Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:44:31 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 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 35 21 6 2199 967 156 Max 36 22 7 2212 985 163 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 = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 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: /users/gautes/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: /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. # 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 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 and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] 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 0.31 Mb ( 258, 80) NL pseudopotentials 0.35 Mb ( 129, 180) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.02 Mb ( 2208) G-vector shells 0.01 Mb ( 1122) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.26 Mb ( 258, 320) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.44 Mb ( 180, 2, 80) Arrays for rho mixing 0.63 Mb ( 5184, 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 3.7 secs per-process dynamical memory: 34.2 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 total cpu time spent up to now is 7.7 secs total energy = -460.86825546 Ry Harris-Foulkes estimate = -463.66115694 Ry estimated scf accuracy < 3.52027234 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.33E-03, avg # of iterations = 4.1 total cpu time spent up to now is 14.8 secs total energy = -460.83096686 Ry Harris-Foulkes estimate = -466.43257809 Ry estimated scf accuracy < 15.46416541 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.33E-03, avg # of iterations = 3.6 total cpu time spent up to now is 20.8 secs total energy = -462.88401870 Ry Harris-Foulkes estimate = -463.22926881 Ry estimated scf accuracy < 1.03264928 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-03, avg # of iterations = 1.1 total cpu time spent up to now is 24.1 secs total energy = -462.99583211 Ry Harris-Foulkes estimate = -463.05109453 Ry estimated scf accuracy < 0.20454193 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.10E-04, avg # of iterations = 4.0 total cpu time spent up to now is 30.0 secs total energy = -463.04106882 Ry Harris-Foulkes estimate = -463.10314625 Ry estimated scf accuracy < 0.28656934 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.10E-04, avg # of iterations = 2.0 total cpu time spent up to now is 33.7 secs total energy = -463.06396450 Ry Harris-Foulkes estimate = -463.07957915 Ry estimated scf accuracy < 0.07071482 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-04, avg # of iterations = 1.8 total cpu time spent up to now is 37.2 secs total energy = -463.07242705 Ry Harris-Foulkes estimate = -463.07311875 Ry estimated scf accuracy < 0.00334531 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.07E-06, avg # of iterations = 4.6 total cpu time spent up to now is 44.2 secs total energy = -463.07356092 Ry Harris-Foulkes estimate = -463.07400420 Ry estimated scf accuracy < 0.00156618 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-06, avg # of iterations = 1.8 total cpu time spent up to now is 47.8 secs total energy = -463.07351984 Ry Harris-Foulkes estimate = -463.07398772 Ry estimated scf accuracy < 0.00411646 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-06, avg # of iterations = 1.0 total cpu time spent up to now is 51.0 secs total energy = -463.07366988 Ry Harris-Foulkes estimate = -463.07374697 Ry estimated scf accuracy < 0.00039225 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.94E-07, avg # of iterations = 1.1 total cpu time spent up to now is 54.3 secs total energy = -463.07367485 Ry Harris-Foulkes estimate = -463.07369659 Ry estimated scf accuracy < 0.00016589 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-07, avg # of iterations = 3.1 total cpu time spent up to now is 58.6 secs total energy = -463.07369966 Ry Harris-Foulkes estimate = -463.07370190 Ry estimated scf accuracy < 0.00003646 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.52E-08, avg # of iterations = 1.3 total cpu time spent up to now is 61.9 secs total energy = -463.07368941 Ry Harris-Foulkes estimate = -463.07370034 Ry estimated scf accuracy < 0.00003023 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.58E-08, avg # of iterations = 3.1 total cpu time spent up to now is 66.0 secs total energy = -463.07369281 Ry Harris-Foulkes estimate = -463.07369396 Ry estimated scf accuracy < 0.00000504 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.64E-09, avg # of iterations = 3.5 total cpu time spent up to now is 71.0 secs total energy = -463.07369403 Ry Harris-Foulkes estimate = -463.07369427 Ry estimated scf accuracy < 0.00000183 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.77E-09, avg # of iterations = 1.5 total cpu time spent up to now is 74.4 secs total energy = -463.07369369 Ry Harris-Foulkes estimate = -463.07369408 Ry estimated scf accuracy < 0.00000132 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-09, avg # of iterations = 3.0 total cpu time spent up to now is 78.9 secs total energy = -463.07369382 Ry Harris-Foulkes estimate = -463.07369393 Ry estimated scf accuracy < 0.00000052 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.91E-10, avg # of iterations = 1.7 total cpu time spent up to now is 82.3 secs total energy = -463.07369380 Ry Harris-Foulkes estimate = -463.07369384 Ry estimated scf accuracy < 0.00000023 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-10, avg # of iterations = 2.8 total cpu time spent up to now is 86.3 secs total energy = -463.07369382 Ry Harris-Foulkes estimate = -463.07369382 Ry estimated scf accuracy < 0.00000006 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.70E-11, avg # of iterations = 2.6 total cpu time spent up to now is 90.2 secs total energy = -463.07369381 Ry Harris-Foulkes estimate = -463.07369382 Ry estimated scf accuracy < 0.00000003 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.11E-11, avg # of iterations = 3.2 total cpu time spent up to now is 94.8 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 -11.3286 -11.3286 -11.2360 -11.2360 -10.5159 -10.5159 -1.8506 -1.8506 -1.8013 -1.8013 0.2519 0.2519 0.4412 0.4412 0.7443 0.7443 0.7465 0.7465 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 4.1102 4.1102 4.5385 4.5385 4.7599 4.7599 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 5.9587 5.9587 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 13.0089 13.0089 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 1.5542 1.5542 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 4.6893 4.6893 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 13.0658 13.0658 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 0.7685 0.7685 1.5582 1.5582 1.5977 1.5977 1.9653 1.9653 2.8061 2.8061 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 5.1830 5.1830 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 0.7621 0.7621 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 4.7046 4.7046 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 0.7946 0.7946 1.1622 1.1622 1.9951 1.9951 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 12.5593 12.5593 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 0.2643 0.2643 0.0000 0.0000 0.0000 0.0000 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 0.1643 0.1643 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 4.7333 4.7333 4.8222 4.8222 5.1411 5.1411 5.2402 5.2402 5.2693 5.2693 5.3537 5.3537 5.5621 5.5621 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 -14.4766 -14.4766 -11.7594 -11.7594 -11.2999 -11.2999 -11.1881 -11.1881 -10.4848 -10.4848 -1.8599 -1.8599 -1.7988 -1.7988 0.1828 0.1828 0.2852 0.2852 0.3613 0.3613 0.5142 0.5142 1.3926 1.3926 1.5155 1.5155 2.0084 2.0084 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 11.8570 11.8570 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 0.4267 0.4267 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 13.1165 13.1165 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 0.1848 0.1848 0.0000 0.0000 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 -0.1526 -0.1526 0.1929 0.1929 0.3034 0.3034 0.5981 0.5981 1.5696 1.5696 1.6566 1.6566 2.0250 2.0250 2.7270 2.7270 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 5.0589 5.0589 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 0.6838 0.6838 0.0000 0.0000 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 -10.6245 -10.6245 -1.8893 -1.8893 -1.7221 -1.7221 0.0590 0.0590 0.2136 0.2136 0.2766 0.2766 0.4368 0.4368 1.6436 1.6436 1.7534 1.7534 2.1205 2.1205 2.5777 2.5777 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 6.4733 6.4733 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 0.6248 0.6248 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 0.2011 0.2011 0.3314 0.3314 0.5480 0.5480 1.2540 1.2540 1.9411 1.9411 2.3641 2.3641 2.7149 2.7149 2.9431 2.9431 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 6.1403 6.1403 6.2710 6.2710 6.4337 6.4337 6.5647 6.5647 8.2423 8.2423 9.2014 9.2014 10.1426 10.1426 10.9133 10.9133 12.5014 12.5014 13.0010 13.0010 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 0.2128 0.2128 0.2528 0.2528 0.3182 0.3182 1.5513 1.5513 1.8944 1.8944 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 0.2040 0.2040 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 -11.0635 -11.0635 -10.4046 -10.4046 -2.3137 -2.3137 -1.9869 -1.9869 -0.5265 -0.5265 -0.2240 -0.2240 0.6611 0.6611 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 9.7130 9.7130 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 0.2943 0.2943 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 -10.5134 -10.5134 -2.2484 -2.2484 -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 3.7286 3.7286 3.8900 3.8900 4.0459 4.0459 4.7163 4.7163 4.8281 4.8281 5.0535 5.0535 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 12.8982 12.8982 13.0393 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 -1.9650 -1.9650 -0.4275 -0.4275 -0.1875 -0.1875 0.1934 0.1934 0.8427 0.8427 1.4887 1.4887 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 4.5184 4.5184 4.8528 4.8528 5.0794 5.0794 5.2148 5.2148 5.2880 5.2880 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 12.8363 12.8363 12.9769 12.9769 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): -14.2681 -14.2681 -14.2352 -14.2352 -11.6448 -11.6448 -11.4703 -11.4703 -10.7960 -10.7960 -10.5324 -10.5324 -2.3035 -2.3035 -2.0945 -2.0945 -0.3910 -0.3910 -0.2663 -0.2663 0.3618 0.3618 0.6745 0.6745 1.6147 1.6147 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 5.3698 5.3698 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 12.9551 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): -14.2415 -14.2415 -14.2096 -14.2096 -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 -0.1264 -0.1264 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 11.3777 11.3777 12.6793 12.6793 13.0214 13.0214 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 0.0928 0.0928 0.4725 0.4725 1.5776 1.5776 1.7831 1.7831 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 0.4960 0.4960 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 -11.1643 -11.1643 -10.9154 -10.9154 -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 10.5652 10.5652 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): -13.9501 -13.9501 -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 -0.1451 -0.1451 0.9387 0.9387 1.0019 1.0019 1.4946 1.4946 1.5491 1.5491 2.0250 2.0250 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 0.2496 0.2496 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 -2.8865 -2.8865 -0.2255 -0.2255 -0.0568 -0.0568 0.6524 0.6524 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 12.5374 12.5374 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): -13.9380 -13.9380 -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 -0.1157 -0.1157 0.7053 0.7053 0.9122 0.9122 1.4854 1.4854 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 5.6856 5.6856 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 0.5249 0.5249 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): -13.9202 -13.9202 -13.9019 -13.9019 -11.6355 -11.6355 -11.2232 -11.2232 -10.8620 -10.8620 -10.3536 -10.3536 -3.3623 -3.3623 -2.9831 -2.9831 -0.1624 -0.1624 -0.0695 -0.0695 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 -3.2714 -3.2714 -3.0810 -3.0810 -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 5.4028 5.4028 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 0.4308 0.4308 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 5.5313 5.5313 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 1.4287 1.4287 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 5.1915 5.1915 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 -13.6725 -13.6725 -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 0.8900 0.8900 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 9.7276 9.7276 10.5466 10.5466 10.8044 10.8044 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): -13.6900 -13.6900 -13.6782 -13.6782 -11.5380 -11.5380 -11.3291 -11.3291 -10.5924 -10.5924 -10.3503 -10.3503 -3.7831 -3.7831 -3.6077 -3.6077 0.2109 0.2109 0.2736 0.2736 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 3.7904 3.7904 4.6203 4.6203 4.8054 4.8054 5.1712 5.1712 5.2032 5.2032 5.4613 5.4613 5.5160 5.5160 5.6596 5.6596 5.8083 5.8083 5.9839 5.9839 6.1245 6.1245 6.1719 6.1719 6.3992 6.3992 9.8018 9.8018 10.1152 10.1152 11.1899 11.1899 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 1.0334 1.0334 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 0.1098 0.1098 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 -11.5181 -11.5181 -11.3183 -11.3183 -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 1.3688 1.3688 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 5.4548 5.4548 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 10.0980 10.0980 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 < 6.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -158.45888482 Ry hartree contribution = 136.91098575 Ry xc contribution = -146.74513903 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 : 1.68s CPU 1.88s WALL ( 1 calls) electrons : 88.84s CPU 91.22s WALL ( 1 calls) Called by init_run: wfcinit : 1.37s CPU 1.50s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 75.64s CPU 77.72s WALL ( 21 calls) sum_band : 11.90s CPU 12.09s WALL ( 21 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 22 calls) v_h : 0.00s CPU 0.01s WALL ( 22 calls) v_xc : 0.08s CPU 0.08s WALL ( 22 calls) newd : 1.12s CPU 1.15s WALL ( 22 calls) mix_rho : 0.06s CPU 0.06s WALL ( 21 calls) Called by c_bands: init_us_2 : 0.35s CPU 0.29s WALL ( 1290 calls) cegterg : 72.70s CPU 74.03s WALL ( 630 calls) Called by sum_band: sum_band:bec : 2.02s CPU 1.98s WALL ( 630 calls) addusdens : 0.80s CPU 0.81s WALL ( 21 calls) Called by *egterg: h_psi : 40.73s CPU 41.55s WALL ( 2273 calls) s_psi : 3.17s CPU 3.32s WALL ( 2273 calls) g_psi : 0.09s CPU 0.11s WALL ( 1613 calls) cdiaghg : 21.00s CPU 21.35s WALL ( 2243 calls) cegterg:over : 3.04s CPU 3.03s WALL ( 1613 calls) cegterg:upda : 2.14s CPU 2.18s WALL ( 1613 calls) cegterg:last : 1.02s CPU 0.98s WALL ( 630 calls) cdiaghg:chol : 1.22s CPU 1.24s WALL ( 2243 calls) cdiaghg:inve : 0.79s CPU 0.83s WALL ( 2243 calls) cdiaghg:para : 1.48s CPU 1.49s WALL ( 4486 calls) Called by h_psi: h_psi:vloc : 32.74s CPU 33.42s WALL ( 2273 calls) h_psi:vnl : 7.79s CPU 7.93s WALL ( 2273 calls) add_vuspsi : 4.01s CPU 3.98s WALL ( 2273 calls) General routines calbec : 5.26s CPU 5.49s WALL ( 2903 calls) fft : 0.16s CPU 0.17s WALL ( 666 calls) ffts : 0.02s CPU 0.02s WALL ( 172 calls) fftw : 36.82s CPU 37.61s WALL ( 591144 calls) interpolate : 0.07s CPU 0.07s WALL ( 172 calls) Parallel routines fft_scatter : 16.26s CPU 16.79s WALL ( 591982 calls) PWSCF : 1m34.13s CPU 1m38.22s WALL This run was terminated on: 17:46:10 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=