Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:45:16 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 Cu.rel-pbe-dn-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 25 14 4 2111 920 148 Max 26 15 5 2128 953 161 Sum 913 517 163 76205 33563 5469 bravais-lattice index = 14 lattice parameter (alat) = 6.3931 a.u. unit-cell volume = 772.6051 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 72.00 number of Kohn-Sham states= 86 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)= 6.393132 celldm(2)= 1.000000 celldm(3)= 3.414176 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 3.414176 ) 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 0.292896 ) 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 Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 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) Cu 11.00 63.54600 Cu( 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 0.0976321), wk = 0.0104167 k( 3) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1443376 0.0976321), wk = 0.0312500 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2886751 0.0976321), wk = 0.0312500 k( 7) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.4330127 0.0976321), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5773503 0.0976321), wk = 0.0312500 k( 11) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.2165064 0.0976321), wk = 0.0625000 k( 13) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.3608439 0.0976321), wk = 0.0625000 k( 15) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.5051815 0.0976321), wk = 0.0625000 k( 17) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.4330127 0.0976321), wk = 0.0625000 k( 19) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.5773503 0.0976321), wk = 0.0625000 k( 21) = ( 0.0000000 0.1443376 -0.0976321), wk = 0.0312500 k( 22) = ( 0.0000000 0.2886751 -0.0976321), wk = 0.0312500 k( 23) = ( 0.0000000 0.4330127 -0.0976321), wk = 0.0312500 k( 24) = ( -0.1250000 0.3608439 -0.0976321), wk = 0.0625000 k( 25) = ( -0.1250000 0.5051815 -0.0976321), 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: 76205 G-vectors FFT dimensions: ( 40, 40, 125) Smooth grid: 33563 G-vectors FFT dimensions: ( 27, 27, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.35 Mb ( 268, 86) NL pseudopotentials 0.39 Mb ( 134, 192) Each V/rho on FFT grid 0.10 Mb ( 6400) Each G-vector array 0.02 Mb ( 2128) G-vector shells 0.01 Mb ( 1018) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.41 Mb ( 268, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.50 Mb ( 192, 2, 86) 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 71.99367, renormalised to 72.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 4.4 secs per-process dynamical memory: 46.0 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 total cpu time spent up to now is 8.6 secs total energy = -654.50936654 Ry Harris-Foulkes estimate = -655.89685935 Ry estimated scf accuracy < 1.81038443 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-03, avg # of iterations = 3.8 total cpu time spent up to now is 15.0 secs total energy = -654.78870126 Ry Harris-Foulkes estimate = -656.39199639 Ry estimated scf accuracy < 3.71489242 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-03, avg # of iterations = 3.2 total cpu time spent up to now is 20.1 secs total energy = -655.46912148 Ry Harris-Foulkes estimate = -655.55013213 Ry estimated scf accuracy < 0.24941837 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.46E-04, avg # of iterations = 2.2 total cpu time spent up to now is 24.1 secs total energy = -655.51466741 Ry Harris-Foulkes estimate = -655.52067018 Ry estimated scf accuracy < 0.02054054 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.85E-05, avg # of iterations = 3.9 total cpu time spent up to now is 29.4 secs total energy = -655.51774229 Ry Harris-Foulkes estimate = -655.51881471 Ry estimated scf accuracy < 0.00237128 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-06, avg # of iterations = 5.3 total cpu time spent up to now is 35.2 secs total energy = -655.51810457 Ry Harris-Foulkes estimate = -655.51819956 Ry estimated scf accuracy < 0.00027566 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.83E-07, avg # of iterations = 2.2 total cpu time spent up to now is 39.3 secs total energy = -655.51813366 Ry Harris-Foulkes estimate = -655.51814423 Ry estimated scf accuracy < 0.00002693 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.74E-08, avg # of iterations = 3.0 total cpu time spent up to now is 44.1 secs total energy = -655.51814019 Ry Harris-Foulkes estimate = -655.51814060 Ry estimated scf accuracy < 0.00000114 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-09, avg # of iterations = 3.3 total cpu time spent up to now is 50.1 secs total energy = -655.51814053 Ry Harris-Foulkes estimate = -655.51814101 Ry estimated scf accuracy < 0.00000136 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-09, avg # of iterations = 2.3 total cpu time spent up to now is 54.0 secs total energy = -655.51814070 Ry Harris-Foulkes estimate = -655.51814073 Ry estimated scf accuracy < 0.00000006 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.24E-11, avg # of iterations = 3.7 total cpu time spent up to now is 59.9 secs total energy = -655.51814075 Ry Harris-Foulkes estimate = -655.51814076 Ry estimated scf accuracy < 0.00000004 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.78E-11, avg # of iterations = 1.0 total cpu time spent up to now is 63.2 secs total energy = -655.51814074 Ry Harris-Foulkes estimate = -655.51814075 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-11, avg # of iterations = 3.0 total cpu time spent up to now is 67.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4157 PWs) bands (ev): -11.1257 -11.1257 -10.9813 -10.9813 -10.1322 -10.1322 -9.9279 -9.9279 -6.4576 -6.4576 -6.4569 -6.4569 -6.3615 -6.3615 -6.3508 -6.3508 -5.7013 -5.7013 -5.6957 -5.6957 -5.4914 -5.4914 -5.4815 -5.4815 -5.4631 -5.4631 -5.4624 -5.4624 1.3778 1.3778 2.4634 2.4634 3.1405 3.1405 4.6449 4.6449 4.7072 4.7072 4.7903 4.7903 5.0794 5.0794 5.0969 5.0969 5.1527 5.1527 5.2116 5.2116 5.5686 5.5686 5.5968 5.5968 5.7115 5.7115 5.7250 5.7250 6.8391 6.8391 6.8434 6.8434 7.0701 7.0701 7.0722 7.0722 7.6002 7.6002 7.7214 7.7214 7.7307 7.7307 7.8318 7.8318 8.3469 8.3469 9.1768 9.1768 11.7155 11.7155 12.0360 12.0360 13.5011 13.5011 13.8917 13.8917 18.1775 18.1783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.0976 ( 4152 PWs) bands (ev): -11.0943 -11.0943 -11.0229 -11.0229 -10.0758 -10.0758 -9.9745 -9.9745 -6.4574 -6.4574 -6.4570 -6.4570 -6.3587 -6.3587 -6.3535 -6.3535 -5.6998 -5.6998 -5.6970 -5.6970 -5.4889 -5.4889 -5.4840 -5.4840 -5.4629 -5.4629 -5.4624 -5.4624 1.5461 1.5461 2.0078 2.0078 3.6999 3.6999 4.4260 4.4260 4.7029 4.7029 4.7620 4.7620 4.8677 4.8677 4.9164 4.9164 5.3948 5.3948 5.4181 5.4181 5.6060 5.6060 5.6227 5.6227 5.6273 5.6273 5.6416 5.6416 6.8402 6.8402 6.8424 6.8424 7.0704 7.0704 7.0715 7.0715 7.6374 7.6374 7.7035 7.7035 7.7507 7.7507 7.8060 7.8060 8.5330 8.5330 8.9431 8.9431 11.8633 11.8633 12.0236 12.0236 13.5451 13.5451 13.7437 13.7437 18.2098 18.2098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 ( 4162 PWs) bands (ev): -11.0350 -11.0350 -10.8886 -10.8886 -10.1976 -10.1976 -10.0048 -10.0048 -6.4131 -6.4131 -6.4118 -6.4118 -6.3116 -6.3116 -6.3076 -6.3076 -5.6404 -5.6404 -5.6384 -5.6384 -5.4859 -5.4859 -5.4773 -5.4773 -5.4318 -5.4318 -5.4281 -5.4281 1.3871 1.3871 2.3690 2.3690 3.1922 3.1922 4.2662 4.2662 4.3840 4.3840 4.5306 4.5306 4.7398 4.7398 4.9648 4.9648 4.9936 4.9936 5.0743 5.0743 5.1030 5.1030 5.7520 5.7520 6.0091 6.0091 6.1526 6.1526 6.8485 6.8485 6.8506 6.8506 7.0902 7.0902 7.0903 7.0903 7.4735 7.4735 7.5876 7.5876 7.7301 7.7301 7.8297 7.8297 8.8743 8.8743 9.8132 9.8132 11.7331 11.7331 12.5561 12.5561 13.3440 13.3440 14.3166 14.3166 17.3764 17.3765 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.0976 ( 4167 PWs) bands (ev): -11.0038 -11.0038 -10.9317 -10.9317 -10.1430 -10.1430 -10.0477 -10.0477 -6.4128 -6.4128 -6.4122 -6.4122 -6.3106 -6.3106 -6.3087 -6.3087 -5.6400 -5.6400 -5.6390 -5.6390 -5.4838 -5.4838 -5.4796 -5.4796 -5.4308 -5.4308 -5.4289 -5.4289 1.5489 1.5489 1.9825 1.9825 3.6359 3.6359 4.1510 4.1510 4.3777 4.3777 4.5722 4.5722 4.5976 4.5976 4.7669 4.7669 5.0164 5.0164 5.0954 5.0954 5.3613 5.3613 5.6348 5.6348 6.0386 6.0386 6.1089 6.1089 6.8492 6.8492 6.8504 6.8504 7.0901 7.0901 7.0902 7.0902 7.5209 7.5209 7.6068 7.6068 7.7003 7.7003 7.7814 7.7814 9.0979 9.0979 9.5523 9.5523 11.9628 11.9628 12.3523 12.3523 13.5986 13.5986 14.0687 14.0687 17.4535 17.4542 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 ( 4190 PWs) bands (ev): -10.8145 -10.8145 -10.6639 -10.6639 -10.3349 -10.3349 -10.1635 -10.1635 -6.3825 -6.3825 -6.3791 -6.3791 -6.1667 -6.1667 -6.1573 -6.1573 -5.5877 -5.5877 -5.5821 -5.5821 -5.4453 -5.4453 -5.4407 -5.4407 -5.2623 -5.2623 -5.2330 -5.2330 1.3955 1.3955 2.0698 2.0698 2.9950 2.9950 3.4701 3.4701 3.7068 3.7068 4.1876 4.1876 4.3717 4.3717 4.4131 4.4131 4.5621 4.5621 5.0171 5.0171 5.1092 5.1092 5.7910 5.7910 6.4678 6.4678 6.5434 6.5434 6.9312 6.9312 6.9628 6.9628 7.1769 7.1769 7.1888 7.1888 7.2897 7.2897 7.4719 7.4719 7.6053 7.6053 7.8649 7.8649 9.9923 9.9923 11.0119 11.0119 11.6049 11.6049 12.8397 12.8397 13.6088 13.6088 15.2425 15.2425 16.1265 16.1266 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.0976 ( 4187 PWs) bands (ev): -10.7852 -10.7852 -10.7130 -10.7130 -10.2807 -10.2807 -10.1981 -10.1981 -6.3816 -6.3816 -6.3799 -6.3799 -6.1643 -6.1643 -6.1596 -6.1596 -5.5863 -5.5863 -5.5835 -5.5835 -5.4443 -5.4443 -5.4419 -5.4419 -5.2551 -5.2551 -5.2404 -5.2404 1.5281 1.5281 1.8511 1.8511 3.1112 3.1112 3.3085 3.3085 3.9377 3.9377 4.2211 4.2211 4.2585 4.2585 4.4203 4.4203 4.5931 4.5931 4.8848 4.8848 5.3127 5.3127 5.6349 5.6349 6.4847 6.4847 6.5235 6.5235 6.9380 6.9380 6.9536 6.9536 7.1790 7.1790 7.1840 7.1840 7.3507 7.3507 7.4808 7.4808 7.6201 7.6201 7.7860 7.7860 10.1978 10.1978 10.6597 10.6597 11.9544 11.9544 12.4757 12.4757 14.0701 14.0701 14.7932 14.7932 16.2972 16.3336 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 ( 4224 PWs) bands (ev): -10.6466 -10.6466 -10.4997 -10.4997 -10.3892 -10.3892 -10.2248 -10.2248 -6.3806 -6.3806 -6.3777 -6.3777 -6.0447 -6.0447 -6.0328 -6.0328 -5.5859 -5.5859 -5.5809 -5.5809 -5.3806 -5.3806 -5.3791 -5.3791 -5.0019 -5.0019 -4.9449 -4.9449 1.4020 1.4020 1.6962 1.6962 2.2692 2.2692 2.7577 2.7577 3.7393 3.7393 3.8170 3.8170 3.8684 3.8684 4.1616 4.1616 4.2286 4.2286 5.0927 5.0927 5.1151 5.1151 5.8130 5.8130 6.5655 6.5655 6.5823 6.5823 7.0735 7.0735 7.2279 7.2279 7.2695 7.2695 7.3421 7.3421 7.4953 7.4953 7.5890 7.5890 7.7025 7.7025 7.8948 7.8948 11.0658 11.0658 11.3675 11.3675 11.9778 11.9778 12.0737 12.0737 14.0329 14.0329 14.0651 14.0651 15.6192 15.6192 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.0976 ( 4212 PWs) bands (ev): -10.6225 -10.6225 -10.5578 -10.5578 -10.3267 -10.3267 -10.2533 -10.2533 -6.3798 -6.3798 -6.3783 -6.3783 -6.0416 -6.0416 -6.0356 -6.0356 -5.5846 -5.5846 -5.5820 -5.5820 -5.3801 -5.3801 -5.3795 -5.3795 -4.9879 -4.9879 -4.9594 -4.9594 1.4692 1.4692 1.6133 1.6133 2.3836 2.3836 2.6249 2.6249 3.6792 3.6792 3.7543 3.7543 3.9201 3.9201 4.0673 4.0673 4.5460 4.5460 4.9532 4.9532 5.2916 5.2916 5.6319 5.6319 6.5704 6.5704 6.5786 6.5786 7.1085 7.1085 7.2068 7.2068 7.2732 7.2732 7.3179 7.3179 7.5594 7.5594 7.6458 7.6458 7.6846 7.6846 7.7997 7.7997 11.2053 11.2053 11.3759 11.3759 11.9269 11.9269 11.9696 11.9696 14.0214 14.0214 14.0575 14.0575 15.8783 15.8784 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 ( 4210 PWs) bands (ev): -10.6412 -10.6412 -10.5004 -10.5004 -10.3383 -10.3383 -10.1706 -10.1706 -6.3843 -6.3843 -6.3820 -6.3820 -6.0055 -6.0055 -5.9941 -5.9941 -5.5823 -5.5823 -5.5775 -5.5775 -5.3502 -5.3502 -5.3495 -5.3495 -4.8777 -4.8777 -4.8108 -4.8108 1.4414 1.4414 1.5304 1.5304 1.9023 1.9023 2.4669 2.4669 3.6156 3.6156 3.7259 3.7259 3.8039 3.8039 4.0111 4.0111 4.1852 4.1852 5.1024 5.1024 5.1290 5.1290 5.8203 5.8203 6.5528 6.5528 6.5587 6.5587 7.0361 7.0361 7.2767 7.2767 7.3136 7.3136 7.3253 7.3253 7.4746 7.4746 7.8871 7.8871 8.0016 8.0016 8.0956 8.0956 11.0942 11.0942 11.4279 11.4279 12.2981 12.2981 12.3048 12.3048 12.6694 12.6694 14.0236 14.0236 15.0394 15.0394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0976 ( 4196 PWs) bands (ev): -10.6168 -10.6168 -10.5526 -10.5526 -10.2795 -10.2795 -10.2018 -10.2018 -6.3837 -6.3837 -6.3825 -6.3825 -6.0024 -6.0024 -5.9968 -5.9968 -5.5810 -5.5810 -5.5785 -5.5785 -5.3499 -5.3499 -5.3496 -5.3496 -4.8613 -4.8613 -4.8278 -4.8278 1.4474 1.4474 1.4834 1.4834 2.0686 2.0686 2.3482 2.3482 3.5774 3.5774 3.6037 3.6037 3.7818 3.7818 3.9214 3.9214 4.5761 4.5761 4.9905 4.9905 5.2855 5.2855 5.6307 5.6307 6.5556 6.5556 6.5582 6.5582 7.0733 7.0733 7.2253 7.2253 7.3141 7.3141 7.3258 7.3258 7.5515 7.5515 7.7846 7.7846 8.0399 8.0399 8.0865 8.0865 11.2309 11.2309 11.4164 11.4164 12.1882 12.1882 12.2346 12.2346 12.9474 12.9474 13.5083 13.5083 15.7385 15.7385 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 ( 4179 PWs) bands (ev): -10.8773 -10.8773 -10.7276 -10.7276 -10.3004 -10.3004 -10.1240 -10.1240 -6.3774 -6.3774 -6.3736 -6.3736 -6.2165 -6.2165 -6.2095 -6.2095 -5.5710 -5.5710 -5.5703 -5.5703 -5.4781 -5.4781 -5.4708 -5.4708 -5.3277 -5.3277 -5.3088 -5.3088 1.3962 1.3962 2.1723 2.1723 3.2088 3.2088 3.7108 3.7108 3.8616 3.8616 3.9585 3.9585 4.2874 4.2874 4.7694 4.7694 4.9653 4.9653 5.0086 5.0086 5.2418 5.2418 5.4060 5.4060 6.4547 6.4547 6.4832 6.4832 6.8494 6.8494 6.8539 6.8539 7.1584 7.1584 7.1647 7.1647 7.3367 7.3367 7.4765 7.4765 7.7463 7.7463 7.7587 7.7587 9.6895 9.6895 10.7014 10.7014 11.6872 11.6872 13.0249 13.0249 13.3888 13.3888 15.0631 15.0631 16.3913 16.3913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.0976 ( 4199 PWs) bands (ev): -10.8471 -10.8471 -10.7744 -10.7744 -10.2469 -10.2469 -10.1610 -10.1610 -6.3771 -6.3771 -6.3741 -6.3741 -6.2149 -6.2149 -6.2114 -6.2114 -5.5711 -5.5711 -5.5705 -5.5705 -5.4774 -5.4774 -5.4718 -5.4718 -5.3231 -5.3231 -5.3135 -5.3135 1.5404 1.5404 1.9043 1.9043 3.4044 3.4044 3.6248 3.6248 3.8991 3.8991 3.9690 3.9690 4.3915 4.3915 4.7467 4.7467 4.8552 4.8552 4.9522 4.9522 5.2968 5.2968 5.4046 5.4046 6.4504 6.4504 6.4620 6.4620 6.8501 6.8501 6.8537 6.8537 7.1595 7.1595 7.1630 7.1630 7.4137 7.4137 7.4834 7.4834 7.6975 7.6975 7.7116 7.7116 9.9059 9.9059 10.3789 10.3789 12.0123 12.0123 12.5603 12.5603 13.9394 13.9394 14.6603 14.6603 16.5747 16.5749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 ( 4217 PWs) bands (ev): -10.6609 -10.6609 -10.5082 -10.5082 -10.4159 -10.4159 -10.2557 -10.2557 -6.3478 -6.3478 -6.3438 -6.3438 -6.1001 -6.1001 -6.0882 -6.0882 -5.5359 -5.5359 -5.5324 -5.5324 -5.4217 -5.4217 -5.4178 -5.4178 -5.1201 -5.1201 -5.0750 -5.0750 1.4071 1.4071 1.8407 1.8407 2.7118 2.7118 3.1223 3.1223 3.3207 3.3207 3.6799 3.6799 3.9174 3.9174 4.4126 4.4126 4.7223 4.7223 4.9333 4.9333 5.1281 5.1281 5.4310 5.4310 6.7008 6.7008 6.7111 6.7111 7.0050 7.0050 7.0366 7.0366 7.1731 7.1731 7.3195 7.3195 7.4664 7.4664 7.4973 7.4973 7.6191 7.6191 7.7931 7.7931 10.8181 10.8181 11.5192 11.5192 11.7713 11.7713 12.4995 12.4995 14.3762 14.3762 15.1283 15.1283 15.7319 15.7319 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.0976 ( 4215 PWs) bands (ev): -10.6362 -10.6362 -10.5700 -10.5700 -10.3523 -10.3523 -10.2823 -10.2823 -6.3473 -6.3473 -6.3444 -6.3444 -6.0973 -6.0973 -6.0909 -6.0909 -5.5350 -5.5350 -5.5333 -5.5333 -5.4215 -5.4215 -5.4181 -5.4181 -5.1090 -5.1090 -5.0863 -5.0863 1.5049 1.5049 1.7200 1.7200 2.7798 2.7798 2.9590 2.9590 3.4271 3.4271 3.5755 3.5755 4.1362 4.1362 4.4382 4.4382 4.6177 4.6177 4.8750 4.8750 5.1978 5.1978 5.3948 5.3948 6.7006 6.7006 6.7073 6.7073 7.0128 7.0128 7.0299 7.0299 7.2315 7.2315 7.3059 7.3059 7.4922 7.4922 7.5181 7.5181 7.5914 7.5914 7.7105 7.7105 10.9626 10.9626 11.2774 11.2774 12.0092 12.0092 12.3314 12.3314 14.5810 14.5810 14.9402 14.9402 15.8511 15.8511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 ( 4226 PWs) bands (ev): -10.6014 -10.6014 -10.4575 -10.4575 -10.3877 -10.3877 -10.2250 -10.2250 -6.3355 -6.3355 -6.3331 -6.3331 -6.0320 -6.0320 -6.0202 -6.0202 -5.5226 -5.5226 -5.5210 -5.5210 -5.3596 -5.3596 -5.3571 -5.3571 -4.9471 -4.9471 -4.8870 -4.8870 1.4607 1.4607 1.5849 1.5849 2.0959 2.0959 2.6477 2.6477 3.2725 3.2725 3.5173 3.5173 3.7392 3.7392 4.1476 4.1476 4.3529 4.3529 4.9847 4.9847 5.1464 5.1464 5.4525 5.4525 6.6682 6.6682 6.6854 6.6854 7.0400 7.0400 7.2155 7.2155 7.2433 7.2433 7.3547 7.3547 7.4986 7.4986 7.7959 7.7959 7.9047 7.9047 8.0277 8.0277 11.3548 11.3548 11.8625 11.8625 12.0446 12.0446 12.4121 12.4121 13.4720 13.4720 14.4964 14.4964 14.8666 14.8666 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.0976 ( 4208 PWs) bands (ev): -10.5793 -10.5793 -10.5188 -10.5188 -10.3217 -10.3217 -10.2518 -10.2518 -6.3353 -6.3353 -6.3332 -6.3332 -6.0292 -6.0292 -6.0226 -6.0226 -5.5222 -5.5222 -5.5213 -5.5213 -5.3591 -5.3591 -5.3575 -5.3575 -4.9324 -4.9324 -4.9018 -4.9018 1.4848 1.4848 1.5444 1.5444 2.2245 2.2245 2.4944 2.4944 3.3275 3.3275 3.4563 3.4563 3.7988 3.7988 3.9978 3.9978 4.5519 4.5519 4.9175 4.9175 5.1989 5.1989 5.4239 5.4239 6.6704 6.6704 6.6785 6.6785 7.1014 7.1014 7.1987 7.1987 7.2508 7.2508 7.3103 7.3103 7.5130 7.5130 7.6956 7.6956 7.9569 7.9569 8.0163 8.0163 11.4892 11.4892 11.7463 11.7463 12.1393 12.1393 12.3300 12.3300 13.5893 13.5893 13.9674 13.9674 15.6294 15.6294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 ( 4231 PWs) bands (ev): -10.5062 -10.5062 -10.4925 -10.4925 -10.3511 -10.3511 -10.3427 -10.3427 -6.2751 -6.2751 -6.2697 -6.2697 -6.0728 -6.0728 -6.0601 -6.0601 -5.4482 -5.4482 -5.4456 -5.4456 -5.3674 -5.3674 -5.3584 -5.3584 -5.0351 -5.0351 -4.9838 -4.9838 1.4836 1.4836 1.6460 1.6460 2.5563 2.5563 2.6471 2.6471 2.9515 2.9515 3.2122 3.2122 3.8704 3.8704 4.1016 4.1016 4.8020 4.8020 4.8154 4.8154 4.8632 4.8632 5.1608 5.1608 6.8302 6.8302 6.8351 6.8351 7.0454 7.0454 7.0965 7.0965 7.1126 7.1126 7.3659 7.3659 7.6079 7.6079 7.6444 7.6444 7.8320 7.8320 7.9627 7.9627 11.7301 11.7301 11.8641 11.8641 12.3946 12.3946 12.5182 12.5182 14.5606 14.5606 14.6913 14.6913 15.2869 15.2869 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.0976 ( 4229 PWs) bands (ev): -10.5029 -10.5029 -10.4960 -10.4960 -10.3488 -10.3488 -10.3447 -10.3447 -6.2739 -6.2739 -6.2711 -6.2711 -6.0708 -6.0708 -6.0619 -6.0619 -5.4479 -5.4479 -5.4460 -5.4460 -5.3654 -5.3654 -5.3608 -5.3608 -5.0231 -5.0231 -4.9955 -4.9955 1.5271 1.5271 1.6089 1.6089 2.5495 2.5495 2.6033 2.6033 3.0210 3.0210 3.1638 3.1638 3.9922 3.9922 4.1458 4.1458 4.5463 4.5463 4.5524 4.5524 5.1538 5.1538 5.2850 5.2850 6.8255 6.8255 6.8401 6.8401 7.0705 7.0705 7.0963 7.0963 7.1853 7.1853 7.3141 7.3141 7.5268 7.5268 7.5702 7.5702 7.8911 7.8911 7.9526 7.9526 11.7840 11.7840 11.8555 11.8555 12.4091 12.4091 12.4749 12.4749 14.5788 14.5788 14.6290 14.6290 15.3131 15.3131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 ( 4205 PWs) bands (ev): -10.5261 -10.5261 -10.4387 -10.4387 -10.3793 -10.3793 -10.2837 -10.2837 -6.2333 -6.2333 -6.2282 -6.2282 -6.0704 -6.0704 -6.0574 -6.0574 -5.4311 -5.4311 -5.4304 -5.4304 -5.2928 -5.2928 -5.2727 -5.2727 -5.0340 -5.0340 -4.9855 -4.9855 1.5780 1.5780 1.5964 1.5964 2.2068 2.2068 2.6305 2.6305 2.8649 2.8649 3.1216 3.1216 3.8216 3.8216 3.8774 3.8774 4.4986 4.4986 4.8213 4.8213 4.9523 4.9523 5.0975 5.0975 6.8379 6.8379 6.8504 6.8504 7.0305 7.0305 7.1481 7.1481 7.1621 7.1621 7.4286 7.4286 7.5156 7.5156 7.6423 7.6423 8.0680 8.0680 8.1237 8.1237 12.2552 12.2552 12.3667 12.3667 12.7318 12.7318 12.8069 12.8069 13.5378 13.5378 13.7381 13.7381 14.8731 14.8731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.0976 ( 4210 PWs) bands (ev): -10.5119 -10.5119 -10.4737 -10.4737 -10.3422 -10.3422 -10.2999 -10.2999 -6.2322 -6.2322 -6.2294 -6.2294 -6.0692 -6.0692 -6.0585 -6.0585 -5.4310 -5.4310 -5.4306 -5.4306 -5.2905 -5.2905 -5.2760 -5.2760 -5.0246 -5.0246 -4.9940 -4.9940 1.5797 1.5797 1.5891 1.5891 2.2738 2.2738 2.4569 2.4569 3.0333 3.0333 3.1424 3.1424 3.8347 3.8347 3.8460 3.8460 4.3696 4.3696 4.5410 4.5410 5.1867 5.1867 5.2758 5.2758 6.8371 6.8371 6.8533 6.8533 7.1087 7.1087 7.1497 7.1497 7.1813 7.1813 7.3466 7.3466 7.4469 7.4469 7.5448 7.5448 8.1147 8.1147 8.1415 8.1415 12.3149 12.3149 12.3714 12.3714 12.7277 12.7277 12.7640 12.7640 13.5763 13.5763 13.6757 13.6757 14.9741 14.9741 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0976 ( 4167 PWs) bands (ev): -11.0038 -11.0038 -10.9317 -10.9317 -10.1430 -10.1430 -10.0477 -10.0477 -6.4128 -6.4128 -6.4122 -6.4122 -6.3106 -6.3106 -6.3087 -6.3087 -5.6400 -5.6400 -5.6390 -5.6390 -5.4838 -5.4838 -5.4796 -5.4796 -5.4309 -5.4309 -5.4289 -5.4289 1.5489 1.5489 1.9825 1.9825 3.6359 3.6359 4.1510 4.1510 4.3778 4.3778 4.5722 4.5722 4.5976 4.5976 4.7669 4.7669 5.0164 5.0164 5.0954 5.0954 5.3613 5.3613 5.6348 5.6348 6.0386 6.0386 6.1089 6.1089 6.8492 6.8492 6.8504 6.8504 7.0901 7.0901 7.0902 7.0902 7.5209 7.5209 7.6068 7.6068 7.7003 7.7003 7.7814 7.7814 9.0979 9.0979 9.5523 9.5523 11.9628 11.9628 12.3523 12.3523 13.5986 13.5986 14.0687 14.0687 17.4535 17.4536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0976 ( 4187 PWs) bands (ev): -10.7852 -10.7852 -10.7130 -10.7130 -10.2807 -10.2807 -10.1981 -10.1981 -6.3816 -6.3816 -6.3799 -6.3799 -6.1643 -6.1643 -6.1596 -6.1596 -5.5863 -5.5863 -5.5835 -5.5835 -5.4443 -5.4443 -5.4419 -5.4419 -5.2551 -5.2551 -5.2404 -5.2404 1.5281 1.5281 1.8511 1.8511 3.1113 3.1113 3.3084 3.3084 3.9377 3.9377 4.2211 4.2211 4.2586 4.2586 4.4203 4.4203 4.5931 4.5931 4.8848 4.8848 5.3127 5.3127 5.6349 5.6349 6.4847 6.4847 6.5235 6.5235 6.9380 6.9380 6.9536 6.9536 7.1790 7.1790 7.1840 7.1840 7.3507 7.3507 7.4808 7.4808 7.6201 7.6201 7.7860 7.7860 10.1979 10.1979 10.6596 10.6596 11.9544 11.9544 12.4757 12.4757 14.0701 14.0701 14.7932 14.7932 16.2973 16.3325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0976 ( 4212 PWs) bands (ev): -10.6225 -10.6225 -10.5578 -10.5578 -10.3267 -10.3267 -10.2533 -10.2533 -6.3798 -6.3798 -6.3783 -6.3783 -6.0416 -6.0416 -6.0356 -6.0356 -5.5846 -5.5846 -5.5820 -5.5820 -5.3802 -5.3802 -5.3795 -5.3795 -4.9879 -4.9879 -4.9594 -4.9594 1.4692 1.4692 1.6132 1.6132 2.3837 2.3837 2.6248 2.6248 3.6792 3.6792 3.7542 3.7542 3.9201 3.9201 4.0673 4.0673 4.5460 4.5460 4.9532 4.9532 5.2916 5.2916 5.6319 5.6319 6.5704 6.5704 6.5786 6.5786 7.1085 7.1085 7.2068 7.2068 7.2732 7.2732 7.3179 7.3179 7.5594 7.5594 7.6458 7.6458 7.6846 7.6846 7.7997 7.7997 11.2053 11.2053 11.3759 11.3759 11.9269 11.9269 11.9696 11.9696 14.0214 14.0214 14.0574 14.0574 15.8783 15.8783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.3608-0.0976 ( 4215 PWs) bands (ev): -10.6362 -10.6362 -10.5700 -10.5700 -10.3523 -10.3523 -10.2823 -10.2823 -6.3473 -6.3473 -6.3444 -6.3444 -6.0973 -6.0973 -6.0909 -6.0909 -5.5350 -5.5350 -5.5333 -5.5333 -5.4215 -5.4215 -5.4181 -5.4181 -5.1090 -5.1090 -5.0863 -5.0863 1.5049 1.5049 1.7200 1.7200 2.7798 2.7798 2.9590 2.9590 3.4270 3.4270 3.5755 3.5755 4.1362 4.1362 4.4382 4.4382 4.6177 4.6177 4.8751 4.8751 5.1978 5.1978 5.3948 5.3948 6.7006 6.7006 6.7073 6.7073 7.0128 7.0128 7.0299 7.0299 7.2315 7.2315 7.3059 7.3059 7.4922 7.4922 7.5181 7.5181 7.5914 7.5914 7.7105 7.7105 10.9626 10.9626 11.2774 11.2774 12.0093 12.0093 12.3313 12.3313 14.5810 14.5810 14.9402 14.9402 15.8512 15.8512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.5052-0.0976 ( 4208 PWs) bands (ev): -10.5793 -10.5793 -10.5188 -10.5188 -10.3217 -10.3217 -10.2518 -10.2518 -6.3353 -6.3353 -6.3332 -6.3332 -6.0292 -6.0292 -6.0226 -6.0226 -5.5222 -5.5222 -5.5213 -5.5213 -5.3591 -5.3591 -5.3575 -5.3575 -4.9324 -4.9324 -4.9018 -4.9018 1.4848 1.4848 1.5444 1.5444 2.2245 2.2245 2.4944 2.4944 3.3274 3.3274 3.4563 3.4563 3.7988 3.7988 3.9978 3.9978 4.5519 4.5519 4.9175 4.9175 5.1989 5.1989 5.4240 5.4240 6.6704 6.6704 6.6785 6.6785 7.1014 7.1014 7.1987 7.1987 7.2508 7.2508 7.3103 7.3103 7.5130 7.5130 7.6956 7.6956 7.9569 7.9569 8.0163 8.0163 11.4892 11.4892 11.7463 11.7463 12.1393 12.1393 12.3299 12.3299 13.5893 13.5893 13.9674 13.9674 15.6294 15.6294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 8.2629 ev ! total energy = -655.51814075 Ry Harris-Foulkes estimate = -655.51814075 Ry estimated scf accuracy < 3.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -224.85877485 Ry hartree contribution = 182.44174683 Ry xc contribution = -211.61817617 Ry ewald contribution = -401.48293617 Ry smearing contrib. (-TS) = -0.00000038 Ry convergence has been achieved in 13 iterations Writing output data file InCuO2.save init_run : 1.78s CPU 1.94s WALL ( 1 calls) electrons : 62.32s CPU 63.51s WALL ( 1 calls) Called by init_run: wfcinit : 1.38s CPU 1.47s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 53.12s CPU 54.07s WALL ( 13 calls) sum_band : 7.95s CPU 8.09s WALL ( 13 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 14 calls) v_h : 0.00s CPU 0.00s WALL ( 14 calls) v_xc : 0.05s CPU 0.06s WALL ( 14 calls) newd : 1.18s CPU 1.22s WALL ( 14 calls) mix_rho : 0.04s CPU 0.04s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.19s CPU 0.17s WALL ( 675 calls) cegterg : 51.12s CPU 51.94s WALL ( 325 calls) Called by sum_band: sum_band:bec : 1.56s CPU 1.65s WALL ( 325 calls) addusdens : 0.82s CPU 0.82s WALL ( 13 calls) Called by *egterg: h_psi : 26.80s CPU 27.37s WALL ( 1345 calls) s_psi : 4.66s CPU 4.53s WALL ( 1345 calls) g_psi : 0.05s CPU 0.06s WALL ( 995 calls) cdiaghg : 15.21s CPU 15.13s WALL ( 1320 calls) cegterg:over : 2.04s CPU 2.11s WALL ( 995 calls) cegterg:upda : 1.35s CPU 1.54s WALL ( 995 calls) cegterg:last : 0.55s CPU 0.59s WALL ( 325 calls) cdiaghg:chol : 0.92s CPU 0.89s WALL ( 1320 calls) cdiaghg:inve : 0.57s CPU 0.60s WALL ( 1320 calls) cdiaghg:para : 0.90s CPU 1.12s WALL ( 2640 calls) Called by h_psi: h_psi:vloc : 21.12s CPU 21.68s WALL ( 1345 calls) h_psi:vnl : 5.58s CPU 5.57s WALL ( 1345 calls) add_vuspsi : 2.80s CPU 2.91s WALL ( 1345 calls) General routines calbec : 3.90s CPU 3.65s WALL ( 1670 calls) fft : 0.12s CPU 0.12s WALL ( 418 calls) ffts : 0.00s CPU 0.02s WALL ( 108 calls) fftw : 23.20s CPU 23.91s WALL ( 350856 calls) interpolate : 0.04s CPU 0.05s WALL ( 108 calls) Parallel routines fft_scatter : 9.24s CPU 9.58s WALL ( 351382 calls) PWSCF : 1m 7.87s CPU 1m10.82s WALL This run was terminated on: 17:46:26 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=