Program PWSCF v.5.1.1 starts on 3Jun2016 at 17:19: 9 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 192 processors R & G space division: proc/nbgrp/npool/nimage = 192 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 Subspace diagonalization in iterative solution of the eigenvalue problem: scalapack distributed-memory algorithm (size of sub-group: 9* 9 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 15 15 4 645 645 92 Max 16 16 5 658 658 101 Sum 3055 3055 847 125311 125311 18367 Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found bravais-lattice index = 14 lattice parameter (alat) = 10.3894 a.u. unit-cell volume = 890.3950 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 411.0000 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)= 10.389392 celldm(2)= 1.000000 celldm(3)= 0.916907 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500151 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500151 0.865938 0.000000 ) a(3) = ( 0.000000 0.000000 0.916907 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577583 -0.000000 ) b(2) = ( 0.000000 1.154817 -0.000000 ) b(3) = ( 0.000000 0.000000 1.090623 ) 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 Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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 N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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 atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Li 3.00 6.94100 Li( 1.00) N 5.00 14.00670 N( 1.00) 2 Sym. Ops. (no inversion) found ( 1 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 ) ( -0.4584536 ) double point group C_2 (2) there are 4 classes and 2 irreducible representations the character table: E -E C2 -C2 G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E C2 -C2 G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 C2 2 -E -1 -C2 -2 Cartesian axes number of k points= 39 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2181246), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4362492), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309634 -0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2309634 0.2181246), wk = 0.0320000 k( 6) = ( 0.0000000 0.2309634 0.4362492), wk = 0.0320000 k( 7) = ( 0.0000000 0.4619267 -0.0000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.4619267 0.2181246), wk = 0.0320000 k( 9) = ( 0.0000000 0.4619267 0.4362492), wk = 0.0320000 k( 10) = ( 0.2000000 0.1155165 -0.0000000), wk = 0.0160000 k( 11) = ( 0.2000000 0.1155165 0.2181246), wk = 0.0320000 k( 12) = ( 0.2000000 0.1155165 0.4362492), wk = 0.0320000 k( 13) = ( 0.2000000 0.3464799 -0.0000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.3464799 0.2181246), wk = 0.0320000 k( 15) = ( 0.2000000 0.3464799 0.4362492), wk = 0.0320000 k( 16) = ( 0.2000000 0.5774433 -0.0000000), wk = 0.0160000 k( 17) = ( 0.2000000 0.5774433 0.2181246), wk = 0.0320000 k( 18) = ( 0.2000000 0.5774433 0.4362492), wk = 0.0320000 k( 19) = ( 0.2000000 -0.3464102 0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 -0.3464102 0.2181246), wk = 0.0320000 k( 21) = ( 0.2000000 -0.3464102 0.4362492), wk = 0.0320000 k( 22) = ( 0.2000000 -0.1154468 -0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.1154468 0.2181246), wk = 0.0320000 k( 24) = ( 0.2000000 -0.1154468 0.4362492), wk = 0.0320000 k( 25) = ( 0.4000000 0.2310331 -0.0000000), wk = 0.0160000 k( 26) = ( 0.4000000 0.2310331 0.2181246), wk = 0.0320000 k( 27) = ( 0.4000000 0.2310331 0.4362492), wk = 0.0320000 k( 28) = ( 0.4000000 0.4619964 -0.0000000), wk = 0.0160000 k( 29) = ( 0.4000000 0.4619964 0.2181246), wk = 0.0320000 k( 30) = ( 0.4000000 0.4619964 0.4362492), wk = 0.0320000 k( 31) = ( 0.4000000 0.6929598 -0.0000000), wk = 0.0160000 k( 32) = ( 0.4000000 0.6929598 0.2181246), wk = 0.0320000 k( 33) = ( 0.4000000 0.6929598 0.4362492), wk = 0.0320000 k( 34) = ( 0.4000000 -0.2308936 -0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.2308936 0.2181246), wk = 0.0320000 k( 36) = ( 0.4000000 -0.2308936 0.4362492), wk = 0.0320000 k( 37) = ( 0.4000000 0.0000697 -0.0000000), wk = 0.0160000 k( 38) = ( 0.4000000 0.0000697 0.2181246), wk = 0.0320000 k( 39) = ( 0.4000000 0.0000697 0.4362492), wk = 0.0320000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0320000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0320000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0320000 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0320000 k( 10) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0160000 k( 11) = ( 0.2000000 -0.0000000 0.2000000), wk = 0.0320000 k( 12) = ( 0.2000000 -0.0000000 0.4000000), wk = 0.0320000 k( 13) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0320000 k( 15) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0320000 k( 16) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0160000 k( 17) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0320000 k( 18) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0320000 k( 19) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 -0.4000000 0.2000000), wk = 0.0320000 k( 21) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0320000 k( 22) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0320000 k( 24) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0320000 k( 25) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0160000 k( 26) = ( 0.4000000 -0.0000000 0.2000000), wk = 0.0320000 k( 27) = ( 0.4000000 -0.0000000 0.4000000), wk = 0.0320000 k( 28) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0160000 k( 29) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0320000 k( 30) = ( 0.4000000 0.2000000 0.4000000), wk = 0.0320000 k( 31) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0160000 k( 32) = ( 0.4000000 0.4000000 0.2000000), wk = 0.0320000 k( 33) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0320000 k( 34) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0320000 k( 36) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0320000 k( 37) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0160000 k( 38) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0320000 k( 39) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0320000 Dense grid: 125311 G-vectors FFT dimensions: ( 72, 72, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 164, 62) NL pseudopotentials 0.21 Mb ( 82, 168) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 658) G-vector shells 0.00 Mb ( 329) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.62 Mb ( 164, 248) Each subspace H/S matrix 0.01 Mb ( 27, 27) Each matrix 0.32 Mb ( 168, 2, 62) Arrays for rho mixing 0.63 Mb ( 5184, 8) Initial potential from superposition of free atoms starting charge 51.98794, renormalised to 52.00000 Starting wfc are 100 randomized atomic wfcs total cpu time spent up to now is 54.3 secs per-process dynamical memory: 25.3 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 total cpu time spent up to now is 83.8 secs total energy = -198.99757301 Ry Harris-Foulkes estimate = -200.70436990 Ry estimated scf accuracy < 4.00687029 Ry iteration # 2 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.71E-03, avg # of iterations = 2.0 total cpu time spent up to now is 107.7 secs total energy = -199.64529953 Ry Harris-Foulkes estimate = -199.68974619 Ry estimated scf accuracy < 0.17150290 Ry iteration # 3 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.30E-04, avg # of iterations = 4.0 total cpu time spent up to now is 134.0 secs total energy = -199.66184401 Ry Harris-Foulkes estimate = -199.67006082 Ry estimated scf accuracy < 0.05240756 Ry iteration # 4 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 1.2 total cpu time spent up to now is 153.4 secs total energy = -199.66187978 Ry Harris-Foulkes estimate = -199.66443697 Ry estimated scf accuracy < 0.01929025 Ry iteration # 5 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.71E-05, avg # of iterations = 1.6 total cpu time spent up to now is 173.2 secs total energy = -199.66250296 Ry Harris-Foulkes estimate = -199.66283743 Ry estimated scf accuracy < 0.00115713 Ry iteration # 6 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.23E-06, avg # of iterations = 6.2 total cpu time spent up to now is 204.7 secs total energy = -199.66270453 Ry Harris-Foulkes estimate = -199.66283153 Ry estimated scf accuracy < 0.00037688 Ry iteration # 7 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.25E-07, avg # of iterations = 2.0 total cpu time spent up to now is 226.5 secs total energy = -199.66275980 Ry Harris-Foulkes estimate = -199.66275957 Ry estimated scf accuracy < 0.00000618 Ry iteration # 8 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.19E-08, avg # of iterations = 2.9 total cpu time spent up to now is 254.0 secs total energy = -199.66276176 Ry Harris-Foulkes estimate = -199.66276266 Ry estimated scf accuracy < 0.00000239 Ry iteration # 9 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.59E-09, avg # of iterations = 2.4 total cpu time spent up to now is 279.8 secs total energy = -199.66276223 Ry Harris-Foulkes estimate = -199.66276260 Ry estimated scf accuracy < 0.00000095 Ry iteration # 10 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.84E-09, avg # of iterations = 3.0 total cpu time spent up to now is 312.4 secs total energy = -199.66276246 Ry Harris-Foulkes estimate = -199.66276266 Ry estimated scf accuracy < 0.00000052 Ry iteration # 11 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.96E-10, avg # of iterations = 2.0 total cpu time spent up to now is 334.9 secs total energy = -199.66276256 Ry Harris-Foulkes estimate = -199.66276256 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.29E-11, avg # of iterations = 2.4 total cpu time spent up to now is 359.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15643 PWs) bands (ev): -35.1859 -35.1859 -35.1770 -35.1770 -10.0282 -10.0282 -7.6516 -7.6516 -7.5743 -7.5743 -7.5148 -7.5148 -6.2631 -6.2631 -5.8947 -5.8947 -1.6679 -1.6679 -1.0319 -1.0319 -0.7459 -0.7459 0.6300 0.6300 0.8922 0.8922 2.1850 2.1850 2.4320 2.4320 2.5529 2.5529 3.0804 3.0804 3.2867 3.2867 3.5486 3.5486 3.6438 3.6438 5.1086 5.1086 5.4502 5.4502 5.5984 5.5984 6.1648 6.1648 6.5272 6.5272 7.0327 7.0327 8.5455 8.5455 9.6428 9.6428 10.7018 10.7018 10.9104 10.9104 12.1082 12.1082 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 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 0.2181 ( 15721 PWs) bands (ev): -35.1850 -35.1850 -35.1779 -35.1779 -9.8661 -9.8661 -7.9130 -7.9130 -7.6137 -7.6137 -7.5497 -7.5497 -6.1850 -6.1850 -5.9165 -5.9165 -1.3858 -1.3858 -1.1864 -1.1864 -1.1669 -1.1669 0.7819 0.7819 1.1237 1.1237 1.9438 1.9438 2.8020 2.8020 2.8403 2.8403 3.0087 3.0087 3.2077 3.2077 3.2480 3.2480 4.2495 4.2495 5.2068 5.2068 5.5894 5.5894 5.6795 5.6795 6.0480 6.0480 6.4229 6.4229 6.4885 6.4885 9.1262 9.1262 9.6978 9.6978 11.1785 11.1785 11.2259 11.2259 11.8334 11.8334 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 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 0.4362 ( 15730 PWs) bands (ev): -35.1828 -35.1828 -35.1801 -35.1801 -9.3969 -9.3969 -8.6864 -8.6864 -7.5421 -7.5421 -7.5166 -7.5166 -6.0718 -6.0718 -5.9786 -5.9786 -1.7981 -1.7981 -1.7306 -1.7306 -0.1021 -0.1021 0.8362 0.8362 1.4793 1.4793 1.6633 1.6633 2.1084 2.1084 2.4091 2.4091 3.4544 3.4544 3.9395 3.9395 3.9595 3.9595 4.2148 4.2148 5.4600 5.4600 5.5449 5.5449 5.7625 5.7625 5.8139 5.8139 6.3748 6.3748 6.5268 6.5268 9.7295 9.7295 9.8169 9.8169 10.8668 10.8668 11.0204 11.0204 12.3179 12.3179 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2310-0.0000 ( 15717 PWs) bands (ev): -35.1858 -35.1858 -35.1771 -35.1771 -9.8844 -9.8836 -8.1640 -8.1563 -7.4524 -7.4451 -7.3250 -7.3108 -6.3625 -6.3591 -5.9027 -5.8991 -1.5940 -1.5910 -1.2628 -1.2598 -0.4171 -0.4163 0.7749 0.7945 1.2309 1.2579 1.6465 1.6683 2.2236 2.2387 2.7973 2.8199 3.1584 3.1820 3.3315 3.3573 3.9595 3.9624 4.0810 4.0873 4.7231 4.7238 5.1335 5.1400 5.4564 5.4682 5.8469 5.8501 6.3326 6.3358 6.9607 6.9654 9.1686 9.1702 10.0072 10.0139 10.9871 10.9961 11.1868 11.1911 11.6219 11.6237 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2310 0.2181 ( 15706 PWs) bands (ev): -35.1850 -35.1850 -35.1779 -35.1779 -9.7247 -9.7242 -8.0726 -8.0662 -7.8239 -7.8189 -7.3750 -7.3631 -6.2959 -6.2928 -5.9455 -5.9425 -1.5778 -1.5735 -1.1763 -1.1714 -0.7884 -0.7863 0.9084 0.9237 1.3169 1.3283 1.8457 1.8600 2.3286 2.3444 3.0469 3.0594 3.3631 3.3715 3.4430 3.4537 3.8170 3.8297 4.1758 4.1871 4.8074 4.8108 5.1627 5.1704 5.3764 5.3875 5.8298 5.8340 6.3076 6.3109 6.6524 6.6535 9.5242 9.5291 10.0795 10.0852 11.0035 11.0163 11.2549 11.2659 11.6134 11.6338 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2310 0.4362 ( 15692 PWs) bands (ev): -35.1828 -35.1828 -35.1801 -35.1801 -9.2640 -9.2635 -8.5726 -8.5703 -7.8224 -7.8202 -7.5502 -7.5447 -6.1794 -6.1771 -6.0522 -6.0502 -1.7782 -1.7762 -1.5181 -1.5145 -0.2196 -0.2121 0.5560 0.5652 1.6994 1.7228 2.1492 2.1556 2.5892 2.6039 2.7386 2.7510 3.5862 3.6129 3.7489 3.7666 4.0815 4.0891 4.2718 4.2877 4.9635 4.9721 5.1438 5.1559 5.4146 5.4261 5.6051 5.6072 6.3391 6.3431 6.4719 6.4767 10.0339 10.0412 10.2233 10.2292 10.5631 10.5676 10.8642 10.8697 12.0734 12.1113 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 15751 PWs) bands (ev): -35.1857 -35.1857 -35.1772 -35.1772 -9.4856 -9.4837 -8.8135 -8.8094 -7.3333 -7.3241 -7.2479 -7.2368 -6.4866 -6.4844 -5.9613 -5.9587 -1.5659 -1.5637 -1.2415 -1.2366 0.2207 0.2222 0.7689 0.7825 1.2518 1.2768 1.2863 1.3087 2.3715 2.3913 2.6519 2.6546 3.3461 3.3750 3.4567 3.4603 4.3651 4.3747 4.4976 4.5062 4.7076 4.7114 4.9174 4.9290 5.0902 5.0971 5.6241 5.6277 6.3077 6.3094 6.7495 6.7530 9.8988 9.9034 10.1490 10.1618 10.6084 10.6174 10.8758 10.8824 11.6816 11.6952 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.2181 ( 15719 PWs) bands (ev): -35.1849 -35.1849 -35.1780 -35.1780 -9.3343 -9.3330 -8.6835 -8.6803 -7.6226 -7.6143 -7.4048 -7.3940 -6.4551 -6.4515 -6.0309 -6.0289 -1.6292 -1.6263 -1.1232 -1.1163 -0.1416 -0.1392 0.7167 0.7250 1.3544 1.3801 1.7771 1.8130 2.6224 2.6489 3.0263 3.0285 3.4672 3.4942 3.7548 3.7647 4.2954 4.3169 4.4053 4.4215 4.6548 4.6698 4.7673 4.7790 5.0072 5.0167 5.4706 5.4722 6.3258 6.3275 6.6837 6.6845 9.8686 9.8759 10.1251 10.1389 10.4193 10.4302 10.8272 10.8415 11.7960 11.8447 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.4362 ( 15697 PWs) bands (ev): -35.1827 -35.1827 -35.1801 -35.1801 -8.9031 -8.9023 -8.3628 -8.3609 -8.2181 -8.2153 -7.8215 -7.8164 -6.3412 -6.3385 -6.1800 -6.1784 -1.5727 -1.5717 -1.2153 -1.2118 -0.3009 -0.2923 0.1487 0.1613 2.2658 2.2964 2.8026 2.8280 3.1162 3.1301 3.2626 3.2886 3.5808 3.5971 3.7530 3.7706 4.1671 4.1825 4.2481 4.2619 4.5616 4.5681 4.7246 4.7410 5.0642 5.0719 5.1823 5.1893 6.1983 6.1997 6.4302 6.4326 9.7325 9.7402 10.1878 10.1970 10.5258 10.5309 10.7776 10.7803 11.6826 11.7127 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1155-0.0000 ( 15717 PWs) bands (ev): -35.1858 -35.1858 -35.1771 -35.1771 -9.8844 -9.8836 -8.1640 -8.1563 -7.4524 -7.4451 -7.3250 -7.3108 -6.3625 -6.3591 -5.9027 -5.8991 -1.5940 -1.5910 -1.2628 -1.2598 -0.4171 -0.4163 0.7750 0.7945 1.2309 1.2579 1.6465 1.6683 2.2236 2.2387 2.7973 2.8199 3.1584 3.1820 3.3315 3.3573 3.9595 3.9624 4.0809 4.0873 4.7231 4.7238 5.1335 5.1400 5.4564 5.4682 5.8469 5.8501 6.3326 6.3358 6.9607 6.9654 9.1686 9.1702 10.0072 10.0139 10.9871 10.9961 11.1868 11.1911 11.6219 11.6237 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1155 0.2181 ( 15706 PWs) bands (ev): -35.1850 -35.1850 -35.1779 -35.1779 -9.7247 -9.7242 -8.0726 -8.0662 -7.8239 -7.8189 -7.3750 -7.3631 -6.2959 -6.2928 -5.9455 -5.9425 -1.5778 -1.5735 -1.1763 -1.1714 -0.7884 -0.7863 0.9084 0.9237 1.3169 1.3283 1.8457 1.8600 2.3286 2.3445 3.0469 3.0594 3.3631 3.3715 3.4430 3.4537 3.8170 3.8297 4.1758 4.1871 4.8074 4.8108 5.1627 5.1704 5.3764 5.3875 5.8298 5.8340 6.3076 6.3109 6.6524 6.6535 9.5242 9.5291 10.0795 10.0852 11.0035 11.0163 11.2549 11.2659 11.6134 11.6338 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1155 0.4362 ( 15692 PWs) bands (ev): -35.1828 -35.1828 -35.1801 -35.1801 -9.2640 -9.2635 -8.5726 -8.5703 -7.8224 -7.8202 -7.5502 -7.5447 -6.1794 -6.1771 -6.0522 -6.0502 -1.7782 -1.7762 -1.5181 -1.5145 -0.2196 -0.2121 0.5560 0.5652 1.6994 1.7228 2.1492 2.1556 2.5892 2.6039 2.7386 2.7510 3.5862 3.6129 3.7489 3.7666 4.0815 4.0891 4.2718 4.2877 4.9635 4.9721 5.1438 5.1559 5.4146 5.4261 5.6051 5.6072 6.3391 6.3431 6.4719 6.4767 10.0339 10.0412 10.2233 10.2292 10.5631 10.5676 10.8642 10.8697 12.0734 12.1113 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3465-0.0000 ( 15709 PWs) bands (ev): -35.1857 -35.1857 -35.1772 -35.1772 -9.5802 -9.5785 -8.6965 -8.6917 -7.3734 -7.3608 -7.1867 -7.1711 -6.5840 -6.5839 -5.8526 -5.8499 -1.5626 -1.5606 -1.2670 -1.2610 0.1025 0.1042 0.7467 0.7766 1.1104 1.1556 1.4580 1.4685 2.3183 2.3374 2.5135 2.5363 3.4228 3.4293 3.8304 3.8510 4.2653 4.2788 4.3068 4.3154 4.7572 4.7679 4.7878 4.7968 4.9736 4.9860 5.8868 5.8870 6.2628 6.2642 6.7679 6.7726 9.7661 9.7703 10.2065 10.2104 10.6471 10.6627 10.8403 10.8499 11.5450 11.5502 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3465 0.2181 ( 15727 PWs) bands (ev): -35.1849 -35.1849 -35.1780 -35.1780 -9.4271 -9.4260 -8.5693 -8.5656 -7.6826 -7.6734 -7.3459 -7.3336 -6.5149 -6.5146 -5.9265 -5.9242 -1.6923 -1.6898 -0.9782 -0.9778 -0.3549 -0.3533 0.7838 0.7848 1.2350 1.2668 1.7886 1.8309 2.4847 2.5015 2.9686 2.9781 3.8166 3.8230 3.8506 3.8676 4.1542 4.1669 4.2679 4.2792 4.6720 4.6808 4.7830 4.7916 4.8724 4.8878 5.7214 5.7216 6.2914 6.2938 6.6569 6.6584 9.8350 9.8409 10.3134 10.3149 10.3770 10.3779 10.7763 10.7829 11.8362 11.8383 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3465 0.4362 ( 15723 PWs) bands (ev): -35.1827 -35.1827 -35.1801 -35.1801 -8.9887 -8.9880 -8.3438 -8.3397 -8.2182 -8.2178 -7.7513 -7.7458 -6.3380 -6.3379 -6.1144 -6.1131 -1.6260 -1.6256 -1.1216 -1.1187 -0.4269 -0.4211 0.1763 0.1832 2.0295 2.0610 2.8804 2.8882 2.9849 2.9970 3.1531 3.1560 3.6074 3.6284 3.8997 3.9053 4.0658 4.0687 4.1424 4.1527 4.6435 4.6437 4.9763 4.9792 4.9953 5.0034 5.3456 5.3468 6.1740 6.1750 6.4715 6.4766 10.0351 10.0399 10.1390 10.1508 10.4583 10.4640 10.5898 10.5963 11.6802 11.6808 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 15730 PWs) bands (ev): -35.1857 -35.1857 -35.1772 -35.1772 -9.2688 -9.2669 -9.0179 -9.0152 -7.4152 -7.4033 -7.2442 -7.2318 -6.5440 -6.5396 -5.9077 -5.9052 -1.6378 -1.6367 -1.0089 -1.0065 0.5505 0.5640 0.6768 0.6920 0.9449 0.9686 1.1823 1.2144 1.9118 1.9388 3.1121 3.1380 3.3164 3.3208 3.8548 3.8686 4.1107 4.1188 4.4993 4.5134 4.6803 4.6910 4.9672 4.9760 5.4229 5.4393 5.6569 5.6632 6.3471 6.3484 6.7330 6.7351 9.8681 9.8794 10.1214 10.1285 10.2235 10.2417 10.3178 10.3265 11.7584 11.7612 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.2181 ( 15720 PWs) bands (ev): -35.1849 -35.1849 -35.1780 -35.1780 -9.1220 -9.1205 -8.8809 -8.8787 -7.5671 -7.5599 -7.4822 -7.4763 -6.5686 -6.5655 -6.0027 -6.0004 -1.5894 -1.5879 -0.9952 -0.9905 0.1324 0.1380 0.4403 0.4506 1.3620 1.3968 1.6105 1.6438 2.3843 2.4007 3.2627 3.2867 3.5479 3.5626 3.8500 3.8576 4.1885 4.1981 4.4307 4.4509 4.7637 4.7806 4.8664 4.8703 5.2616 5.2715 5.4949 5.4976 6.3327 6.3347 6.7289 6.7306 9.7127 9.7262 9.9166 9.9206 10.1265 10.1410 10.4610 10.4660 11.4625 11.4830 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.4362 ( 15723 PWs) bands (ev): -35.1827 -35.1827 -35.1801 -35.1801 -8.7064 -8.7057 -8.4996 -8.4991 -8.1029 -8.1004 -7.9644 -7.9612 -6.4669 -6.4650 -6.2301 -6.2285 -1.3226 -1.3188 -0.9307 -0.9233 -0.4473 -0.4412 -0.1834 -0.1728 2.4449 2.4709 2.7232 2.7445 2.9228 2.9382 3.5181 3.5262 3.6728 3.6899 3.8202 3.8384 4.0709 4.0875 4.3119 4.3325 4.6499 4.6584 4.9011 4.9094 5.0823 5.0961 5.2209 5.2309 6.1669 6.1690 6.4270 6.4308 9.6071 9.6158 10.0350 10.0471 10.1519 10.1639 10.5192 10.5299 11.3177 11.3379 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3464 0.0000 ( 15703 PWs) bands (ev): -35.1858 -35.1858 -35.1771 -35.1771 -9.6902 -9.6890 -8.3790 -8.3728 -7.5369 -7.5257 -7.3713 -7.3645 -6.3176 -6.3106 -5.9929 -5.9884 -1.6839 -1.6825 -1.0334 -1.0289 -0.2167 -0.2118 1.0560 1.0710 1.1316 1.1352 1.6462 1.6649 2.0669 2.0876 2.6825 2.6979 3.0738 3.0966 3.7633 3.7877 4.1599 4.1701 4.3895 4.3934 4.8103 4.8177 4.8471 4.8663 5.1796 5.1870 5.6441 5.6514 6.4286 6.4322 6.9171 6.9207 9.6486 9.6497 10.2629 10.2669 10.7223 10.7287 10.8637 10.8721 11.3677 11.3829 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3464 0.2181 ( 15729 PWs) bands (ev): -35.1850 -35.1850 -35.1779 -35.1779 -9.5331 -9.5323 -8.2753 -8.2702 -7.7151 -7.7101 -7.5396 -7.5307 -6.3619 -6.3555 -6.0643 -6.0599 -1.5052 -1.4998 -1.1749 -1.1678 -0.5219 -0.5195 0.9401 0.9510 1.5369 1.5580 1.9219 1.9414 2.3179 2.3471 2.8612 2.8795 3.2953 3.3230 3.8363 3.8534 4.0801 4.0945 4.3462 4.3570 4.7173 4.7271 4.8361 4.8453 5.1786 5.1896 5.6797 5.6807 6.3974 6.4007 6.7441 6.7467 9.7561 9.7607 10.2200 10.2309 10.4191 10.4392 10.7933 10.8084 11.5316 11.5513 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3464 0.4362 ( 15725 PWs) bands (ev): -35.1828 -35.1828 -35.1801 -35.1801 -9.0823 -9.0818 -8.4187 -8.4162 -7.9860 -7.9832 -7.6897 -7.6841 -6.3757 -6.3702 -6.2361 -6.2316 -1.4957 -1.4927 -1.2952 -1.2905 -0.3955 -0.3869 0.2736 0.2828 2.2419 2.2735 2.5430 2.5567 2.8212 2.8467 3.1922 3.2104 3.5632 3.5863 3.8043 3.8149 4.1658 4.1848 4.3547 4.3661 4.4832 4.4881 4.7269 4.7383 5.2851 5.2945 5.4769 5.4800 6.3008 6.3067 6.4158 6.4196 10.0340 10.0399 10.1410 10.1574 10.4910 10.4986 10.6039 10.6200 11.5577 11.5879 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1154-0.0000 ( 15717 PWs) bands (ev): -35.1859 -35.1859 -35.1771 -35.1771 -9.9189 -9.9184 -7.7625 -7.7582 -7.7417 -7.7393 -7.4647 -7.4628 -6.1861 -6.1797 -6.0158 -6.0108 -1.7144 -1.7129 -0.9982 -0.9977 -0.6379 -0.6347 0.9397 0.9410 1.1641 1.1834 1.8374 1.8639 2.3148 2.3398 2.5725 2.6041 2.8151 2.8294 3.5965 3.5980 3.8449 3.8583 4.2077 4.2191 4.5895 4.5904 5.1389 5.1411 5.5752 5.5808 5.7802 5.7832 6.4843 6.4865 7.0197 7.0223 9.0774 9.0783 10.0305 10.0368 10.8330 10.8485 11.3504 11.3580 11.6006 11.6112 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1154 0.2181 ( 15706 PWs) bands (ev): -35.1850 -35.1850 -35.1779 -35.1779 -9.7581 -9.7577 -7.8625 -7.8588 -7.7136 -7.7097 -7.6732 -7.6729 -6.1789 -6.1735 -6.0581 -6.0537 -1.4093 -1.4087 -1.3043 -1.3034 -0.9002 -0.8952 1.0011 1.0049 1.3496 1.3634 2.1587 2.1686 2.3871 2.3944 2.7403 2.7542 3.0577 3.0799 3.2843 3.2862 3.9891 4.0014 4.3216 4.3274 4.6670 4.6711 5.1446 5.1474 5.6639 5.6652 5.7250 5.7270 6.4544 6.4570 6.6575 6.6603 9.4547 9.4589 10.0555 10.0558 10.7886 10.8108 11.4577 11.4655 11.7379 11.7392 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1154 0.4362 ( 15691 PWs) bands (ev): -35.1828 -35.1828 -35.1801 -35.1801 -9.2937 -9.2936 -8.5965 -8.5955 -7.6254 -7.6228 -7.6127 -7.6114 -6.1858 -6.1822 -6.1452 -6.1417 -1.6635 -1.6628 -1.6336 -1.6327 -0.2093 -0.2043 0.6143 0.6164 1.8338 1.8393 2.1708 2.1782 2.4248 2.4360 2.5743 2.5853 3.6843 3.7051 3.8788 3.8877 3.9067 3.9145 4.2789 4.2847 4.8918 4.9033 5.1188 5.1324 5.5351 5.5394 5.7047 5.7075 6.4006 6.4080 6.4607 6.4685 10.0316 10.0373 10.1390 10.1486 10.5933 10.6143 10.8408 10.8425 12.2183 12.2410 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2310-0.0000 ( 15751 PWs) bands (ev): -35.1857 -35.1857 -35.1772 -35.1772 -9.4856 -9.4837 -8.8135 -8.8094 -7.3333 -7.3241 -7.2479 -7.2368 -6.4866 -6.4844 -5.9613 -5.9587 -1.5659 -1.5637 -1.2416 -1.2366 0.2207 0.2222 0.7689 0.7825 1.2518 1.2768 1.2863 1.3087 2.3715 2.3913 2.6519 2.6545 3.3461 3.3750 3.4567 3.4603 4.3651 4.3747 4.4976 4.5062 4.7076 4.7114 4.9174 4.9290 5.0902 5.0971 5.6241 5.6277 6.3077 6.3094 6.7496 6.7530 9.8988 9.9034 10.1490 10.1618 10.6084 10.6174 10.8758 10.8824 11.6816 11.6952 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2310 0.2181 ( 15719 PWs) bands (ev): -35.1849 -35.1849 -35.1780 -35.1780 -9.3343 -9.3330 -8.6835 -8.6803 -7.6226 -7.6143 -7.4048 -7.3940 -6.4551 -6.4515 -6.0309 -6.0289 -1.6292 -1.6263 -1.1232 -1.1163 -0.1416 -0.1392 0.7167 0.7250 1.3544 1.3801 1.7771 1.8130 2.6224 2.6489 3.0263 3.0285 3.4672 3.4942 3.7548 3.7647 4.2954 4.3169 4.4053 4.4215 4.6548 4.6698 4.7673 4.7790 5.0072 5.0167 5.4706 5.4722 6.3258 6.3275 6.6837 6.6845 9.8686 9.8759 10.1251 10.1389 10.4193 10.4302 10.8272 10.8415 11.7960 11.8447 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2310 0.4362 ( 15697 PWs) bands (ev): -35.1827 -35.1827 -35.1801 -35.1801 -8.9031 -8.9024 -8.3627 -8.3609 -8.2181 -8.2153 -7.8215 -7.8164 -6.3412 -6.3385 -6.1800 -6.1784 -1.5727 -1.5717 -1.2153 -1.2118 -0.3009 -0.2923 0.1487 0.1613 2.2658 2.2964 2.8026 2.8280 3.1162 3.1301 3.2626 3.2886 3.5808 3.5971 3.7530 3.7706 4.1671 4.1825 4.2481 4.2619 4.5616 4.5681 4.7246 4.7410 5.0642 5.0719 5.1823 5.1893 6.1983 6.1997 6.4302 6.4326 9.7325 9.7402 10.1878 10.1970 10.5258 10.5309 10.7776 10.7803 11.6826 11.7127 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4620-0.0000 ( 15730 PWs) bands (ev): -35.1857 -35.1857 -35.1772 -35.1772 -9.2688 -9.2669 -9.0179 -9.0151 -7.4152 -7.4033 -7.2441 -7.2318 -6.5440 -6.5396 -5.9077 -5.9052 -1.6378 -1.6367 -1.0089 -1.0065 0.5505 0.5640 0.6768 0.6920 0.9449 0.9686 1.1823 1.2144 1.9118 1.9388 3.1121 3.1380 3.3164 3.3208 3.8548 3.8686 4.1107 4.1188 4.4993 4.5134 4.6803 4.6910 4.9672 4.9760 5.4229 5.4393 5.6569 5.6632 6.3471 6.3484 6.7330 6.7351 9.8681 9.8794 10.1214 10.1285 10.2235 10.2417 10.3178 10.3265 11.7584 11.7612 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4620 0.2181 ( 15720 PWs) bands (ev): -35.1849 -35.1849 -35.1780 -35.1780 -9.1220 -9.1205 -8.8808 -8.8787 -7.5671 -7.5599 -7.4822 -7.4763 -6.5686 -6.5655 -6.0027 -6.0004 -1.5894 -1.5879 -0.9952 -0.9905 0.1324 0.1380 0.4403 0.4506 1.3620 1.3969 1.6105 1.6438 2.3843 2.4007 3.2627 3.2867 3.5479 3.5626 3.8500 3.8576 4.1885 4.1981 4.4307 4.4509 4.7637 4.7806 4.8664 4.8703 5.2616 5.2715 5.4949 5.4976 6.3327 6.3347 6.7289 6.7306 9.7127 9.7262 9.9166 9.9206 10.1265 10.1410 10.4610 10.4660 11.4625 11.4830 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4620 0.4362 ( 15723 PWs) bands (ev): -35.1827 -35.1827 -35.1801 -35.1801 -8.7064 -8.7057 -8.4996 -8.4991 -8.1029 -8.1004 -7.9643 -7.9612 -6.4669 -6.4650 -6.2301 -6.2285 -1.3226 -1.3188 -0.9307 -0.9233 -0.4473 -0.4412 -0.1834 -0.1728 2.4449 2.4709 2.7232 2.7445 2.9228 2.9382 3.5181 3.5262 3.6728 3.6899 3.8202 3.8384 4.0709 4.0875 4.3119 4.3325 4.6499 4.6584 4.9011 4.9094 5.0823 5.0961 5.2209 5.2309 6.1669 6.1690 6.4270 6.4308 9.6071 9.6158 10.0350 10.0471 10.1519 10.1639 10.5192 10.5299 11.3177 11.3379 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6930-0.0000 ( 15738 PWs) bands (ev): -35.1858 -35.1858 -35.1771 -35.1771 -9.5260 -9.5249 -8.5401 -8.5352 -7.6753 -7.6672 -7.3194 -7.3124 -6.3762 -6.3687 -5.9625 -5.9586 -1.6727 -1.6720 -0.8936 -0.8924 -0.0593 -0.0469 1.0209 1.0632 1.1452 1.1768 1.5120 1.5454 1.6927 1.6998 2.9233 2.9402 3.5773 3.5871 3.6306 3.6380 4.0370 4.0466 4.4655 4.4959 4.7039 4.7211 5.0632 5.0696 5.3631 5.3691 5.6047 5.6050 6.4302 6.4331 6.8865 6.8892 9.9109 9.9161 10.0428 10.0487 10.2709 10.2879 10.2915 10.3005 11.3683 11.3761 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6930 0.2181 ( 15721 PWs) bands (ev): -35.1849 -35.1849 -35.1779 -35.1779 -9.3710 -9.3702 -8.4271 -8.4231 -7.6770 -7.6695 -7.6216 -7.6164 -6.4652 -6.4604 -6.0764 -6.0734 -1.4195 -1.4181 -1.0864 -1.0842 -0.4134 -0.4131 0.9708 0.9781 1.6284 1.6680 1.7671 1.7984 2.0231 2.0468 3.0812 3.1008 3.5661 3.5734 3.8624 3.8628 3.9977 4.0067 4.3608 4.3638 4.7873 4.7979 5.0694 5.0737 5.4046 5.4134 5.4212 5.4276 6.3925 6.3951 6.8237 6.8241 9.7000 9.7043 9.8497 9.8529 10.1592 10.1645 10.4437 10.4501 11.2332 11.2375 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6930 0.4362 ( 15723 PWs) bands (ev): -35.1828 -35.1828 -35.1801 -35.1801 -8.9279 -8.9275 -8.2792 -8.2769 -8.1292 -8.1284 -7.8060 -7.8018 -6.5214 -6.5205 -6.3329 -6.3319 -1.1645 -1.1640 -0.9109 -0.9087 -0.7934 -0.7900 0.0621 0.0644 2.5532 2.5625 2.6250 2.6331 2.7521 2.7911 3.5376 3.5490 3.6923 3.6951 3.7484 3.7581 4.1460 4.1479 4.2913 4.3011 4.6526 4.6660 4.9661 4.9714 5.1528 5.1582 5.2439 5.2471 6.2246 6.2255 6.4040 6.4077 9.6756 9.6806 9.9879 9.9894 10.1795 10.1874 10.5714 10.5758 11.2509 11.2613 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2309-0.0000 ( 15753 PWs) bands (ev): -35.1858 -35.1858 -35.1771 -35.1771 -9.6912 -9.6907 -8.1161 -8.1137 -7.8652 -7.8642 -7.3739 -7.3724 -6.1724 -6.1698 -6.1021 -6.0979 -1.7023 -1.7014 -0.9315 -0.9310 -0.4226 -0.4203 1.2537 1.2578 1.3869 1.4060 1.7127 1.7322 1.9218 1.9461 2.5011 2.5193 3.3470 3.3690 3.7718 3.7854 4.0851 4.0858 4.2035 4.2067 4.5880 4.5898 5.0111 5.0267 5.3767 5.3777 5.5134 5.5222 6.4117 6.4130 6.9739 6.9750 9.7904 9.7960 10.3247 10.3471 10.5019 10.5060 10.9259 10.9361 11.1914 11.1974 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2309 0.2181 ( 15717 PWs) bands (ev): -35.1850 -35.1850 -35.1779 -35.1779 -9.5330 -9.5326 -8.0346 -8.0324 -7.8302 -7.8281 -7.6911 -7.6910 -6.2443 -6.2420 -6.2080 -6.2046 -1.3828 -1.3823 -1.1727 -1.1719 -0.7639 -0.7599 1.2082 1.2111 1.9238 1.9379 1.9903 2.0001 2.2938 2.3092 2.4197 2.4269 3.4939 3.5176 3.9121 3.9201 3.9862 3.9962 4.0248 4.0291 4.7920 4.7936 5.0011 5.0129 5.2773 5.2779 5.4898 5.4944 6.3849 6.3865 6.8342 6.8363 9.9095 9.9207 9.9675 9.9678 10.3437 10.3644 10.8245 10.8349 11.6271 11.6323 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2309 0.4362 ( 15701 PWs) bands (ev): -35.1828 -35.1828 -35.1801 -35.1801 -9.0788 -9.0787 -8.4069 -8.4061 -7.8525 -7.8510 -7.7536 -7.7531 -6.3903 -6.3881 -6.3856 -6.3836 -1.3990 -1.3983 -1.3020 -1.3019 -0.4998 -0.4963 0.3849 0.3857 2.5438 2.5492 2.5948 2.6057 2.7411 2.7513 3.2244 3.2301 3.5240 3.5274 3.9532 3.9728 4.1519 4.1543 4.2650 4.2711 4.6122 4.6235 4.6749 4.6840 5.1750 5.1817 5.3253 5.3258 6.2714 6.2755 6.3885 6.3904 9.7836 9.7908 10.2388 10.2420 10.4423 10.4452 10.9251 10.9357 11.5709 11.5747 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0001-0.0000 ( 15703 PWs) bands (ev): -35.1858 -35.1858 -35.1771 -35.1771 -9.6902 -9.6890 -8.3790 -8.3728 -7.5369 -7.5257 -7.3713 -7.3645 -6.3176 -6.3106 -5.9929 -5.9884 -1.6839 -1.6825 -1.0334 -1.0289 -0.2167 -0.2118 1.0560 1.0710 1.1316 1.1352 1.6462 1.6649 2.0669 2.0876 2.6825 2.6979 3.0738 3.0966 3.7633 3.7877 4.1599 4.1701 4.3895 4.3934 4.8103 4.8177 4.8471 4.8663 5.1796 5.1870 5.6441 5.6514 6.4286 6.4322 6.9171 6.9207 9.6486 9.6497 10.2629 10.2669 10.7223 10.7287 10.8637 10.8721 11.3677 11.3829 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0001 0.2181 ( 15729 PWs) bands (ev): -35.1850 -35.1850 -35.1779 -35.1779 -9.5331 -9.5323 -8.2753 -8.2702 -7.7151 -7.7101 -7.5396 -7.5307 -6.3619 -6.3555 -6.0643 -6.0599 -1.5052 -1.4998 -1.1749 -1.1678 -0.5219 -0.5195 0.9401 0.9510 1.5369 1.5580 1.9219 1.9414 2.3179 2.3471 2.8612 2.8795 3.2953 3.3230 3.8363 3.8534 4.0801 4.0945 4.3462 4.3570 4.7173 4.7271 4.8361 4.8453 5.1786 5.1896 5.6797 5.6807 6.3974 6.4007 6.7441 6.7467 9.7561 9.7607 10.2200 10.2309 10.4191 10.4392 10.7933 10.8084 11.5316 11.5513 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0001 0.4362 ( 15725 PWs) bands (ev): -35.1828 -35.1828 -35.1801 -35.1801 -9.0823 -9.0818 -8.4187 -8.4162 -7.9860 -7.9832 -7.6897 -7.6841 -6.3757 -6.3702 -6.2361 -6.2316 -1.4957 -1.4927 -1.2952 -1.2905 -0.3955 -0.3869 0.2736 0.2828 2.2419 2.2735 2.5429 2.5567 2.8212 2.8467 3.1922 3.2104 3.5632 3.5863 3.8043 3.8149 4.1658 4.1848 4.3547 4.3661 4.4832 4.4881 4.7269 4.7383 5.2851 5.2945 5.4769 5.4800 6.3008 6.3067 6.4158 6.4196 10.0340 10.0399 10.1410 10.1574 10.4910 10.4986 10.6039 10.6200 11.5577 11.5879 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.8865 ev ! total energy = -199.66276256 Ry Harris-Foulkes estimate = -199.66276256 Ry estimated scf accuracy < 1.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -22.95704288 Ry hartree contribution = 38.84331929 Ry xc contribution = -68.31251540 Ry ewald contribution = -147.23652357 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file LiGe2N3.save init_run : 31.81s CPU 37.34s WALL ( 1 calls) electrons : 290.41s CPU 305.85s WALL ( 1 calls) Called by init_run: wfcinit : 16.69s CPU 17.25s WALL ( 1 calls) potinit : 0.05s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 244.66s CPU 256.74s WALL ( 12 calls) sum_band : 42.34s CPU 42.78s WALL ( 12 calls) v_of_rho : 0.19s CPU 0.19s WALL ( 13 calls) v_h : 0.01s CPU 0.02s WALL ( 13 calls) v_xc : 0.18s CPU 0.17s WALL ( 13 calls) newd : 0.25s CPU 0.26s WALL ( 13 calls) mix_rho : 0.09s CPU 0.09s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.36s CPU 0.32s WALL ( 975 calls) cegterg : 242.91s CPU 245.26s WALL ( 468 calls) Called by sum_band: sum_band:bec : 1.64s CPU 1.68s WALL ( 468 calls) addusdens : 0.14s CPU 0.14s WALL ( 12 calls) Called by *egterg: h_psi : 205.24s CPU 207.60s WALL ( 1754 calls) s_psi : 4.56s CPU 4.48s WALL ( 1754 calls) g_psi : 0.09s CPU 0.08s WALL ( 1247 calls) cdiaghg : 34.21s CPU 34.42s WALL ( 1715 calls) cegterg:over : 5.53s CPU 5.65s WALL ( 1247 calls) cegterg:upda : 3.97s CPU 3.92s WALL ( 1247 calls) cegterg:last : 1.75s CPU 1.75s WALL ( 468 calls) cdiaghg:chol : 1.18s CPU 1.21s WALL ( 1715 calls) cdiaghg:inve : 0.12s CPU 0.21s WALL ( 1715 calls) cdiaghg:para : 1.76s CPU 1.68s WALL ( 3430 calls) Called by h_psi: h_psi:vloc : 195.37s CPU 197.58s WALL ( 1754 calls) h_psi:vnl : 9.72s CPU 9.86s WALL ( 1754 calls) add_vuspsi : 3.74s CPU 3.76s WALL ( 1754 calls) General routines calbec : 8.24s CPU 8.36s WALL ( 2222 calls) fft : 0.40s CPU 0.40s WALL ( 243 calls) fftw : 226.95s CPU 229.49s WALL ( 357272 calls) Parallel routines fft_scatter : 188.99s CPU 191.06s WALL ( 357515 calls) PWSCF : 5m52.88s CPU 10m12.32s WALL This run was terminated on: 17:29:22 3Jun2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=