Program PWSCF v.5.1.1 starts on 22Nov2015 at 0:14:52 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 26 15 4 1646 721 112 Max 27 16 5 1661 746 123 Sum 1289 759 221 79413 35033 5651 bravais-lattice index = 14 lattice parameter (alat) = 5.5369 a.u. unit-cell volume = 806.7227 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 66.00 number of Kohn-Sham states= 80 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 5.536897 celldm(2)= 1.638225 celldm(3)= 2.901024 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.638225 0.000000 ) a(3) = ( 0.000000 0.000000 2.901024 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.610417 -0.000000 ) b(3) = ( 0.000000 0.000000 0.344706 ) PseudoPot. # 1 for Ge read from file: /home/autes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 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 O read from file: /home/autes/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. # 3 for Cu read from file: /home/autes/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 Ge 4.00 72.64000 Ge( 1.00) O 6.00 15.99940 O( 1.00) Cu 11.00 63.54600 Cu( 1.00) 8 Sym. Ops., with inversion, found ( 4 have fractional translation) 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.4505119 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.4505119 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.4505119 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.4505119 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 0 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 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 C2' -C2' 3 -3 C2'' -C2'' 4 -4 i 5 s_v -s_v 6 -6 s_v'-s_v' 7 -7 s_v''-s_v' 8 -8 -E -1 -i -5 Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0074074 k( 2) = ( 0.0000000 0.0000000 0.1149020), wk = 0.0148148 k( 3) = ( 0.0000000 0.1220833 -0.0000000), wk = 0.0148148 k( 4) = ( 0.0000000 0.1220833 0.1149020), wk = 0.0296296 k( 5) = ( 0.0000000 0.2441667 -0.0000000), wk = 0.0148148 k( 6) = ( 0.0000000 0.2441667 0.1149020), wk = 0.0296296 k( 7) = ( 0.1111111 -0.0000000 -0.0000000), wk = 0.0148148 k( 8) = ( 0.1111111 -0.0000000 0.1149020), wk = 0.0296296 k( 9) = ( 0.1111111 0.1220833 -0.0000000), wk = 0.0296296 k( 10) = ( 0.1111111 0.1220833 0.1149020), wk = 0.0592593 k( 11) = ( 0.1111111 0.2441667 -0.0000000), wk = 0.0296296 k( 12) = ( 0.1111111 0.2441667 0.1149020), wk = 0.0592593 k( 13) = ( 0.2222222 -0.0000000 -0.0000000), wk = 0.0148148 k( 14) = ( 0.2222222 -0.0000000 0.1149020), wk = 0.0296296 k( 15) = ( 0.2222222 0.1220833 -0.0000000), wk = 0.0296296 k( 16) = ( 0.2222222 0.1220833 0.1149020), wk = 0.0592593 k( 17) = ( 0.2222222 0.2441667 -0.0000000), wk = 0.0296296 k( 18) = ( 0.2222222 0.2441667 0.1149020), wk = 0.0592593 k( 19) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0148148 k( 20) = ( 0.3333333 -0.0000000 0.1149020), wk = 0.0296296 k( 21) = ( 0.3333333 0.1220833 -0.0000000), wk = 0.0296296 k( 22) = ( 0.3333333 0.1220833 0.1149020), wk = 0.0592593 k( 23) = ( 0.3333333 0.2441667 -0.0000000), wk = 0.0296296 k( 24) = ( 0.3333333 0.2441667 0.1149020), wk = 0.0592593 k( 25) = ( 0.4444444 -0.0000000 -0.0000000), wk = 0.0148148 k( 26) = ( 0.4444444 -0.0000000 0.1149020), wk = 0.0296296 k( 27) = ( 0.4444444 0.1220833 -0.0000000), wk = 0.0296296 k( 28) = ( 0.4444444 0.1220833 0.1149020), wk = 0.0592593 k( 29) = ( 0.4444444 0.2441667 -0.0000000), wk = 0.0296296 k( 30) = ( 0.4444444 0.2441667 0.1149020), wk = 0.0592593 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0074074 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0148148 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0148148 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0296296 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0148148 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0296296 k( 7) = ( 0.1111111 -0.0000000 -0.0000000), wk = 0.0148148 k( 8) = ( 0.1111111 -0.0000000 0.3333333), wk = 0.0296296 k( 9) = ( 0.1111111 0.2000000 0.0000000), wk = 0.0296296 k( 10) = ( 0.1111111 0.2000000 0.3333333), wk = 0.0592593 k( 11) = ( 0.1111111 0.4000000 0.0000000), wk = 0.0296296 k( 12) = ( 0.1111111 0.4000000 0.3333333), wk = 0.0592593 k( 13) = ( 0.2222222 -0.0000000 -0.0000000), wk = 0.0148148 k( 14) = ( 0.2222222 -0.0000000 0.3333333), wk = 0.0296296 k( 15) = ( 0.2222222 0.2000000 -0.0000000), wk = 0.0296296 k( 16) = ( 0.2222222 0.2000000 0.3333333), wk = 0.0592593 k( 17) = ( 0.2222222 0.4000000 0.0000000), wk = 0.0296296 k( 18) = ( 0.2222222 0.4000000 0.3333333), wk = 0.0592593 k( 19) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0148148 k( 20) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0296296 k( 21) = ( 0.3333333 0.2000000 0.0000000), wk = 0.0296296 k( 22) = ( 0.3333333 0.2000000 0.3333333), wk = 0.0592593 k( 23) = ( 0.3333333 0.4000000 0.0000000), wk = 0.0296296 k( 24) = ( 0.3333333 0.4000000 0.3333333), wk = 0.0592593 k( 25) = ( 0.4444444 -0.0000000 -0.0000000), wk = 0.0148148 k( 26) = ( 0.4444444 -0.0000000 0.3333333), wk = 0.0296296 k( 27) = ( 0.4444444 0.2000000 0.0000000), wk = 0.0296296 k( 28) = ( 0.4444444 0.2000000 0.3333333), wk = 0.0592593 k( 29) = ( 0.4444444 0.4000000 -0.0000000), wk = 0.0296296 k( 30) = ( 0.4444444 0.4000000 0.3333333), wk = 0.0592593 Dense grid: 79413 G-vectors FFT dimensions: ( 32, 54, 96) Smooth grid: 35033 G-vectors FFT dimensions: ( 25, 40, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.23 Mb ( 188, 80) NL pseudopotentials 0.26 Mb ( 94, 180) Each V/rho on FFT grid 0.05 Mb ( 3456) Each G-vector array 0.01 Mb ( 1659) G-vector shells 0.01 Mb ( 843) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.92 Mb ( 188, 320) Each subspace H/S matrix 1.56 Mb ( 320, 320) Each matrix 0.44 Mb ( 180, 2, 80) Arrays for rho mixing 0.42 Mb ( 3456, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 65.99813, renormalised to 66.00000 Starting wfc are 100 randomized atomic wfcs total cpu time spent up to now is 45.7 secs per-process dynamical memory: 41.6 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 total cpu time spent up to now is 60.2 secs total energy = -462.09349023 Ry Harris-Foulkes estimate = -463.66136640 Ry estimated scf accuracy < 3.52040019 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.33E-03, avg # of iterations = 3.0 total cpu time spent up to now is 74.9 secs total energy = -462.86725653 Ry Harris-Foulkes estimate = -463.39571114 Ry estimated scf accuracy < 1.72493781 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.61E-03, avg # of iterations = 2.0 total cpu time spent up to now is 86.5 secs total energy = -463.04794874 Ry Harris-Foulkes estimate = -463.06322895 Ry estimated scf accuracy < 0.07691775 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.17E-04, avg # of iterations = 5.6 total cpu time spent up to now is 110.9 secs total energy = -463.06201421 Ry Harris-Foulkes estimate = -463.07891136 Ry estimated scf accuracy < 0.05826959 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.83E-05, avg # of iterations = 2.0 total cpu time spent up to now is 122.4 secs total energy = -463.03855164 Ry Harris-Foulkes estimate = -463.08494976 Ry estimated scf accuracy < 0.21657658 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.83E-05, avg # of iterations = 2.2 total cpu time spent up to now is 134.4 secs total energy = -463.06354695 Ry Harris-Foulkes estimate = -463.08493949 Ry estimated scf accuracy < 0.12731258 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.83E-05, avg # of iterations = 1.0 total cpu time spent up to now is 145.4 secs total energy = -463.07301234 Ry Harris-Foulkes estimate = -463.07357556 Ry estimated scf accuracy < 0.00214429 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.25E-06, avg # of iterations = 3.5 total cpu time spent up to now is 164.0 secs total energy = -463.07419362 Ry Harris-Foulkes estimate = -463.07405936 Ry estimated scf accuracy < 0.00461021 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.25E-06, avg # of iterations = 1.0 total cpu time spent up to now is 173.5 secs total energy = -463.07340273 Ry Harris-Foulkes estimate = -463.07428631 Ry estimated scf accuracy < 0.00864420 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.25E-06, avg # of iterations = 1.0 total cpu time spent up to now is 183.0 secs total energy = -463.07364821 Ry Harris-Foulkes estimate = -463.07371830 Ry estimated scf accuracy < 0.00060226 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.13E-07, avg # of iterations = 1.0 total cpu time spent up to now is 192.5 secs total energy = -463.07368263 Ry Harris-Foulkes estimate = -463.07368695 Ry estimated scf accuracy < 0.00002103 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.19E-08, avg # of iterations = 3.3 total cpu time spent up to now is 212.2 secs total energy = -463.07369339 Ry Harris-Foulkes estimate = -463.07369657 Ry estimated scf accuracy < 0.00001794 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.72E-08, avg # of iterations = 1.0 total cpu time spent up to now is 221.8 secs total energy = -463.07369331 Ry Harris-Foulkes estimate = -463.07369428 Ry estimated scf accuracy < 0.00001443 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.19E-08, avg # of iterations = 1.0 total cpu time spent up to now is 231.3 secs total energy = -463.07369374 Ry Harris-Foulkes estimate = -463.07369415 Ry estimated scf accuracy < 0.00000258 Ry iteration # 15 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.90E-09, avg # of iterations = 2.7 total cpu time spent up to now is 243.1 secs total energy = -463.07369361 Ry Harris-Foulkes estimate = -463.07369423 Ry estimated scf accuracy < 0.00000495 Ry iteration # 16 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.90E-09, avg # of iterations = 1.2 total cpu time spent up to now is 252.8 secs total energy = -463.07369371 Ry Harris-Foulkes estimate = -463.07369383 Ry estimated scf accuracy < 0.00000079 Ry iteration # 17 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.20E-09, avg # of iterations = 3.3 total cpu time spent up to now is 267.2 secs total energy = -463.07369382 Ry Harris-Foulkes estimate = -463.07369387 Ry estimated scf accuracy < 0.00000039 Ry iteration # 18 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.97E-10, avg # of iterations = 1.3 total cpu time spent up to now is 277.1 secs total energy = -463.07369382 Ry Harris-Foulkes estimate = -463.07369384 Ry estimated scf accuracy < 0.00000014 Ry iteration # 19 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.08E-10, avg # of iterations = 2.8 total cpu time spent up to now is 289.3 secs total energy = -463.07369381 Ry Harris-Foulkes estimate = -463.07369384 Ry estimated scf accuracy < 0.00000007 Ry iteration # 20 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.12E-10, avg # of iterations = 2.0 total cpu time spent up to now is 300.2 secs total energy = -463.07369381 Ry Harris-Foulkes estimate = -463.07369382 Ry estimated scf accuracy < 0.00000002 Ry iteration # 21 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.36E-11, avg # of iterations = 3.4 total cpu time spent up to now is 317.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4377 PWs) bands (ev): -14.6651 -14.6651 -14.5682 -14.5682 -11.7890 -11.7890 -11.3287 -11.3287 -11.2360 -11.2360 -10.5160 -10.5160 -1.8506 -1.8506 -1.8014 -1.8014 0.2519 0.2519 0.4412 0.4412 0.7443 0.7443 0.7464 0.7464 1.3542 1.3542 1.4118 1.4118 2.0081 2.0081 2.8992 2.8992 2.9353 2.9353 3.7986 3.7986 3.9840 3.9840 4.1103 4.1103 4.5385 4.5385 4.7600 4.7600 4.8692 4.8692 4.9612 4.9612 5.1656 5.1656 5.2041 5.2041 5.2581 5.2581 5.4591 5.4591 5.6345 5.6345 5.7724 5.7724 5.9588 5.9588 6.0653 6.0653 6.2522 6.2522 6.4951 6.4951 6.7540 6.7540 8.0496 8.0496 10.5286 10.5286 11.5150 11.5150 11.6475 11.6475 13.0088 13.0088 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 0.9997 0.9997 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1149 ( 4381 PWs) bands (ev): -14.6413 -14.6413 -14.5928 -14.5928 -11.7366 -11.7366 -11.5707 -11.5707 -10.9286 -10.9286 -10.6328 -10.6328 -1.8707 -1.8707 -1.8471 -1.8471 0.3246 0.3246 0.4501 0.4501 0.7452 0.7452 0.7462 0.7462 1.5541 1.5541 1.5658 1.5658 1.9532 1.9532 2.3106 2.3106 3.2489 3.2489 3.6378 3.6378 4.0106 4.0106 4.0733 4.0733 4.6194 4.6194 4.6894 4.6894 4.9401 4.9401 5.0747 5.0747 5.0882 5.0882 5.2278 5.2278 5.2523 5.2523 5.3835 5.3835 5.6459 5.6459 5.7386 5.7386 5.8323 5.8323 5.9111 5.9111 6.5636 6.5636 6.6940 6.6940 6.8802 6.8802 7.7053 7.7053 10.6458 10.6458 11.2221 11.2221 12.1207 12.1207 13.0657 13.0657 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 0.0000 0.0000 0.0000 0.0000 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 0.1221-0.0000 ( 4388 PWs) bands (ev): -14.6367 -14.6367 -14.5558 -14.5558 -11.8098 -11.8098 -11.3975 -11.3975 -11.1966 -11.1966 -10.5505 -10.5505 -1.8920 -1.8920 -1.5686 -1.5686 -0.2767 -0.2767 0.5072 0.5072 0.7424 0.7424 0.7684 0.7684 1.5582 1.5582 1.5976 1.5976 1.9653 1.9653 2.8060 2.8060 3.0457 3.0457 3.9114 3.9114 3.9934 3.9934 4.0554 4.0554 4.2205 4.2205 4.7512 4.7512 4.8006 4.8006 4.9374 4.9374 5.1831 5.1831 5.2713 5.2713 5.2792 5.2792 5.3590 5.3590 5.5049 5.5049 5.6331 5.6331 6.0617 6.0617 6.3334 6.3334 6.4485 6.4485 6.7031 6.7031 6.9030 6.9030 8.3172 8.3172 10.5433 10.5433 10.7348 10.7348 12.2635 12.2635 13.1039 13.1039 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 0.8832 0.8832 0.0016 0.0016 0.0000 0.0000 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 0.1221 0.1149 ( 4363 PWs) bands (ev): -14.6166 -14.6166 -14.5762 -14.5762 -11.7580 -11.7580 -11.5963 -11.5963 -10.9387 -10.9387 -10.6601 -10.6601 -1.8570 -1.8570 -1.7090 -1.7090 -0.0391 -0.0391 0.3421 0.3421 0.7490 0.7490 0.7620 0.7620 1.6156 1.6156 1.7330 1.7330 2.0607 2.0607 2.6119 2.6119 3.1593 3.1593 3.4730 3.4730 3.9453 3.9453 4.0144 4.0144 4.5707 4.5707 4.7047 4.7047 4.8785 4.8785 5.0224 5.0224 5.0907 5.0907 5.1866 5.1866 5.2487 5.2487 5.2846 5.2846 5.6238 5.6238 5.7768 5.7768 5.8859 5.8859 6.1708 6.1708 6.5215 6.5215 6.6476 6.6476 7.3546 7.3546 8.0285 8.0285 10.6026 10.6026 10.9048 10.9048 12.1439 12.1439 12.7676 12.7676 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 0.0000 0.0000 0.0000 0.0000 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 0.2442-0.0000 ( 4368 PWs) bands (ev): -14.5838 -14.5838 -14.5405 -14.5405 -11.8399 -11.8399 -11.5129 -11.5129 -11.1207 -11.1207 -10.6183 -10.6183 -1.8826 -1.8826 -1.2219 -1.2219 -0.7075 -0.7075 0.4485 0.4485 0.7484 0.7484 0.7945 0.7945 1.1622 1.1622 1.9950 1.9950 2.3520 2.3520 2.5475 2.5475 3.0480 3.0480 3.8183 3.8183 3.9803 3.9803 4.2293 4.2293 4.3024 4.3024 4.6445 4.6445 4.7160 4.7160 4.8898 4.8898 5.0453 5.0453 5.2124 5.2124 5.2750 5.2750 5.3952 5.3952 5.4565 5.4565 5.6179 5.6179 6.2441 6.2441 6.3749 6.3749 6.5760 6.5760 6.6113 6.6113 7.7789 7.7789 8.7901 8.7901 9.9159 9.9159 10.7016 10.7016 12.3756 12.3756 12.5592 12.5592 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 0.9998 0.9998 0.2642 0.2642 0.0000 0.0000 0.0000 0.0000 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 0.2442 0.1149 ( 4353 PWs) bands (ev): -14.5727 -14.5727 -14.5511 -14.5511 -11.7921 -11.7921 -11.6492 -11.6492 -10.9400 -10.9400 -10.7093 -10.7093 -1.8058 -1.8058 -1.5394 -1.5394 -0.3139 -0.3139 0.1642 0.1642 0.7601 0.7601 0.7830 0.7830 1.4615 1.4615 1.8727 1.8727 2.4329 2.4329 2.8381 2.8381 2.9082 2.9082 3.5199 3.5199 3.8535 3.8535 3.9330 3.9330 4.5720 4.5720 4.6492 4.6492 4.7334 4.7334 4.8222 4.8222 5.1411 5.1411 5.2402 5.2402 5.2693 5.2693 5.3537 5.3537 5.5622 5.5622 5.8866 5.8866 6.0017 6.0017 6.4044 6.4044 6.4504 6.4504 6.5618 6.5618 8.1147 8.1147 8.5991 8.5991 10.1774 10.1774 10.5750 10.5750 12.1637 12.1637 12.2231 12.2231 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 0.0394 0.0394 0.0014 0.0014 0.0000 0.0000 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 = 0.1111-0.0000-0.0000 ( 4386 PWs) bands (ev): -14.5691 -14.5691 -14.4767 -14.4767 -11.7594 -11.7594 -11.2999 -11.2999 -11.1882 -11.1882 -10.4848 -10.4848 -1.8599 -1.8599 -1.7988 -1.7988 0.1828 0.1828 0.2851 0.2851 0.3613 0.3613 0.5142 0.5142 1.3926 1.3926 1.5155 1.5155 2.0083 2.0083 2.8123 2.8123 2.9552 2.9552 3.8505 3.8505 3.9370 3.9370 4.1338 4.1338 4.2101 4.2101 4.4604 4.4604 4.7369 4.7369 4.7956 4.7956 5.0681 5.0681 5.1506 5.1506 5.3056 5.3056 5.4527 5.4527 5.6123 5.6123 5.7671 5.7671 6.0683 6.0683 6.1591 6.1591 6.2824 6.2824 6.5856 6.5856 6.9073 6.9073 8.6271 8.6271 10.5773 10.5773 11.8569 11.8569 12.1308 12.1308 12.9457 12.9457 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 0.9969 0.9969 0.0000 0.0000 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 = 0.1111-0.0000 0.1149 ( 4379 PWs) bands (ev): -14.5464 -14.5464 -14.5000 -14.5000 -11.7052 -11.7052 -11.5360 -11.5360 -10.8906 -10.8906 -10.5995 -10.5995 -1.8710 -1.8710 -1.8411 -1.8411 0.1948 0.1948 0.2469 0.2469 0.4266 0.4266 0.5346 0.5346 1.5884 1.5884 1.6545 1.6545 1.9498 1.9498 2.3193 2.3193 3.2385 3.2385 3.6548 3.6548 3.9797 3.9797 4.0591 4.0591 4.3002 4.3002 4.4140 4.4140 4.7907 4.7907 4.8183 4.8183 5.0764 5.0764 5.1625 5.1625 5.3233 5.3233 5.4430 5.4430 5.6773 5.6773 5.8165 5.8165 5.9170 5.9170 5.9664 5.9664 6.3812 6.3812 6.5187 6.5187 7.3827 7.3827 8.2097 8.2097 10.8503 10.8503 11.5716 11.5716 12.3496 12.3496 13.1164 13.1164 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 0.1847 0.1847 0.0000 0.0000 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 = 0.1111 0.1221-0.0000 ( 4370 PWs) bands (ev): -14.5421 -14.5421 -14.4651 -14.4651 -11.7779 -11.7779 -11.3627 -11.3627 -11.1514 -11.1514 -10.5167 -10.5167 -1.9397 -1.9397 -1.5833 -1.5833 -0.1527 -0.1527 0.1929 0.1929 0.3034 0.3034 0.5981 0.5981 1.5695 1.5695 1.6566 1.6566 2.0249 2.0249 2.7269 2.7269 3.0436 3.0436 3.8367 3.8367 4.0092 4.0092 4.0685 4.0685 4.2330 4.2330 4.4112 4.4112 4.5334 4.5334 4.9973 4.9973 5.0590 5.0590 5.1745 5.1745 5.2846 5.2846 5.4366 5.4366 5.5249 5.5249 5.6307 5.6307 6.1438 6.1438 6.2303 6.2303 6.3505 6.3505 6.5405 6.5405 7.4008 7.4008 8.8328 8.8328 10.6446 10.6446 11.0596 11.0596 12.7055 12.7055 13.0522 13.0522 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 0.9999 0.9999 0.6839 0.6839 0.0000 0.0000 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 = 0.1111 0.1221 0.1149 ( 4373 PWs) bands (ev): -14.5230 -14.5230 -14.4843 -14.4843 -11.7245 -11.7245 -11.5598 -11.5598 -10.8990 -10.8990 -10.6246 -10.6246 -1.8894 -1.8894 -1.7222 -1.7222 0.0590 0.0590 0.2135 0.2135 0.2766 0.2766 0.4368 0.4368 1.6436 1.6436 1.7534 1.7534 2.1205 2.1205 2.5776 2.5776 3.1652 3.1652 3.5056 3.5056 3.9077 3.9077 3.9891 3.9891 4.3918 4.3918 4.4948 4.4948 4.6725 4.6725 4.9304 4.9304 5.0336 5.0336 5.0980 5.0980 5.2669 5.2669 5.3417 5.3417 5.7198 5.7198 5.8257 5.8257 5.9762 5.9762 6.1427 6.1427 6.3540 6.3540 6.4734 6.4734 7.7819 7.7819 8.4780 8.4780 10.8374 10.8374 11.1961 11.1961 12.3739 12.3739 12.8758 12.8758 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 0.6247 0.6247 0.0003 0.0003 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 = 0.1111 0.2442-0.0000 ( 4389 PWs) bands (ev): -14.4917 -14.4917 -14.4511 -14.4511 -11.8050 -11.8050 -11.4681 -11.4681 -11.0817 -11.0817 -10.5786 -10.5786 -1.9702 -1.9702 -1.3041 -1.3041 -0.5657 -0.5657 0.2010 0.2010 0.3314 0.3314 0.5480 0.5480 1.2540 1.2540 1.9411 1.9411 2.3641 2.3641 2.7149 2.7149 2.9430 2.9430 3.7582 3.7582 3.9812 3.9812 4.2842 4.2842 4.3076 4.3076 4.4130 4.4130 4.6021 4.6021 4.8460 4.8460 4.9119 4.9119 5.2275 5.2275 5.2603 5.2603 5.3482 5.3482 5.4854 5.4854 5.6868 5.6868 6.1404 6.1404 6.2710 6.2710 6.4338 6.4338 6.5647 6.5647 8.2423 8.2423 9.2014 9.2014 10.1426 10.1426 10.9134 10.9134 12.5014 12.5014 13.0009 13.0009 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 0.9987 0.9987 0.0047 0.0047 0.0000 0.0000 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 = 0.1111 0.2442 0.1149 ( 4372 PWs) bands (ev): -14.4815 -14.4815 -14.4608 -14.4608 -11.7552 -11.7552 -11.6078 -11.6078 -10.8999 -10.8999 -10.6694 -10.6694 -1.8748 -1.8748 -1.5851 -1.5851 -0.2371 -0.2371 0.2127 0.2127 0.2528 0.2528 0.3182 0.3182 1.5513 1.5513 1.8943 1.8943 2.4538 2.4538 2.8110 2.8110 2.9435 2.9435 3.5598 3.5598 3.8088 3.8088 3.9100 3.9100 4.4716 4.4716 4.5605 4.5605 4.6486 4.6486 4.7962 4.7962 4.9845 4.9845 5.1538 5.1538 5.2438 5.2438 5.2969 5.2969 5.7108 5.7108 5.9094 5.9094 6.0195 6.0195 6.2636 6.2636 6.3795 6.3795 6.4137 6.4137 8.5251 8.5251 8.9953 8.9953 10.4068 10.4068 10.7976 10.7976 12.3267 12.3267 12.4917 12.4917 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 0.9992 0.9992 0.2039 0.2039 0.0204 0.0204 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 = 0.2222-0.0000-0.0000 ( 4390 PWs) bands (ev): -14.3066 -14.3066 -14.2284 -14.2284 -11.6923 -11.6923 -11.2310 -11.2310 -11.0636 -11.0636 -10.4046 -10.4046 -2.3138 -2.3138 -1.9869 -1.9869 -0.5265 -0.5265 -0.2240 -0.2240 0.6610 0.6610 0.6920 0.6920 1.4266 1.4266 1.7909 1.7909 1.8891 1.8891 2.6108 2.6108 2.9248 2.9248 3.3053 3.3053 3.6781 3.6781 3.6985 3.6985 4.0711 4.0711 4.1138 4.1138 4.5227 4.5227 4.8462 4.8462 5.0364 5.0364 5.2201 5.2201 5.2724 5.2724 5.4120 5.4120 5.5211 5.5211 5.7087 5.7087 6.0733 6.0733 6.2033 6.2033 6.2540 6.2540 6.3729 6.3729 7.9793 7.9793 9.7129 9.7129 10.5707 10.5707 12.6785 12.6785 12.7171 12.7171 12.7816 12.7816 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 0.9996 0.9996 0.2944 0.2944 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 = 0.2222-0.0000 0.1149 ( 4388 PWs) bands (ev): -14.2874 -14.2874 -14.2478 -14.2478 -11.6326 -11.6326 -11.4531 -11.4531 -10.7918 -10.7918 -10.5135 -10.5135 -2.2485 -2.2485 -2.0868 -2.0868 -0.4709 -0.4709 -0.3215 -0.3215 0.6975 0.6975 0.7424 0.7424 1.6086 1.6086 1.8304 1.8304 1.8616 1.8616 2.2462 2.2462 3.2105 3.2105 3.3919 3.3919 3.5148 3.5148 3.7285 3.7285 3.8900 3.8900 4.0459 4.0459 4.7163 4.7163 4.8281 4.8281 5.0536 5.0536 5.1501 5.1501 5.3198 5.3198 5.4209 5.4209 5.6669 5.6669 5.7435 5.7435 5.9766 5.9766 6.1018 6.1018 6.2396 6.2396 6.3116 6.3116 8.3207 8.3207 9.1039 9.1039 11.1355 11.1355 11.9866 11.9866 12.8981 12.8981 13.0392 13.0393 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 0.9999 0.9999 0.9741 0.9741 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 = 0.2222 0.1221-0.0000 ( 4388 PWs) bands (ev): -14.2840 -14.2840 -14.2194 -14.2194 -11.7037 -11.7037 -11.2768 -11.2768 -11.0343 -11.0343 -10.4292 -10.4292 -2.3895 -2.3895 -1.9651 -1.9651 -0.4275 -0.4275 -0.1875 -0.1875 0.1934 0.1934 0.8427 0.8427 1.4886 1.4886 1.6464 1.6464 2.1626 2.1626 2.5374 2.5374 3.0315 3.0315 3.3504 3.3504 3.6709 3.6709 3.7394 3.7394 4.0664 4.0664 4.1591 4.1591 4.5185 4.5185 4.8528 4.8528 5.0794 5.0794 5.2148 5.2148 5.2881 5.2881 5.4552 5.4552 5.5072 5.5072 5.5760 5.5760 6.0670 6.0670 6.1619 6.1619 6.2958 6.2958 6.4357 6.4357 8.3002 8.3002 9.8023 9.8023 10.7796 10.7796 11.6583 11.6583 12.8362 12.8362 12.9768 12.9768 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 0.9917 0.9917 0.0041 0.0041 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 = 0.2222 0.1221 0.1149 ( 4387 PWs) bands (ev): -14.2682 -14.2682 -14.2352 -14.2352 -11.6448 -11.6448 -11.4703 -11.4703 -10.7960 -10.7960 -10.5324 -10.5324 -2.3036 -2.3036 -2.0945 -2.0945 -0.3910 -0.3910 -0.2663 -0.2663 0.3617 0.3617 0.6745 0.6745 1.6146 1.6146 1.7197 1.7197 2.1944 2.1944 2.4423 2.4423 3.1457 3.1457 3.2999 3.2999 3.6076 3.6076 3.8091 3.8091 3.8831 3.8831 4.0444 4.0444 4.6926 4.6926 4.8345 4.8345 5.0819 5.0819 5.1337 5.1337 5.2871 5.2871 5.3699 5.3699 5.7226 5.7226 5.7979 5.7979 6.0293 6.0293 6.0893 6.0893 6.1909 6.1909 6.3245 6.3245 8.6047 8.6047 9.2974 9.2974 11.2045 11.2045 11.6885 11.6885 12.6687 12.6687 12.9550 12.9551 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 0.9359 0.9359 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 = 0.2222 0.2442-0.0000 ( 4397 PWs) bands (ev): -14.2416 -14.2416 -14.2097 -14.2097 -11.7204 -11.7204 -11.3535 -11.3535 -10.9807 -10.9807 -10.4755 -10.4755 -2.4812 -2.4812 -1.9477 -1.9477 -0.2808 -0.2808 -0.1622 -0.1622 -0.1265 -0.1265 0.8209 0.8209 1.2581 1.2581 1.7365 1.7365 2.3578 2.3578 2.7302 2.7302 2.8697 2.8697 3.5757 3.5757 3.7567 3.7567 3.7850 3.7850 4.0801 4.0801 4.2040 4.2040 4.4912 4.4912 4.8742 4.8742 5.0321 5.0321 5.1802 5.1802 5.3089 5.3089 5.3731 5.3731 5.5198 5.5198 5.6818 5.6818 5.9351 5.9351 6.1656 6.1656 6.3023 6.3023 6.5138 6.5138 9.0759 9.0759 9.9235 9.9235 10.5934 10.5934 11.3778 11.3778 12.6793 12.6793 13.0212 13.0213 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 0.9868 0.9868 0.0000 0.0000 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 = 0.2222 0.2442 0.1149 ( 4398 PWs) bands (ev): -14.2340 -14.2340 -14.2166 -14.2166 -11.6644 -11.6644 -11.5036 -11.5036 -10.7958 -10.7958 -10.5659 -10.5659 -2.3719 -2.3719 -2.1098 -2.1098 -0.3119 -0.3119 -0.1952 -0.1952 0.0927 0.0927 0.4725 0.4725 1.5776 1.5776 1.7830 1.7830 2.4422 2.4422 2.6460 2.6460 3.0212 3.0212 3.4930 3.4930 3.6742 3.6742 3.7438 3.7438 3.9128 3.9128 4.0344 4.0344 4.7029 4.7029 4.8616 4.8616 5.0591 5.0591 5.1377 5.1377 5.2534 5.2534 5.3120 5.3120 5.7483 5.7483 5.8628 5.8628 5.9264 5.9264 6.1502 6.1502 6.2113 6.2113 6.3612 6.3612 9.2920 9.2920 9.7127 9.7127 10.8474 10.8474 11.2663 11.2663 12.5286 12.5286 12.7465 12.7465 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 0.4961 0.4961 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 = 0.3333-0.0000-0.0000 ( 4398 PWs) bands (ev): -13.9632 -13.9632 -13.9099 -13.9099 -11.6390 -11.6390 -11.1644 -11.1644 -10.9155 -10.9155 -10.3107 -10.3107 -3.1846 -3.1846 -2.8237 -2.8237 -0.2917 -0.2917 -0.0664 -0.0664 0.8580 0.8580 1.0958 1.0958 1.2684 1.2684 1.5701 1.5701 2.1321 2.1321 2.3499 2.3499 2.3556 2.3556 3.1025 3.1025 3.1593 3.1593 3.2149 3.2149 3.9118 3.9118 4.2863 4.2863 4.3691 4.3691 4.6066 4.6066 5.1878 5.1878 5.2540 5.2540 5.3701 5.3701 5.3872 5.3872 5.4315 5.4315 5.6257 5.6257 6.0529 6.0529 6.1068 6.1068 6.2982 6.2982 6.5232 6.5232 8.9802 8.9802 10.3302 10.3302 10.5651 10.5651 12.2972 12.2972 12.3752 12.3752 12.4826 12.4826 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 0.9902 0.9902 0.0000 0.0000 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 = 0.3333-0.0000 0.1149 ( 4391 PWs) bands (ev): -13.9502 -13.9502 -13.9228 -13.9228 -11.5698 -11.5698 -11.3731 -11.3731 -10.6742 -10.6742 -10.4124 -10.4124 -3.1007 -3.1007 -2.9197 -2.9197 -0.2609 -0.2609 -0.1452 -0.1452 0.9387 0.9387 1.0019 1.0019 1.4946 1.4946 1.5491 1.5491 2.0249 2.0249 2.0519 2.0519 2.6776 2.6776 2.9022 2.9022 3.3426 3.3426 3.4953 3.4953 3.7900 3.7900 3.8134 3.8134 4.5878 4.5878 4.6254 4.6254 5.2236 5.2236 5.2551 5.2551 5.3491 5.3491 5.3706 5.3706 5.6573 5.6573 5.7018 5.7018 6.0373 6.0373 6.0695 6.0695 6.2181 6.2181 6.3759 6.3759 9.1689 9.1689 9.6998 9.6998 11.2213 11.2213 11.9561 11.9561 12.4348 12.4348 12.5424 12.5424 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 0.2497 0.2497 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 = 0.3333 0.1221-0.0000 ( 4410 PWs) bands (ev): -13.9485 -13.9485 -13.9052 -13.9052 -11.6381 -11.6381 -11.1862 -11.1862 -10.8960 -10.8960 -10.3260 -10.3260 -3.2576 -3.2576 -2.8866 -2.8866 -0.2256 -0.2256 -0.0568 -0.0568 0.6523 0.6523 1.1732 1.1732 1.2146 1.2146 1.4041 1.4041 2.2614 2.2614 2.3043 2.3043 2.7008 2.7008 3.0746 3.0746 3.1578 3.1578 3.3080 3.3080 3.8267 3.8267 4.1369 4.1369 4.4892 4.4892 4.7888 4.7888 5.1737 5.1737 5.2721 5.2721 5.3667 5.3667 5.4148 5.4148 5.4639 5.4639 5.6278 5.6278 6.0406 6.0406 6.0874 6.0874 6.3067 6.3067 6.5008 6.5008 9.1415 9.1415 10.5020 10.5020 10.7212 10.7212 11.5279 11.5279 12.5373 12.5373 12.7436 12.7436 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 0.9818 0.9818 0.0000 0.0000 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 = 0.3333 0.1221 0.1149 ( 4403 PWs) bands (ev): -13.9381 -13.9381 -13.9155 -13.9155 -11.5700 -11.5700 -11.3783 -11.3783 -10.6745 -10.6745 -10.4237 -10.4237 -3.1704 -3.1704 -2.9843 -2.9843 -0.2078 -0.2078 -0.1158 -0.1158 0.7053 0.7053 0.9122 0.9122 1.4853 1.4853 1.5076 1.5076 2.2101 2.2101 2.2196 2.2196 2.7706 2.7706 2.9162 2.9162 3.3647 3.3647 3.4743 3.4743 3.7182 3.7182 3.8178 3.8178 4.6409 4.6409 4.7676 4.7676 5.2037 5.2037 5.2485 5.2485 5.3431 5.3431 5.3774 5.3774 5.6857 5.6857 5.7665 5.7665 5.9964 5.9964 6.1107 6.1107 6.1628 6.1628 6.3596 6.3596 9.3399 9.3399 9.8788 9.8788 11.3198 11.3198 11.6899 11.6899 12.2667 12.2667 12.4838 12.4838 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 0.5250 0.5250 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 = 0.3333 0.2442-0.0000 ( 4410 PWs) bands (ev): -13.9203 -13.9203 -13.9019 -13.9019 -11.6355 -11.6355 -11.2232 -11.2232 -10.8620 -10.8620 -10.3536 -10.3536 -3.3623 -3.3623 -2.9832 -2.9832 -0.1624 -0.1624 -0.0696 -0.0696 0.4386 0.4386 1.1222 1.1222 1.2026 1.2026 1.3608 1.3608 2.2164 2.2164 2.5117 2.5117 2.9299 2.9299 3.2340 3.2340 3.2876 3.2876 3.3717 3.3717 3.5531 3.5531 4.0217 4.0217 4.6969 4.6969 5.0014 5.0014 5.1409 5.1409 5.2396 5.2396 5.3997 5.3997 5.4522 5.4522 5.4883 5.4883 5.6825 5.6825 5.9453 5.9453 6.1346 6.1346 6.2693 6.2693 6.4445 6.4445 9.6875 9.6875 10.3798 10.3798 10.6585 10.6585 11.7441 11.7441 12.6381 12.6381 12.7500 12.7500 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 0.9988 0.9988 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 = 0.3333 0.2442 0.1149 ( 4403 PWs) bands (ev): -13.9165 -13.9165 -13.9052 -13.9052 -11.5698 -11.5698 -11.3885 -11.3885 -10.6728 -10.6728 -10.4434 -10.4434 -3.2715 -3.2715 -3.0811 -3.0811 -0.1622 -0.1622 -0.1026 -0.1026 0.4849 0.4849 0.7348 0.7348 1.5047 1.5047 1.5224 1.5224 2.3010 2.3010 2.4455 2.4455 2.9935 2.9935 3.1640 3.1640 3.3091 3.3091 3.4832 3.4832 3.5002 3.5002 3.7451 3.7451 4.8058 4.8058 4.9720 4.9720 5.1486 5.1486 5.2013 5.2013 5.3472 5.3472 5.4029 5.4029 5.7027 5.7027 5.8267 5.8267 5.9348 5.9348 6.1201 6.1201 6.1883 6.1883 6.3026 6.3026 9.8571 9.8571 10.1897 10.1897 10.9306 10.9306 11.5566 11.5566 12.3223 12.3223 12.5212 12.5212 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 0.9865 0.9865 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 = 0.4444-0.0000-0.0000 ( 4394 PWs) bands (ev): -13.7010 -13.7010 -13.6739 -13.6739 -11.6285 -11.6285 -11.1328 -11.1328 -10.8147 -10.8147 -10.2477 -10.2477 -3.7955 -3.7955 -3.4380 -3.4380 0.2677 0.2677 0.4307 0.4307 0.8815 0.8815 0.9117 0.9117 1.0395 1.0395 1.5750 1.5750 1.9295 1.9295 2.0116 2.0116 2.4048 2.4048 2.7848 2.7848 2.9193 2.9193 3.2235 3.2235 3.7388 3.7388 4.2731 4.2731 4.4314 4.4314 4.5189 4.5189 5.1256 5.1256 5.1742 5.1742 5.3429 5.3429 5.5172 5.5172 5.5314 5.5314 5.6030 5.6030 6.0596 6.0596 6.0963 6.0963 6.3430 6.3430 6.6191 6.6191 9.6903 9.6903 10.0300 10.0300 11.0490 11.0490 11.5860 11.5860 12.0227 12.0227 12.2567 12.2567 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 0.7891 0.7891 0.0000 0.0000 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 = 0.4444-0.0000 0.1149 ( 4383 PWs) bands (ev): -13.6944 -13.6944 -13.6806 -13.6806 -11.5498 -11.5498 -11.3359 -11.3359 -10.5939 -10.5939 -10.3444 -10.3444 -3.7089 -3.7089 -3.5299 -3.5299 0.2917 0.2917 0.3786 0.3786 0.8544 0.8544 0.9171 0.9171 1.1105 1.1105 1.4286 1.4286 1.9397 1.9397 2.2578 2.2578 2.3157 2.3157 2.5750 2.5750 3.2254 3.2254 3.4105 3.4105 3.5818 3.5818 3.8690 3.8690 4.4781 4.4781 4.5728 4.5728 5.1687 5.1687 5.1916 5.1916 5.4827 5.4827 5.5097 5.5097 5.6928 5.6928 5.7478 5.7478 6.0086 6.0086 6.1162 6.1162 6.1829 6.1829 6.4545 6.4545 9.7031 9.7031 9.8457 9.8457 11.3276 11.3276 11.7867 11.7867 11.8513 11.8513 12.0657 12.0657 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 0.0010 0.0010 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 = 0.4444 0.1221-0.0000 ( 4399 PWs) bands (ev): -13.6957 -13.6957 -13.6726 -13.6726 -11.6151 -11.6151 -11.1353 -11.1353 -10.8026 -10.8026 -10.2563 -10.2563 -3.8686 -3.8686 -3.5187 -3.5187 0.1983 0.1983 0.3130 0.3130 0.8899 0.8899 0.9721 0.9721 0.9796 0.9796 1.5575 1.5575 1.9627 1.9627 2.3140 2.3140 2.3428 2.3428 2.8364 2.8364 3.0303 3.0303 3.2132 3.2132 3.5748 3.5748 4.0892 4.0892 4.4646 4.4646 4.9108 4.9108 5.1342 5.1342 5.2031 5.2031 5.3261 5.3261 5.5186 5.5186 5.5392 5.5392 5.6922 5.6922 6.0379 6.0379 6.1174 6.1174 6.3058 6.3058 6.5467 6.5467 9.7275 9.7275 10.5466 10.5466 10.8043 10.8043 11.1060 11.1060 12.1987 12.1987 12.3424 12.3424 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 0.9830 0.9830 0.0000 0.0000 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 = 0.4444 0.1221 0.1149 ( 4409 PWs) bands (ev): -13.6901 -13.6901 -13.6782 -13.6782 -11.5380 -11.5380 -11.3291 -11.3291 -10.5924 -10.5924 -10.3503 -10.3503 -3.7831 -3.7831 -3.6078 -3.6078 0.2108 0.2108 0.2735 0.2735 0.7987 0.7987 0.8561 0.8561 1.2281 1.2281 1.5374 1.5374 1.9938 1.9938 2.2314 2.2314 2.4533 2.4533 2.6581 2.6581 3.2430 3.2430 3.3815 3.3815 3.4794 3.4794 3.7903 3.7903 4.6203 4.6203 4.8054 4.8054 5.1712 5.1712 5.2033 5.2033 5.4613 5.4613 5.5161 5.5161 5.6596 5.6596 5.8083 5.8083 5.9839 5.9839 6.1245 6.1245 6.1719 6.1719 6.3992 6.3992 9.8017 9.8017 10.1152 10.1152 11.1898 11.1898 11.4746 11.4746 11.8708 11.8708 12.0335 12.0335 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 0.0568 0.0568 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 = 0.4444 0.2442-0.0000 ( 4406 PWs) bands (ev): -13.6861 -13.6861 -13.6713 -13.6713 -11.5926 -11.5926 -11.1402 -11.1402 -10.7821 -10.7821 -10.2710 -10.2710 -3.9777 -3.9777 -3.6459 -3.6459 0.0597 0.0597 0.0899 0.0899 0.9709 0.9709 1.0333 1.0333 1.0773 1.0773 1.5672 1.5672 1.8644 1.8644 2.2818 2.2818 2.8200 2.8200 2.9322 2.9322 3.1168 3.1168 3.2296 3.2296 3.2652 3.2652 3.8545 3.8545 4.8735 4.8735 5.1129 5.1129 5.1627 5.1627 5.2781 5.2781 5.3565 5.3565 5.5054 5.5054 5.5681 5.5681 5.8014 5.8014 5.9404 5.9404 6.1845 6.1845 6.2457 6.2457 6.3894 6.3894 9.9655 9.9655 10.3457 10.3457 10.6634 10.6634 11.7806 11.7806 12.0766 12.0766 12.4503 12.4503 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 0.9998 0.9998 0.1099 0.1099 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 = 0.4444 0.2442 0.1149 ( 4414 PWs) bands (ev): -13.6826 -13.6826 -13.6747 -13.6747 -11.5182 -11.5182 -11.3184 -11.3184 -10.5896 -10.5896 -10.3605 -10.3605 -3.8952 -3.8952 -3.7287 -3.7287 0.0502 0.0502 0.0708 0.0708 0.8162 0.8162 0.9013 0.9013 1.3687 1.3687 1.5804 1.5804 2.0024 2.0024 2.2067 2.2067 2.8134 2.8134 2.8667 2.8667 3.1564 3.1564 3.2190 3.2190 3.3831 3.3831 3.7171 3.7171 4.9261 4.9261 5.0556 5.0556 5.1701 5.1701 5.2268 5.2268 5.4549 5.4549 5.5356 5.5356 5.6564 5.6564 5.8375 5.8375 5.9717 5.9717 6.1191 6.1191 6.1661 6.1661 6.2685 6.2685 10.0979 10.0979 10.3990 10.3990 10.6870 10.6870 11.4617 11.4617 12.0266 12.0266 12.3133 12.3133 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 0.9989 0.9989 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 6.3610 ev ! total energy = -463.07369382 Ry Harris-Foulkes estimate = -463.07369382 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -158.45883555 Ry hartree contribution = 136.91093732 Ry xc contribution = -146.74513987 Ry ewald contribution = -294.78005245 Ry smearing contrib. (-TS) = -0.00060327 Ry convergence has been achieved in 21 iterations Writing output data file CuGeO3.save init_run : 7.65s CPU 19.53s WALL ( 1 calls) electrons : 268.55s CPU 272.00s WALL ( 1 calls) Called by init_run: wfcinit : 4.16s CPU 5.77s WALL ( 1 calls) potinit : 0.48s CPU 1.80s WALL ( 1 calls) Called by electrons: c_bands : 233.38s CPU 234.97s WALL ( 21 calls) sum_band : 29.96s CPU 30.48s WALL ( 21 calls) v_of_rho : 0.49s CPU 1.25s WALL ( 22 calls) v_h : 0.02s CPU 0.02s WALL ( 22 calls) v_xc : 0.46s CPU 0.83s WALL ( 22 calls) newd : 4.50s CPU 4.74s WALL ( 22 calls) mix_rho : 0.43s CPU 1.16s WALL ( 21 calls) Called by c_bands: init_us_2 : 0.32s CPU 0.49s WALL ( 1290 calls) cegterg : 225.35s CPU 226.71s WALL ( 630 calls) Called by sum_band: sum_band:bec : 3.31s CPU 3.48s WALL ( 630 calls) addusdens : 1.57s CPU 1.57s WALL ( 21 calls) Called by *egterg: h_psi : 104.17s CPU 106.55s WALL ( 2076 calls) s_psi : 12.72s CPU 12.74s WALL ( 2076 calls) g_psi : 0.17s CPU 0.22s WALL ( 1416 calls) cdiaghg : 63.35s CPU 63.10s WALL ( 2046 calls) cegterg:over : 20.55s CPU 20.25s WALL ( 1416 calls) cegterg:upda : 3.37s CPU 3.73s WALL ( 1416 calls) cegterg:last : 2.13s CPU 2.29s WALL ( 630 calls) Called by h_psi: h_psi:vloc : 76.31s CPU 77.65s WALL ( 2076 calls) h_psi:vnl : 27.70s CPU 28.62s WALL ( 2076 calls) add_vuspsi : 9.59s CPU 10.25s WALL ( 2076 calls) General routines calbec : 25.35s CPU 25.52s WALL ( 2706 calls) fft : 0.91s CPU 1.83s WALL ( 666 calls) ffts : 0.50s CPU 0.59s WALL ( 172 calls) fftw : 88.42s CPU 89.41s WALL ( 578840 calls) interpolate : 0.57s CPU 0.69s WALL ( 172 calls) Parallel routines fft_scatter : 59.76s CPU 59.60s WALL ( 579678 calls) PWSCF : 4m48.09s CPU 5m32.04s WALL This run was terminated on: 0:20:23 22Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=