -3.6150 -3.6150 -3.6053 -3.6053 -3.5460 -3.5460 -3.4866 -3.4866 -3.4533 -3.4533 -3.3757 -3.3757 -3.3129 -3.3129 -3.1452 -3.1452 -3.0765 -3.0765 -2.7798 -2.7798 -2.7417 -2.7417 -2.6388 -2.6388 -2.5897 -2.5897 -2.2427 -2.2427 -2.0558 -2.0558 2.9950 2.9950 3.5632 3.5632 4.3286 4.3286 5.1132 5.1132 5.1955 5.1955 5.4167 5.4167 5.6540 5.6540 5.7556 5.7556 6.4600 6.4600 7.0473 7.0473 7.1881 7.1881 7.2253 7.2253 7.9156 7.9156 7.9728 7.9728 8.4837 8.4837 8.6650 8.6650 8.7868 8.7868 8.9632 8.9632 14.4865 14.4865 15.0510 15.0510 15.1195 15.1195 15.2869 15.2869 17.5297 17.5297 17.6768 17.6768 17.7674 17.7674 18.4319 18.4319 18.7127 18.7127 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.0916 ( 4193 PWs) bands (ev): -8.7696 -8.7696 -8.7298 -8.7298 -8.0912 -8.0912 -8.0711 -8.0711 -7.8546 -7.8546 -7.8253 -7.8253 -4.0600 -4.0600 -3.9915 -3.9915 -3.9029 -3.9029 -3.8200 -3.8200 -3.6267 -3.6267 -3.6125 -3.6125 -3.6075 -3.6075 -3.5440 -3.5440 -3.4829 -3.4829 -3.4549 -3.4549 -3.3707 -3.3707 -3.3274 -3.3274 -3.1407 -3.1407 -3.0786 -3.0786 -2.7722 -2.7722 -2.7487 -2.7487 -2.6341 -2.6341 -2.6047 -2.6047 -2.1887 -2.1887 -2.0966 -2.0966 3.0924 3.0924 3.3521 3.3521 4.5842 4.5842 4.9392 4.9392 5.2397 5.2397 5.3608 5.3608 5.6763 5.6763 5.9191 5.9191 6.3581 6.3581 6.6644 6.6644 7.3325 7.3325 7.4932 7.4932 7.8674 7.8674 8.0318 8.0318 8.4409 8.4409 8.5689 8.5689 8.8601 8.8601 8.9473 8.9473 14.5768 14.5768 14.8110 14.8110 15.2518 15.2518 15.2994 15.2994 17.5852 17.5852 17.6677 17.6677 17.8621 17.8621 18.1645 18.1645 19.0017 19.0017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 4198 PWs) bands (ev): -8.5482 -8.5482 -8.5037 -8.5037 -8.1176 -8.1176 -8.0365 -8.0365 -7.9179 -7.9179 -7.7648 -7.7648 -3.9868 -3.9868 -3.9596 -3.9596 -3.9055 -3.9055 -3.7613 -3.7613 -3.6143 -3.6143 -3.6002 -3.6002 -3.5351 -3.5351 -3.4951 -3.4951 -3.4753 -3.4753 -3.4274 -3.4274 -3.2552 -3.2552 -3.2150 -3.2150 -3.1540 -3.1540 -3.0626 -3.0626 -2.7530 -2.7530 -2.7361 -2.7361 -2.5618 -2.5618 -2.5463 -2.5463 -2.0192 -2.0192 -1.9106 -1.9106 2.5875 2.5875 2.7958 2.7958 4.0542 4.0542 4.6651 4.6651 4.8107 4.8107 4.9333 4.9333 5.1407 5.1407 5.9694 5.9694 6.0258 6.0258 6.5964 6.5964 6.8621 6.8621 7.2666 7.2666 7.8621 7.8621 7.9993 7.9993 8.5489 8.5489 8.6458 8.6458 8.7448 8.7448 8.8138 8.8138 15.2370 15.2370 15.4360 15.4360 15.5608 15.5608 15.9968 15.9968 17.2295 17.2295 17.3295 17.3295 17.9241 17.9241 18.7078 18.7078 19.6066 19.6066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.0916 ( 4206 PWs) bands (ev): -8.5378 -8.5378 -8.5149 -8.5149 -8.1056 -8.1056 -8.0701 -8.0701 -7.8660 -7.8660 -7.7945 -7.7945 -3.9807 -3.9807 -3.9519 -3.9519 -3.9166 -3.9166 -3.7617 -3.7617 -3.6114 -3.6114 -3.6039 -3.6039 -3.5240 -3.5240 -3.4915 -3.4915 -3.4740 -3.4740 -3.4481 -3.4481 -3.2628 -3.2628 -3.2070 -3.2070 -3.1541 -3.1541 -3.0629 -3.0629 -2.7487 -2.7487 -2.7401 -2.7401 -2.5605 -2.5605 -2.5490 -2.5490 -1.9903 -1.9903 -1.9357 -1.9357 2.6320 2.6320 2.7347 2.7347 4.1912 4.1912 4.4902 4.4902 4.8000 4.8000 4.8643 4.8643 5.3401 5.3401 5.7243 5.7243 6.2356 6.2356 6.5568 6.5568 6.9398 6.9398 7.3098 7.3098 7.7197 7.7197 7.9611 7.9611 8.5329 8.5329 8.6642 8.6642 8.7733 8.7733 8.8538 8.8538 15.2659 15.2659 15.3506 15.3506 15.6906 15.6906 15.8901 15.8901 17.2677 17.2677 17.3246 17.3246 18.0982 18.0982 18.4977 18.4977 19.6550 19.6550 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 4195 PWs) bands (ev): -8.5374 -8.5374 -8.5167 -8.5167 -8.0249 -8.0249 -8.0214 -8.0214 -7.9128 -7.9128 -7.9028 -7.9028 -4.0197 -4.0197 -3.9615 -3.9615 -3.9216 -3.9216 -3.7086 -3.7086 -3.5875 -3.5875 -3.5609 -3.5609 -3.5481 -3.5481 -3.5059 -3.5059 -3.4683 -3.4683 -3.4081 -3.4081 -3.2842 -3.2842 -3.2445 -3.2445 -3.1697 -3.1697 -3.0204 -3.0204 -2.6673 -2.6673 -2.6438 -2.6438 -2.5663 -2.5663 -2.5218 -2.5218 -2.1337 -2.1337 -2.0187 -2.0187 2.7699 2.7699 3.0743 3.0743 4.1065 4.1065 4.4048 4.4048 4.6888 4.6888 4.8241 4.8241 5.2836 5.2836 5.3812 5.3812 6.2581 6.2581 6.6664 6.6664 6.8631 6.8631 7.5081 7.5081 7.5850 7.5850 7.6309 7.6309 8.5679 8.5679 8.6655 8.6655 8.7501 8.7501 8.8697 8.8697 15.6396 15.6396 15.8002 15.8002 16.0977 16.0977 16.3394 16.3394 17.4066 17.4066 17.6060 17.6060 18.0107 18.0107 19.1461 19.1461 19.2289 19.2290 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.0916 ( 4176 PWs) bands (ev): -8.5334 -8.5334 -8.5208 -8.5208 -8.0250 -8.0250 -8.0215 -8.0215 -7.9101 -7.9101 -7.9051 -7.9051 -4.0195 -4.0195 -3.9574 -3.9574 -3.9256 -3.9256 -3.7084 -3.7084 -3.5882 -3.5882 -3.5611 -3.5611 -3.5454 -3.5454 -3.5057 -3.5057 -3.4558 -3.4558 -3.4235 -3.4235 -3.2918 -3.2918 -3.2349 -3.2349 -3.1704 -3.1704 -3.0206 -3.0206 -2.6615 -2.6615 -2.6479 -2.6479 -2.5607 -2.5607 -2.5361 -2.5361 -2.1014 -2.1014 -2.0428 -2.0428 2.8381 2.8381 2.9892 2.9892 4.1780 4.1780 4.3228 4.3228 4.6541 4.6541 4.7229 4.7229 5.4913 5.4913 5.5972 5.5972 6.1126 6.1126 6.3922 6.3922 6.9337 6.9337 7.2934 7.2934 7.7793 7.7793 7.8064 7.8064 8.5911 8.5911 8.6552 8.6552 8.6990 8.6990 8.8416 8.8416 15.6751 15.6751 15.7547 15.7547 16.1530 16.1530 16.2737 16.2737 17.4505 17.4505 17.5498 17.5498 18.2017 18.2017 18.7160 18.7160 19.3846 19.3846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 4183 PWs) bands (ev): -8.4222 -8.4222 -8.4049 -8.4049 -8.1137 -8.1137 -8.0228 -8.0228 -7.9423 -7.9423 -7.8300 -7.8300 -3.9899 -3.9899 -3.9613 -3.9613 -3.9353 -3.9353 -3.6636 -3.6636 -3.5634 -3.5634 -3.5490 -3.5490 -3.5333 -3.5333 -3.5006 -3.5006 -3.4192 -3.4192 -3.3744 -3.3744 -3.2618 -3.2618 -3.2044 -3.2044 -3.1908 -3.1908 -2.9542 -2.9542 -2.6493 -2.6493 -2.6310 -2.6310 -2.4705 -2.4705 -2.4234 -2.4234 -2.1346 -2.1346 -2.0657 -2.0657 2.8085 2.8085 2.8143 2.8143 4.0022 4.0022 4.2042 4.2042 4.3477 4.3477 4.3747 4.3747 5.1564 5.1564 5.5955 5.5955 6.1567 6.1567 6.3519 6.3519 6.6543 6.6543 7.2248 7.2248 7.6575 7.6575 7.8294 7.8294 8.3538 8.3538 8.7575 8.7575 8.7934 8.7934 8.7969 8.7969 15.9279 15.9279 16.1079 16.1079 16.7172 16.7172 16.9495 16.9495 17.5249 17.5249 17.7048 17.7048 18.2647 18.2647 19.2270 19.2270 19.7219 19.7219 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.0916 ( 4205 PWs) bands (ev): -8.4204 -8.4204 -8.4067 -8.4067 -8.0991 -8.0991 -8.0589 -8.0589 -7.9009 -7.9009 -7.8501 -7.8501 -3.9900 -3.9900 -3.9557 -3.9557 -3.9411 -3.9411 -3.6641 -3.6641 -3.5632 -3.5632 -3.5497 -3.5497 -3.5243 -3.5243 -3.5034 -3.5034 -3.4161 -3.4161 -3.3895 -3.3895 -3.2540 -3.2540 -3.2044 -3.2044 -3.1925 -3.1925 -2.9544 -2.9544 -2.6451 -2.6451 -2.6352 -2.6352 -2.4698 -2.4698 -2.4283 -2.4283 -2.1189 -2.1189 -2.0778 -2.0778 2.8146 2.8146 2.8198 2.8198 4.0683 4.0683 4.1985 4.1985 4.2378 4.2378 4.2721 4.2721 5.4188 5.4188 5.6907 5.6907 6.1486 6.1486 6.2431 6.2431 6.5602 6.5602 6.9289 6.9289 7.8738 7.8738 7.9601 7.9601 8.5156 8.5156 8.6456 8.6456 8.7003 8.7003 8.7830 8.7830 15.9691 15.9691 16.0588 16.0588 16.7704 16.7704 16.8870 16.8870 17.5526 17.5526 17.6303 17.6303 18.5055 18.5055 19.0103 19.0103 19.6203 19.6203 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0916 ( 4174 PWs) bands (ev): -9.2607 -9.2607 -9.1543 -9.1543 -8.4659 -8.4659 -8.3165 -8.3165 -7.5407 -7.5407 -7.5406 -7.5406 -4.1719 -4.1719 -4.1718 -4.1718 -3.8688 -3.8688 -3.8444 -3.8444 -3.7570 -3.7570 -3.7490 -3.7490 -3.6892 -3.6892 -3.6787 -3.6787 -3.5593 -3.5593 -3.5580 -3.5580 -3.4385 -3.4385 -3.4314 -3.4314 -3.1808 -3.1808 -3.1292 -3.1292 -2.8717 -2.8717 -2.8511 -2.8511 -2.6953 -2.6953 -2.6676 -2.6676 -2.5719 -2.5719 -2.5615 -2.5615 4.3372 4.3372 4.3776 4.3776 5.5258 5.5258 5.5447 5.5447 6.6249 6.6249 6.6557 6.6557 6.7248 6.7248 6.8145 6.8145 7.1886 7.1886 7.3410 7.3410 7.7827 7.7827 7.8967 7.8967 8.1570 8.1570 8.3569 8.3569 8.5912 8.5912 8.6475 8.6475 8.6863 8.6863 8.8419 8.8419 12.0319 12.0319 12.7138 12.7138 14.2210 14.2210 14.6623 14.6623 15.9880 15.9880 16.2709 16.2709 18.9373 18.9373 19.1368 19.1368 20.1236 20.1236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0916 ( 4204 PWs) bands (ev): -8.9824 -8.9824 -8.9129 -8.9129 -8.2439 -8.2439 -8.1633 -8.1633 -7.7312 -7.7312 -7.7189 -7.7189 -4.0869 -4.0869 -4.0850 -4.0850 -3.8821 -3.8821 -3.8652 -3.8652 -3.6578 -3.6578 -3.6549 -3.6549 -3.6393 -3.6393 -3.6383 -3.6383 -3.4849 -3.4849 -3.4754 -3.4754 -3.4206 -3.4206 -3.4054 -3.4054 -3.1347 -3.1347 -3.1082 -3.1082 -2.8355 -2.8355 -2.8070 -2.8070 -2.6592 -2.6592 -2.6287 -2.6287 -2.3596 -2.3596 -2.2655 -2.2655 3.5363 3.5363 3.8304 3.8304 4.9262 4.9262 5.3552 5.3552 5.7465 5.7465 5.7878 5.7878 6.1462 6.1462 6.2418 6.2418 6.6812 6.6812 7.1132 7.1132 7.3509 7.3509 7.5172 7.5172 7.9176 7.9176 8.2067 8.2067 8.6258 8.6258 8.7083 8.7083 8.7745 8.7745 8.9240 8.9240 13.5082 13.5082 13.8922 13.8922 14.7802 14.7802 14.9763 14.9763 17.0817 17.0817 17.2352 17.2352 18.1369 18.1369 18.3201 18.3201 19.0976 19.0976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4330-0.0916 ( 4200 PWs) bands (ev): -8.6791 -8.6791 -8.6446 -8.6446 -8.0908 -8.0908 -8.0903 -8.0903 -7.8422 -7.8422 -7.7935 -7.7935 -3.9899 -3.9899 -3.9725 -3.9725 -3.8803 -3.8803 -3.8595 -3.8595 -3.6498 -3.6498 -3.6426 -3.6426 -3.5474 -3.5474 -3.5348 -3.5348 -3.4736 -3.4736 -3.4578 -3.4578 -3.3104 -3.3104 -3.2800 -3.2800 -3.1151 -3.1151 -3.1026 -3.1026 -2.8322 -2.8322 -2.8101 -2.8101 -2.5851 -2.5851 -2.5749 -2.5749 -2.0469 -2.0469 -1.9662 -1.9662 2.7581 2.7581 2.9553 2.9553 4.4048 4.4048 4.7716 4.7716 5.0329 5.0329 5.3542 5.3542 5.6845 5.6845 5.8029 5.8029 6.5400 6.5400 6.9305 6.9305 7.0098 7.0098 7.1420 7.1420 7.7724 7.7724 8.0490 8.0490 8.5897 8.5897 8.7520 8.7520 8.8365 8.8365 8.8485 8.8485 14.6779 14.6779 14.8467 14.8467 15.1348 15.1348 15.1935 15.1935 17.2036 17.2036 17.3511 17.3511 17.9975 17.9975 18.1986 18.1986 19.4288 19.4288 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.3608-0.0916 ( 4193 PWs) bands (ev): -8.7696 -8.7696 -8.7298 -8.7298 -8.0912 -8.0912 -8.0711 -8.0711 -7.8546 -7.8546 -7.8253 -7.8253 -4.0600 -4.0600 -3.9915 -3.9915 -3.9029 -3.9029 -3.8200 -3.8200 -3.6267 -3.6267 -3.6125 -3.6125 -3.6075 -3.6075 -3.5440 -3.5440 -3.4829 -3.4829 -3.4549 -3.4549 -3.3707 -3.3707 -3.3274 -3.3274 -3.1407 -3.1407 -3.0786 -3.0786 -2.7722 -2.7722 -2.7487 -2.7487 -2.6341 -2.6341 -2.6047 -2.6047 -2.1887 -2.1887 -2.0966 -2.0966 3.0924 3.0924 3.3521 3.3521 4.5842 4.5842 4.9392 4.9392 5.2397 5.2397 5.3608 5.3608 5.6763 5.6763 5.9191 5.9191 6.3581 6.3581 6.6644 6.6644 7.3325 7.3325 7.4932 7.4932 7.8674 7.8674 8.0317 8.0317 8.4409 8.4409 8.5689 8.5689 8.8601 8.8601 8.9473 8.9473 14.5768 14.5768 14.8110 14.8110 15.2518 15.2518 15.2994 15.2994 17.5852 17.5852 17.6677 17.6677 17.8621 17.8621 18.1644 18.1644 19.0017 19.0017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.5052-0.0916 ( 4206 PWs) bands (ev): -8.5378 -8.5378 -8.5149 -8.5149 -8.1056 -8.1056 -8.0701 -8.0701 -7.8660 -7.8660 -7.7945 -7.7945 -3.9807 -3.9807 -3.9519 -3.9519 -3.9166 -3.9166 -3.7617 -3.7617 -3.6114 -3.6114 -3.6039 -3.6039 -3.5240 -3.5240 -3.4915 -3.4915 -3.4740 -3.4740 -3.4481 -3.4481 -3.2628 -3.2628 -3.2070 -3.2070 -3.1541 -3.1541 -3.0629 -3.0629 -2.7487 -2.7487 -2.7401 -2.7401 -2.5605 -2.5605 -2.5490 -2.5490 -1.9903 -1.9903 -1.9357 -1.9357 2.6320 2.6320 2.7347 2.7347 4.1912 4.1912 4.4902 4.4902 4.8000 4.8000 4.8643 4.8643 5.3401 5.3401 5.7243 5.7243 6.2356 6.2356 6.5568 6.5568 6.9398 6.9398 7.3098 7.3098 7.7197 7.7197 7.9611 7.9611 8.5329 8.5329 8.6642 8.6642 8.7733 8.7733 8.8538 8.8538 15.2659 15.2659 15.3506 15.3506 15.6906 15.6906 15.8901 15.8901 17.2677 17.2677 17.3246 17.3246 18.0982 18.0982 18.4977 18.4977 19.6551 19.6551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.9777 ev ! total energy = -817.17151003 Ry Harris-Foulkes estimate = -817.17151003 Ry estimated scf accuracy < 6.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -277.09707845 Ry hartree contribution = 223.17799787 Ry xc contribution = -225.19185326 Ry ewald contribution = -538.06057620 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file InGaO3.save init_run : 1.99s CPU 2.07s WALL ( 1 calls) electrons : 84.83s CPU 86.08s WALL ( 1 calls) Called by init_run: wfcinit : 1.57s CPU 1.61s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 73.23s CPU 74.23s WALL ( 14 calls) sum_band : 10.24s CPU 10.44s WALL ( 14 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 15 calls) v_h : 0.01s CPU 0.00s WALL ( 15 calls) v_xc : 0.05s CPU 0.05s WALL ( 15 calls) newd : 1.30s CPU 1.31s WALL ( 15 calls) mix_rho : 0.04s CPU 0.04s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.23s WALL ( 725 calls) cegterg : 71.00s CPU 71.84s WALL ( 350 calls) Called by sum_band: sum_band:bec : 1.87s CPU 1.89s WALL ( 350 calls) addusdens : 0.87s CPU 0.88s WALL ( 14 calls) Called by *egterg: h_psi : 35.70s CPU 36.39s WALL ( 1485 calls) s_psi : 3.60s CPU 3.61s WALL ( 1485 calls) g_psi : 0.08s CPU 0.08s WALL ( 1110 calls) cdiaghg : 23.74s CPU 24.14s WALL ( 1460 calls) cegterg:over : 3.20s CPU 3.17s WALL ( 1110 calls) cegterg:upda : 2.54s CPU 2.34s WALL ( 1110 calls) cegterg:last : 0.94s CPU 0.93s WALL ( 350 calls) cdiaghg:chol : 1.44s CPU 1.44s WALL ( 1460 calls) cdiaghg:inve : 1.04s CPU 1.07s WALL ( 1460 calls) cdiaghg:para : 1.72s CPU 1.94s WALL ( 2920 calls) Called by h_psi: h_psi:vloc : 27.47s CPU 28.03s WALL ( 1485 calls) h_psi:vnl : 8.08s CPU 8.20s WALL ( 1485 calls) add_vuspsi : 4.13s CPU 4.18s WALL ( 1485 calls) General routines calbec : 5.55s CPU 5.59s WALL ( 1835 calls) fft : 0.10s CPU 0.12s WALL ( 449 calls) ffts : 0.02s CPU 0.02s WALL ( 116 calls) fftw : 30.84s CPU 31.38s WALL ( 451612 calls) interpolate : 0.04s CPU 0.05s WALL ( 116 calls) Parallel routines fft_scatter : 12.48s CPU 12.78s WALL ( 452177 calls) PWSCF : 1m31.16s CPU 1m34.17s WALL This run was terminated on: 18:32:41 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=