Program PWSCF v.5.1.1 starts on 14Dec2015 at 7:48:10 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 59 59 16 2299 2299 338 Max 60 60 17 2304 2304 341 Sum 2849 2849 805 110399 110399 16311 bravais-lattice index = 14 lattice parameter (alat) = 10.0215 a.u. unit-cell volume = 784.8687 (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)= 10.021509 celldm(2)= 1.000000 celldm(3)= 0.900596 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500218 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500218 0.865900 0.000000 ) a(3) = ( 0.000000 0.000000 0.900596 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577686 -0.000000 ) b(2) = ( 0.000000 1.154868 -0.000000 ) b(3) = ( 0.000000 0.000000 1.110376 ) PseudoPot. # 1 for Li read from file: /home/autes/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. # 2 for Si read from file: /home/autes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 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 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for N read from file: /home/autes/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 Li 3.00 6.94100 Li( 1.00) Si 4.00 28.08550 Si( 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 ) ( 0.4502980 ) 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 0.2220752), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4441503), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309736 -0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2309736 0.2220752), wk = 0.0320000 k( 6) = ( 0.0000000 0.2309736 0.4441503), wk = 0.0320000 k( 7) = ( 0.0000000 0.4619473 -0.0000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.4619473 0.2220752), wk = 0.0320000 k( 9) = ( 0.0000000 0.4619473 0.4441503), wk = 0.0320000 k( 10) = ( 0.2000000 0.1155371 -0.0000000), wk = 0.0160000 k( 11) = ( 0.2000000 0.1155371 0.2220752), wk = 0.0320000 k( 12) = ( 0.2000000 0.1155371 0.4441503), wk = 0.0320000 k( 13) = ( 0.2000000 0.3465108 -0.0000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.3465108 0.2220752), wk = 0.0320000 k( 15) = ( 0.2000000 0.3465108 0.4441503), wk = 0.0320000 k( 16) = ( 0.2000000 0.5774844 -0.0000000), wk = 0.0160000 k( 17) = ( 0.2000000 0.5774844 0.2220752), wk = 0.0320000 k( 18) = ( 0.2000000 0.5774844 0.4441503), wk = 0.0320000 k( 19) = ( 0.2000000 -0.3464102 0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 -0.3464102 0.2220752), wk = 0.0320000 k( 21) = ( 0.2000000 -0.3464102 0.4441503), wk = 0.0320000 k( 22) = ( 0.2000000 -0.1154365 -0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.1154365 0.2220752), wk = 0.0320000 k( 24) = ( 0.2000000 -0.1154365 0.4441503), wk = 0.0320000 k( 25) = ( 0.4000000 0.2310742 -0.0000000), wk = 0.0160000 k( 26) = ( 0.4000000 0.2310742 0.2220752), wk = 0.0320000 k( 27) = ( 0.4000000 0.2310742 0.4441503), wk = 0.0320000 k( 28) = ( 0.4000000 0.4620479 -0.0000000), wk = 0.0160000 k( 29) = ( 0.4000000 0.4620479 0.2220752), wk = 0.0320000 k( 30) = ( 0.4000000 0.4620479 0.4441503), wk = 0.0320000 k( 31) = ( 0.4000000 0.6930215 -0.0000000), wk = 0.0160000 k( 32) = ( 0.4000000 0.6930215 0.2220752), wk = 0.0320000 k( 33) = ( 0.4000000 0.6930215 0.4441503), wk = 0.0320000 k( 34) = ( 0.4000000 -0.2308731 -0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.2308731 0.2220752), wk = 0.0320000 k( 36) = ( 0.4000000 -0.2308731 0.4441503), wk = 0.0320000 k( 37) = ( 0.4000000 0.0001006 -0.0000000), wk = 0.0160000 k( 38) = ( 0.4000000 0.0001006 0.2220752), wk = 0.0320000 k( 39) = ( 0.4000000 0.0001006 0.4441503), 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: 110399 G-vectors FFT dimensions: ( 72, 72, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.57 Mb ( 600, 62) NL pseudopotentials 1.14 Mb ( 300, 248) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2304) G-vector shells 0.01 Mb ( 1138) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.27 Mb ( 600, 248) Each subspace H/S matrix 0.94 Mb ( 248, 248) Each matrix 0.47 Mb ( 248, 2, 62) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 51.98854, renormalised to 52.00000 Starting wfc are 100 randomized atomic wfcs total cpu time spent up to now is 51.1 secs per-process dynamical memory: 72.1 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 total cpu time spent up to now is 89.8 secs total energy = -198.83942720 Ry Harris-Foulkes estimate = -200.06038612 Ry estimated scf accuracy < 3.08311742 Ry iteration # 2 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.93E-03, avg # of iterations = 2.0 total cpu time spent up to now is 115.8 secs total energy = -199.11472283 Ry Harris-Foulkes estimate = -199.18866682 Ry estimated scf accuracy < 0.24559333 Ry iteration # 3 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.72E-04, avg # of iterations = 4.3 total cpu time spent up to now is 152.5 secs total energy = -199.15027073 Ry Harris-Foulkes estimate = -199.15186892 Ry estimated scf accuracy < 0.03972302 Ry iteration # 4 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.64E-05, avg # of iterations = 1.9 total cpu time spent up to now is 178.0 secs total energy = -199.15121348 Ry Harris-Foulkes estimate = -199.15105095 Ry estimated scf accuracy < 0.00965000 Ry iteration # 5 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.86E-05, avg # of iterations = 1.8 total cpu time spent up to now is 203.2 secs total energy = -199.15151327 Ry Harris-Foulkes estimate = -199.15154417 Ry estimated scf accuracy < 0.00012040 Ry iteration # 6 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.32E-07, avg # of iterations = 5.5 total cpu time spent up to now is 250.6 secs total energy = -199.15156653 Ry Harris-Foulkes estimate = -199.15156516 Ry estimated scf accuracy < 0.00001668 Ry iteration # 7 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.21E-08, avg # of iterations = 2.0 total cpu time spent up to now is 277.6 secs total energy = -199.15156651 Ry Harris-Foulkes estimate = -199.15156817 Ry estimated scf accuracy < 0.00000398 Ry iteration # 8 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.65E-09, avg # of iterations = 2.0 total cpu time spent up to now is 308.8 secs total energy = -199.15156734 Ry Harris-Foulkes estimate = -199.15156836 Ry estimated scf accuracy < 0.00000205 Ry iteration # 9 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.95E-09, avg # of iterations = 2.0 total cpu time spent up to now is 341.8 secs total energy = -199.15156792 Ry Harris-Foulkes estimate = -199.15156801 Ry estimated scf accuracy < 0.00000027 Ry iteration # 10 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.16E-10, avg # of iterations = 2.0 total cpu time spent up to now is 373.4 secs total energy = -199.15156795 Ry Harris-Foulkes estimate = -199.15156795 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.13E-11, avg # of iterations = 2.0 total cpu time spent up to now is 404.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13901 PWs) bands (ev): -35.7721 -35.7721 -35.7615 -35.7615 -10.1400 -10.1400 -7.4078 -7.4078 -7.3035 -7.3035 -7.2504 -7.2504 -6.1122 -6.1122 -5.7488 -5.7488 -0.9480 -0.9480 -0.5320 -0.5320 -0.4671 -0.4671 0.9097 0.9097 1.2852 1.2852 2.0499 2.0499 2.8872 2.8872 3.4521 3.4521 3.6242 3.6242 4.0373 4.0373 5.1743 5.1743 5.7756 5.7756 5.8615 5.8615 5.8722 5.8722 6.1414 6.1414 6.3172 6.3172 6.7405 6.7405 7.1549 7.1549 12.4778 12.4778 12.5738 12.5738 12.8086 12.8086 13.9659 13.9659 15.2775 15.2775 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 0.2221 ( 13863 PWs) bands (ev): -35.7711 -35.7711 -35.7625 -35.7625 -9.9625 -9.9625 -7.7875 -7.7875 -7.3562 -7.3562 -7.2255 -7.2255 -5.9792 -5.9792 -5.7570 -5.7570 -0.9885 -0.9885 -0.9123 -0.9123 -0.3467 -0.3467 1.1679 1.1679 1.4310 1.4310 2.7351 2.7351 3.1699 3.1699 3.2854 3.2854 3.4293 3.4293 3.7291 3.7291 4.8898 4.8898 5.7296 5.7296 5.8159 5.8159 6.0663 6.0663 6.0735 6.0735 6.3116 6.3116 6.7683 6.7683 7.2157 7.2157 13.0326 13.0326 13.1651 13.1651 13.2299 13.2299 14.0989 14.0989 14.5184 14.5184 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 0.4442 ( 13847 PWs) bands (ev): -35.7684 -35.7684 -35.7651 -35.7651 -9.4482 -9.4482 -8.6642 -8.6642 -7.2522 -7.2522 -7.2000 -7.2000 -5.8487 -5.8487 -5.7855 -5.7855 -1.4943 -1.4943 -1.4564 -1.4564 1.0578 1.0578 1.7131 1.7131 1.8039 1.8039 2.4326 2.4326 2.6320 2.6320 2.8008 2.8008 3.8560 3.8560 4.1577 4.1577 4.6951 4.6951 4.9838 4.9838 5.9124 5.9124 5.9490 5.9490 6.1228 6.1228 6.3525 6.3525 7.2414 7.2414 7.4644 7.4644 13.1833 13.1833 13.2415 13.2415 13.8406 13.8406 13.8517 13.8517 14.6226 14.6227 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 ( 13828 PWs) bands (ev): -35.7720 -35.7720 -35.7616 -35.7616 -9.9856 -9.9855 -8.0433 -8.0411 -7.2118 -7.2093 -6.9162 -6.9105 -6.1667 -6.1647 -5.7939 -5.7929 -0.9658 -0.9655 -0.7223 -0.7204 0.3098 0.3125 1.0128 1.0190 1.3251 1.3281 1.6974 1.6981 3.2555 3.2583 3.3378 3.3471 3.5491 3.5552 3.9981 4.0075 5.2468 5.2491 5.3603 5.3637 5.6999 5.7016 5.8772 5.8794 6.0708 6.0738 6.4010 6.4020 6.7188 6.7241 7.0604 7.0651 12.7706 12.7718 13.0101 13.0103 13.1317 13.1331 14.0789 14.0819 15.0545 15.0594 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 0.2221 ( 13845 PWs) bands (ev): -35.7710 -35.7710 -35.7625 -35.7625 -9.8104 -9.8104 -7.9339 -7.9322 -7.6741 -7.6723 -6.9975 -6.9928 -6.0480 -6.0465 -5.8100 -5.8092 -1.1659 -1.1637 -0.4093 -0.4074 -0.0941 -0.0933 1.3582 1.3606 1.4615 1.4647 2.3363 2.3412 2.9231 2.9269 3.2703 3.2730 3.7375 3.7415 3.9207 3.9240 5.0539 5.0563 5.3070 5.3084 5.6478 5.6506 5.7863 5.7904 6.0387 6.0430 6.4482 6.4510 6.7986 6.8011 7.2006 7.2037 13.0458 13.0477 13.3531 13.3566 13.4327 13.4342 14.0207 14.0254 14.4535 14.4567 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 0.4442 ( 13838 PWs) bands (ev): -35.7684 -35.7684 -35.7651 -35.7651 -9.3039 -9.3035 -8.5363 -8.5354 -7.6205 -7.6199 -7.2575 -7.2552 -5.9269 -5.9259 -5.8536 -5.8529 -1.3425 -1.3410 -0.9924 -0.9912 0.9297 0.9332 1.6462 1.6494 2.0027 2.0063 2.4001 2.4031 2.6744 2.6763 3.1387 3.1429 3.5958 3.5996 4.1981 4.1992 4.8379 4.8397 4.9482 4.9494 5.5909 5.5926 5.7031 5.7044 6.0271 6.0290 6.2946 6.2956 7.2696 7.2709 7.4472 7.4478 12.9695 12.9722 13.3642 13.3678 13.6880 13.6915 14.0505 14.0539 14.5527 14.5551 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 ( 13878 PWs) bands (ev): -35.7720 -35.7720 -35.7616 -35.7616 -9.5477 -9.5473 -8.8253 -8.8243 -6.9917 -6.9869 -6.8324 -6.8263 -6.2787 -6.2770 -5.8938 -5.8932 -0.8369 -0.8362 -0.4489 -0.4470 0.6372 0.6422 0.9372 0.9383 1.5112 1.5120 2.0118 2.0147 2.8507 2.8558 3.3592 3.3628 3.5276 3.5291 4.1945 4.1977 4.9038 4.9066 5.0967 5.1013 5.5355 5.5372 5.6907 5.6928 6.0472 6.0534 6.4385 6.4447 6.7478 6.7512 7.0898 7.0944 13.1627 13.1653 13.5185 13.5221 13.7785 13.7811 14.1917 14.1920 14.6027 14.6057 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 0.2221 ( 13858 PWs) bands (ev): -35.7709 -35.7709 -35.7626 -35.7626 -9.3803 -9.3801 -8.6758 -8.6751 -7.4005 -7.3972 -7.0742 -7.0697 -6.1690 -6.1672 -5.9022 -5.9017 -0.8994 -0.8976 -0.2702 -0.2670 0.7206 0.7216 1.2290 1.2306 1.5530 1.5561 2.0304 2.0337 2.8277 2.8311 3.4142 3.4160 3.5914 3.5933 4.1899 4.1921 4.7065 4.7079 5.1234 5.1269 5.3882 5.3898 5.5834 5.5857 6.1199 6.1242 6.5832 6.5867 6.8615 6.8653 7.1376 7.1420 12.7081 12.7097 13.3939 13.3965 13.7353 13.7385 14.1029 14.1050 14.4280 14.4298 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 0.4442 ( 13861 PWs) bands (ev): -35.7683 -35.7683 -35.7652 -35.7652 -8.9010 -8.9005 -8.3025 -8.3022 -8.1189 -8.1179 -7.6399 -7.6376 -6.0380 -6.0367 -5.9463 -5.9456 -0.7728 -0.7717 -0.3284 -0.3274 0.6634 0.6662 1.1805 1.1837 2.3128 2.3187 2.6128 2.6150 3.1201 3.1222 3.3836 3.3870 3.4694 3.4716 3.9315 3.9343 4.5728 4.5743 4.7982 4.8002 5.1733 5.1758 5.3398 5.3429 6.3134 6.3152 6.6319 6.6332 7.0311 7.0322 7.2984 7.2990 12.6113 12.6132 13.1603 13.1624 13.6850 13.6883 13.9019 13.9046 14.3384 14.3411 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 ( 13828 PWs) bands (ev): -35.7720 -35.7720 -35.7616 -35.7616 -9.9856 -9.9855 -8.0433 -8.0411 -7.2118 -7.2093 -6.9162 -6.9105 -6.1667 -6.1647 -5.7939 -5.7929 -0.9658 -0.9655 -0.7223 -0.7204 0.3098 0.3125 1.0128 1.0190 1.3251 1.3281 1.6974 1.6981 3.2555 3.2583 3.3378 3.3471 3.5491 3.5552 3.9981 4.0075 5.2468 5.2491 5.3603 5.3637 5.6999 5.7016 5.8772 5.8794 6.0708 6.0738 6.4010 6.4020 6.7188 6.7241 7.0604 7.0651 12.7706 12.7718 13.0101 13.0103 13.1317 13.1331 14.0789 14.0819 15.0545 15.0594 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 0.2221 ( 13845 PWs) bands (ev): -35.7710 -35.7710 -35.7625 -35.7625 -9.8104 -9.8104 -7.9339 -7.9322 -7.6741 -7.6723 -6.9975 -6.9928 -6.0480 -6.0465 -5.8100 -5.8092 -1.1659 -1.1637 -0.4093 -0.4074 -0.0941 -0.0933 1.3582 1.3606 1.4615 1.4647 2.3363 2.3412 2.9231 2.9269 3.2703 3.2730 3.7375 3.7415 3.9207 3.9240 5.0539 5.0563 5.3070 5.3084 5.6478 5.6506 5.7863 5.7904 6.0387 6.0430 6.4482 6.4510 6.7986 6.8011 7.2006 7.2037 13.0458 13.0477 13.3531 13.3566 13.4327 13.4342 14.0207 14.0254 14.4535 14.4567 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 0.4442 ( 13838 PWs) bands (ev): -35.7684 -35.7684 -35.7651 -35.7651 -9.3039 -9.3035 -8.5363 -8.5354 -7.6205 -7.6199 -7.2575 -7.2552 -5.9269 -5.9259 -5.8536 -5.8529 -1.3425 -1.3410 -0.9924 -0.9912 0.9297 0.9332 1.6462 1.6494 2.0027 2.0063 2.4001 2.4031 2.6744 2.6763 3.1387 3.1429 3.5958 3.5996 4.1981 4.1992 4.8379 4.8397 4.9482 4.9494 5.5909 5.5926 5.7031 5.7044 6.0271 6.0290 6.2946 6.2956 7.2696 7.2709 7.4472 7.4478 12.9695 12.9722 13.3642 13.3678 13.6880 13.6915 14.0505 14.0539 14.5527 14.5551 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 ( 13844 PWs) bands (ev): -35.7720 -35.7720 -35.7616 -35.7616 -9.6359 -9.6355 -8.7151 -8.7139 -7.0232 -7.0185 -6.8023 -6.7961 -6.3941 -6.3940 -5.7221 -5.7216 -1.0136 -1.0113 -0.4391 -0.4349 0.7775 0.7855 1.0796 1.0849 1.1115 1.1147 2.1913 2.1929 2.5525 2.5595 3.4517 3.4608 3.6580 3.6642 4.2263 4.2389 4.7583 4.7616 5.2261 5.2266 5.7308 5.7321 5.7739 5.7782 6.0401 6.0404 6.3578 6.3640 6.5790 6.5822 7.1680 7.1737 13.0790 13.0807 13.4745 13.4750 13.7433 13.7448 14.1730 14.1736 14.3259 14.3281 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 0.2221 ( 13862 PWs) bands (ev): -35.7710 -35.7710 -35.7626 -35.7626 -9.4677 -9.4676 -8.5657 -8.5648 -7.4699 -7.4667 -7.0271 -7.0222 -6.2284 -6.2279 -5.7622 -5.7618 -1.1122 -1.1106 -0.0606 -0.0592 0.5440 0.5452 1.3204 1.3270 1.4490 1.4545 2.1346 2.1372 2.4947 2.4967 3.5013 3.5046 3.6475 3.6505 4.2771 4.2840 4.5855 4.5883 5.1738 5.1747 5.7475 5.7489 5.8130 5.8151 5.9151 5.9153 6.5135 6.5171 6.6262 6.6286 7.2506 7.2549 12.8707 12.8726 13.1221 13.1239 13.5764 13.5787 14.2812 14.2835 14.6823 14.6873 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 0.4442 ( 13840 PWs) bands (ev): -35.7683 -35.7683 -35.7652 -35.7652 -8.9842 -8.9837 -8.2599 -8.2583 -8.1476 -8.1472 -7.5658 -7.5634 -6.0332 -6.0329 -5.8733 -5.8731 -0.9322 -0.9319 -0.3102 -0.3101 0.6411 0.6431 1.3319 1.3331 2.2213 2.2291 2.4429 2.4433 3.0958 3.0992 3.1831 3.1863 3.4201 3.4228 4.1977 4.2009 4.3905 4.3921 4.7421 4.7436 5.6539 5.6542 5.7491 5.7496 6.0463 6.0463 6.4009 6.4027 7.0489 7.0495 7.3626 7.3635 12.7970 12.8020 13.0455 13.0460 13.5448 13.5468 13.6804 13.6856 14.4098 14.4108 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 0.5775-0.0000 ( 13860 PWs) bands (ev): -35.7719 -35.7719 -35.7616 -35.7616 -9.3568 -9.3564 -9.0153 -9.0145 -6.9395 -6.9347 -6.8950 -6.8895 -6.4509 -6.4498 -5.7817 -5.7807 -1.0245 -1.0225 0.0267 0.0304 0.5946 0.5997 0.9056 0.9093 1.6826 1.6869 1.8879 1.8914 2.9525 2.9574 3.1739 3.1784 3.5339 3.5394 4.2557 4.2578 4.6146 4.6251 4.8907 4.8931 5.7210 5.7241 6.0215 6.0273 6.0492 6.0535 6.3336 6.3362 6.7095 6.7166 7.0885 7.0944 13.0729 13.0740 13.2561 13.2609 13.6844 13.6855 14.2475 14.2491 14.6367 14.6399 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 0.5775 0.2221 ( 13868 PWs) bands (ev): -35.7709 -35.7709 -35.7626 -35.7626 -9.1903 -9.1901 -8.8622 -8.8617 -7.2896 -7.2868 -7.1817 -7.1785 -6.3478 -6.3465 -5.8305 -5.8296 -0.8377 -0.8369 -0.1288 -0.1258 1.0856 1.0864 1.1954 1.1986 1.4671 1.4695 1.7025 1.7051 3.0647 3.0675 3.2619 3.2653 3.6397 3.6442 4.1945 4.1972 4.4708 4.4790 4.8998 4.9009 5.6721 5.6747 5.8796 5.8833 6.1241 6.1275 6.4732 6.4752 6.7839 6.7895 7.1279 7.1327 12.5680 12.5704 13.1307 13.1338 13.4341 13.4388 13.8243 13.8267 14.6496 14.6529 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 0.5775 0.4442 ( 13842 PWs) bands (ev): -35.7683 -35.7683 -35.7652 -35.7652 -8.7153 -8.7149 -8.4326 -8.4322 -8.0051 -8.0036 -7.7991 -7.7973 -6.1667 -6.1660 -5.9737 -5.9731 -0.4012 -0.4002 -0.0330 -0.0306 0.4875 0.4888 0.7794 0.7820 2.4980 2.4988 2.5541 2.5562 3.0878 3.0900 3.4780 3.4820 3.6633 3.6644 3.8966 3.9008 4.2053 4.2070 4.6898 4.6915 5.4750 5.4760 5.5879 5.5890 6.3379 6.3400 6.6287 6.6307 6.8392 6.8409 7.1826 7.1839 12.5662 12.5691 12.9082 12.9108 13.3823 13.3848 13.5020 13.5041 14.1110 14.1139 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 ( 13840 PWs) bands (ev): -35.7720 -35.7720 -35.7615 -35.7615 -9.8191 -9.8190 -8.2469 -8.2450 -7.1402 -7.1381 -7.0595 -7.0555 -6.1874 -6.1846 -5.8933 -5.8911 -1.1617 -1.1605 -0.1656 -0.1626 0.6637 0.6676 1.0079 1.0153 1.5455 1.5497 1.7189 1.7226 2.9627 2.9654 3.0892 3.0970 3.7410 3.7490 4.2547 4.2617 4.7720 4.7775 4.8891 4.8927 5.6651 5.6693 5.8658 5.8695 6.3012 6.3080 6.5095 6.5138 6.7920 6.7940 6.9484 6.9507 12.8694 12.8704 13.4427 13.4483 13.6446 13.6484 13.8750 13.8763 14.3595 14.3612 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 0.2221 ( 13861 PWs) bands (ev): -35.7710 -35.7710 -35.7625 -35.7625 -9.6444 -9.6443 -8.1288 -8.1273 -7.5528 -7.5509 -7.1209 -7.1169 -6.2025 -6.1998 -5.9166 -5.9147 -0.8873 -0.8855 -0.3916 -0.3881 0.2518 0.2536 1.4618 1.4653 1.7042 1.7076 2.1646 2.1677 3.0106 3.0131 3.2084 3.2107 3.6503 3.6567 4.1966 4.2005 4.5950 4.5957 4.8865 4.8902 5.6763 5.6778 5.7238 5.7269 6.1257 6.1304 6.6129 6.6136 6.8218 6.8244 7.0961 7.0981 12.7963 12.7977 13.2621 13.2659 13.5887 13.5924 14.0807 14.0836 14.4445 14.4483 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 0.4442 ( 13838 PWs) bands (ev): -35.7684 -35.7684 -35.7651 -35.7651 -9.1407 -9.1403 -8.3877 -8.3867 -7.7824 -7.7813 -7.3864 -7.3839 -6.1602 -6.1578 -6.0259 -6.0241 -0.8895 -0.8876 -0.6046 -0.6027 0.6298 0.6337 1.3335 1.3365 2.3241 2.3292 2.8092 2.8132 2.9711 2.9733 3.4035 3.4096 3.4605 3.4639 3.9491 3.9518 4.6294 4.6298 4.8870 4.8886 5.4311 5.4337 5.4895 5.4918 6.0789 6.0818 6.3584 6.3602 7.1398 7.1415 7.2807 7.2817 12.7988 12.8004 13.0242 13.0274 13.5591 13.5626 13.7864 13.7889 14.3143 14.3181 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 ( 13832 PWs) bands (ev): -35.7721 -35.7721 -35.7615 -35.7615 -10.0449 -10.0448 -7.5454 -7.5443 -7.3791 -7.3787 -7.2323 -7.2297 -6.0176 -6.0142 -5.9300 -5.9285 -1.1758 -1.1751 -0.1847 -0.1817 -0.1091 -0.1067 1.0040 1.0081 1.6014 1.6022 1.8621 1.8627 2.8278 2.8302 2.9535 2.9586 3.9238 3.9242 4.2236 4.2240 5.0975 5.0976 5.2992 5.3011 5.5999 5.6024 5.8694 5.8726 6.3399 6.3414 6.3794 6.3811 6.7483 6.7489 7.1102 7.1105 12.6366 12.6391 13.0058 13.0059 13.1324 13.1344 14.2244 14.2253 14.5155 14.5209 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 0.2221 ( 13840 PWs) bands (ev): -35.7711 -35.7711 -35.7625 -35.7625 -9.8677 -9.8677 -7.7278 -7.7272 -7.4788 -7.4778 -7.3012 -7.3003 -5.9768 -5.9743 -5.9493 -5.9478 -0.9760 -0.9753 -0.6066 -0.6052 -0.2441 -0.2414 1.2799 1.2823 1.7406 1.7409 2.5481 2.5488 2.8271 2.8310 3.3185 3.3221 3.6097 3.6098 3.9440 3.9449 5.1414 5.1414 5.2183 5.2198 5.3845 5.3851 5.8352 5.8369 6.1043 6.1047 6.4776 6.4778 6.8796 6.8804 7.2199 7.2206 12.9560 12.9589 13.3841 13.3854 13.5156 13.5176 14.2697 14.2720 14.3800 14.3854 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 0.4442 ( 13838 PWs) bands (ev): -35.7684 -35.7684 -35.7651 -35.7651 -9.3550 -9.3549 -8.5777 -8.5774 -7.3398 -7.3390 -7.2691 -7.2685 -5.9861 -5.9854 -5.9831 -5.9822 -1.2623 -1.2614 -1.1698 -1.1689 0.8895 0.8928 1.5360 1.5369 2.1808 2.1821 2.4811 2.4865 2.9276 2.9286 2.9851 2.9853 3.6937 3.6939 4.0839 4.0839 5.0534 5.0550 5.0782 5.0789 5.3642 5.3660 5.4906 5.4919 6.0285 6.0297 6.2849 6.2856 7.3138 7.3149 7.4304 7.4306 13.0251 13.0270 13.2015 13.2054 13.7798 13.7817 14.0975 14.1030 14.4042 14.4061 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 0.2311-0.0000 ( 13878 PWs) bands (ev): -35.7720 -35.7720 -35.7616 -35.7616 -9.5477 -9.5473 -8.8253 -8.8243 -6.9917 -6.9869 -6.8324 -6.8263 -6.2787 -6.2770 -5.8938 -5.8932 -0.8369 -0.8362 -0.4489 -0.4470 0.6372 0.6422 0.9372 0.9383 1.5112 1.5120 2.0118 2.0147 2.8507 2.8558 3.3592 3.3628 3.5276 3.5291 4.1945 4.1977 4.9038 4.9066 5.0967 5.1013 5.5355 5.5372 5.6907 5.6928 6.0472 6.0534 6.4385 6.4447 6.7478 6.7512 7.0898 7.0944 13.1627 13.1653 13.5185 13.5221 13.7785 13.7811 14.1917 14.1920 14.6027 14.6057 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 0.2311 0.2221 ( 13858 PWs) bands (ev): -35.7709 -35.7709 -35.7626 -35.7626 -9.3803 -9.3801 -8.6758 -8.6751 -7.4005 -7.3972 -7.0742 -7.0697 -6.1690 -6.1672 -5.9022 -5.9017 -0.8994 -0.8976 -0.2702 -0.2670 0.7206 0.7216 1.2290 1.2306 1.5530 1.5561 2.0304 2.0337 2.8277 2.8311 3.4142 3.4160 3.5914 3.5933 4.1899 4.1921 4.7065 4.7079 5.1234 5.1269 5.3882 5.3898 5.5834 5.5857 6.1199 6.1242 6.5832 6.5867 6.8615 6.8653 7.1376 7.1420 12.7081 12.7097 13.3939 13.3965 13.7353 13.7385 14.1029 14.1050 14.4280 14.4298 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 0.2311 0.4442 ( 13861 PWs) bands (ev): -35.7683 -35.7683 -35.7652 -35.7652 -8.9010 -8.9005 -8.3025 -8.3022 -8.1189 -8.1179 -7.6399 -7.6376 -6.0380 -6.0367 -5.9463 -5.9456 -0.7728 -0.7717 -0.3284 -0.3274 0.6634 0.6662 1.1805 1.1837 2.3128 2.3187 2.6128 2.6150 3.1201 3.1222 3.3836 3.3870 3.4694 3.4716 3.9315 3.9343 4.5728 4.5743 4.7982 4.8002 5.1733 5.1758 5.3398 5.3429 6.3134 6.3152 6.6319 6.6332 7.0311 7.0322 7.2984 7.2990 12.6113 12.6132 13.1603 13.1624 13.6850 13.6883 13.9019 13.9046 14.3384 14.3411 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 ( 13860 PWs) bands (ev): -35.7719 -35.7719 -35.7616 -35.7616 -9.3568 -9.3564 -9.0153 -9.0145 -6.9395 -6.9347 -6.8950 -6.8895 -6.4509 -6.4498 -5.7817 -5.7807 -1.0245 -1.0225 0.0267 0.0304 0.5946 0.5997 0.9056 0.9093 1.6826 1.6869 1.8879 1.8914 2.9525 2.9574 3.1739 3.1784 3.5339 3.5394 4.2557 4.2578 4.6146 4.6251 4.8907 4.8931 5.7210 5.7241 6.0215 6.0273 6.0492 6.0535 6.3336 6.3362 6.7095 6.7166 7.0885 7.0944 13.0729 13.0740 13.2561 13.2609 13.6844 13.6855 14.2475 14.2491 14.6367 14.6399 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 0.2221 ( 13868 PWs) bands (ev): -35.7709 -35.7709 -35.7626 -35.7626 -9.1903 -9.1901 -8.8622 -8.8617 -7.2896 -7.2868 -7.1817 -7.1785 -6.3478 -6.3465 -5.8305 -5.8296 -0.8377 -0.8369 -0.1288 -0.1258 1.0856 1.0864 1.1954 1.1986 1.4671 1.4695 1.7025 1.7051 3.0647 3.0675 3.2619 3.2653 3.6397 3.6442 4.1945 4.1972 4.4708 4.4790 4.8998 4.9009 5.6721 5.6747 5.8796 5.8833 6.1241 6.1275 6.4732 6.4752 6.7839 6.7895 7.1279 7.1327 12.5680 12.5704 13.1307 13.1338 13.4341 13.4388 13.8243 13.8267 14.6496 14.6529 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 0.4442 ( 13842 PWs) bands (ev): -35.7683 -35.7683 -35.7652 -35.7652 -8.7153 -8.7149 -8.4326 -8.4322 -8.0051 -8.0036 -7.7991 -7.7973 -6.1667 -6.1660 -5.9737 -5.9731 -0.4012 -0.4002 -0.0330 -0.0306 0.4875 0.4888 0.7794 0.7820 2.4980 2.4988 2.5541 2.5562 3.0878 3.0900 3.4780 3.4820 3.6633 3.6644 3.8966 3.9008 4.2053 4.2070 4.6898 4.6915 5.4750 5.4760 5.5879 5.5890 6.3379 6.3400 6.6287 6.6307 6.8392 6.8409 7.1826 7.1839 12.5662 12.5691 12.9082 12.9108 13.3823 13.3848 13.5020 13.5041 14.1110 14.1139 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 ( 13862 PWs) bands (ev): -35.7720 -35.7720 -35.7615 -35.7615 -9.6911 -9.6909 -8.3820 -8.3804 -7.1792 -7.1759 -7.0858 -7.0831 -6.3133 -6.3106 -5.8133 -5.8119 -1.2339 -1.2327 0.1525 0.1548 0.7897 0.7966 1.0493 1.0535 1.4130 1.4175 2.4561 2.4613 2.4644 2.4673 3.0149 3.0153 3.8151 3.8153 3.9987 4.0072 4.6143 4.6164 4.7265 4.7403 5.5782 5.5810 6.2517 6.2545 6.3394 6.3415 6.4426 6.4478 6.6831 6.6891 6.9816 6.9862 12.7670 12.7708 13.5681 13.5761 13.6620 13.6658 14.3200 14.3271 14.5975 14.6043 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 0.2221 ( 13866 PWs) bands (ev): -35.7710 -35.7710 -35.7625 -35.7625 -9.5161 -9.5160 -8.2558 -8.2547 -7.4682 -7.4662 -7.2302 -7.2271 -6.3542 -6.3524 -5.9033 -5.9022 -0.7556 -0.7555 -0.2987 -0.2961 0.3936 0.3941 1.6754 1.6805 1.8324 1.8394 2.1481 2.1484 2.7541 2.7592 3.1386 3.1389 3.9094 3.9100 3.9596 3.9654 4.5200 4.5283 4.5831 4.5835 5.6834 5.6841 6.1069 6.1090 6.2815 6.2848 6.4831 6.4846 6.6430 6.6433 7.0603 7.0624 12.6239 12.6250 13.0823 13.0827 13.4475 13.4554 14.1842 14.1843 14.3343 14.3376 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 0.4442 ( 13838 PWs) bands (ev): -35.7684 -35.7684 -35.7651 -35.7651 -9.0125 -9.0122 -8.2605 -8.2595 -7.9149 -7.9149 -7.4947 -7.4929 -6.3109 -6.3105 -6.1119 -6.1115 -0.4934 -0.4925 -0.2153 -0.2151 0.2364 0.2378 1.2341 1.2347 2.6371 2.6419 2.7411 2.7450 2.9241 2.9245 3.4543 3.4555 3.6789 3.6789 3.9135 3.9156 4.2223 4.2228 4.6891 4.6897 5.8496 5.8511 5.9245 5.9245 5.9655 5.9655 6.2109 6.2123 6.8798 6.8810 7.0778 7.0781 12.7605 12.7629 12.7676 12.7683 13.3187 13.3225 13.4956 13.4969 14.0862 14.0871 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 ( 13876 PWs) bands (ev): -35.7721 -35.7721 -35.7615 -35.7615 -9.8605 -9.8604 -7.8172 -7.8165 -7.5047 -7.5045 -7.1628 -7.1617 -6.1575 -6.1566 -5.9036 -5.9015 -1.3067 -1.3061 0.1863 0.1874 0.2335 0.2362 1.5637 1.5638 1.7514 1.7549 2.1944 2.1945 2.3208 2.3240 2.7307 2.7347 3.9769 3.9771 4.2964 4.2972 4.5654 4.5670 4.6865 4.6873 5.4932 5.4950 6.1575 6.1615 6.4536 6.4544 6.4608 6.4647 6.6936 6.6940 7.0420 7.0426 13.1116 13.1148 13.6995 13.7004 13.7663 13.7695 14.0711 14.0715 14.4012 14.4017 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 0.2221 ( 13858 PWs) bands (ev): -35.7710 -35.7710 -35.7625 -35.7625 -9.6833 -9.6832 -7.7283 -7.7277 -7.5951 -7.5948 -7.4379 -7.4374 -6.1939 -6.1930 -6.0016 -6.0000 -0.8108 -0.8108 -0.2528 -0.2521 -0.1805 -0.1780 1.9126 1.9146 2.2391 2.2395 2.3560 2.3577 2.4819 2.4842 2.9654 2.9704 3.9752 3.9756 4.0380 4.0388 4.4533 4.4544 4.6222 4.6231 5.5325 5.5334 6.0998 6.1014 6.2335 6.2341 6.4214 6.4215 6.7720 6.7725 7.1059 7.1069 13.0727 13.0774 13.4763 13.4764 13.4839 13.4857 14.0732 14.0753 14.6322 14.6337 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 0.4442 ( 13861 PWs) bands (ev): -35.7684 -35.7684 -35.7651 -35.7651 -9.1718 -9.1718 -8.4033 -8.4031 -7.5278 -7.5273 -7.4097 -7.4093 -6.2580 -6.2571 -6.1985 -6.1975 -0.7627 -0.7625 -0.7220 -0.7215 0.5247 0.5267 1.5309 1.5316 2.7147 2.7184 2.7838 2.7879 3.0291 3.0332 3.2282 3.2288 3.4620 3.4629 3.9433 3.9448 4.5721 4.5721 4.7387 4.7395 5.6632 5.6642 5.8226 5.8228 5.8946 5.8978 6.1048 6.1070 7.0372 7.0375 7.1242 7.1252 12.8102 12.8103 13.3129 13.3169 13.4558 13.4575 13.5280 13.5285 14.5919 14.5962 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 ( 13840 PWs) bands (ev): -35.7720 -35.7720 -35.7615 -35.7615 -9.8191 -9.8190 -8.2469 -8.2450 -7.1402 -7.1381 -7.0595 -7.0555 -6.1874 -6.1846 -5.8933 -5.8911 -1.1617 -1.1605 -0.1656 -0.1626 0.6637 0.6676 1.0079 1.0153 1.5455 1.5497 1.7189 1.7226 2.9627 2.9654 3.0892 3.0970 3.7410 3.7490 4.2547 4.2617 4.7720 4.7775 4.8891 4.8927 5.6651 5.6693 5.8658 5.8695 6.3012 6.3080 6.5095 6.5138 6.7920 6.7940 6.9484 6.9507 12.8694 12.8704 13.4427 13.4483 13.6446 13.6484 13.8750 13.8763 14.3595 14.3612 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 0.2221 ( 13861 PWs) bands (ev): -35.7710 -35.7710 -35.7625 -35.7625 -9.6444 -9.6443 -8.1288 -8.1273 -7.5528 -7.5509 -7.1209 -7.1169 -6.2025 -6.1998 -5.9166 -5.9147 -0.8873 -0.8855 -0.3916 -0.3881 0.2518 0.2536 1.4618 1.4653 1.7042 1.7076 2.1646 2.1677 3.0106 3.0131 3.2084 3.2107 3.6503 3.6567 4.1966 4.2005 4.5950 4.5957 4.8865 4.8902 5.6763 5.6778 5.7238 5.7269 6.1257 6.1304 6.6129 6.6136 6.8218 6.8244 7.0961 7.0981 12.7963 12.7977 13.2621 13.2659 13.5887 13.5924 14.0807 14.0836 14.4445 14.4483 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 0.4442 ( 13838 PWs) bands (ev): -35.7684 -35.7684 -35.7651 -35.7651 -9.1407 -9.1403 -8.3877 -8.3867 -7.7824 -7.7813 -7.3864 -7.3839 -6.1602 -6.1578 -6.0259 -6.0241 -0.8895 -0.8876 -0.6046 -0.6027 0.6298 0.6337 1.3335 1.3365 2.3241 2.3292 2.8092 2.8132 2.9711 2.9733 3.4035 3.4096 3.4605 3.4639 3.9491 3.9518 4.6294 4.6298 4.8870 4.8886 5.4311 5.4337 5.4895 5.4918 6.0789 6.0818 6.3584 6.3602 7.1398 7.1415 7.2807 7.2817 12.7988 12.8004 13.0242 13.0274 13.5591 13.5626 13.7864 13.7889 14.3143 14.3181 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 8.9167 ev ! total energy = -199.15156795 Ry Harris-Foulkes estimate = -199.15156795 Ry estimated scf accuracy < 2.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -21.60417200 Ry hartree contribution = 39.73038951 Ry xc contribution = -67.96431058 Ry ewald contribution = -149.31347487 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file LiSi2N3.save init_run : 21.43s CPU 31.82s WALL ( 1 calls) electrons : 345.97s CPU 353.57s WALL ( 1 calls) Called by init_run: wfcinit : 12.33s CPU 13.36s WALL ( 1 calls) potinit : 0.23s CPU 1.63s WALL ( 1 calls) Called by electrons: c_bands : 299.65s CPU 305.05s WALL ( 11 calls) sum_band : 40.61s CPU 41.09s WALL ( 11 calls) v_of_rho : 0.26s CPU 0.95s WALL ( 12 calls) v_h : 0.02s CPU 0.02s WALL ( 12 calls) v_xc : 0.23s CPU 0.63s WALL ( 12 calls) newd : 5.57s CPU 5.69s WALL ( 12 calls) mix_rho : 0.34s CPU 1.20s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.96s CPU 1.18s WALL ( 897 calls) cegterg : 281.27s CPU 286.43s WALL ( 429 calls) Called by sum_band: sum_band:bec : 2.95s CPU 3.05s WALL ( 429 calls) addusdens : 1.82s CPU 1.82s WALL ( 11 calls) Called by *egterg: h_psi : 187.00s CPU 189.23s WALL ( 1625 calls) s_psi : 21.69s CPU 21.80s WALL ( 1625 calls) g_psi : 0.45s CPU 0.43s WALL ( 1157 calls) cdiaghg : 37.55s CPU 37.27s WALL ( 1586 calls) cegterg:over : 20.90s CPU 20.59s WALL ( 1157 calls) cegterg:upda : 6.69s CPU 7.09s WALL ( 1157 calls) cegterg:last : 3.26s CPU 3.43s WALL ( 429 calls) Called by h_psi: h_psi:vloc : 142.44s CPU 143.39s WALL ( 1625 calls) h_psi:vnl : 44.19s CPU 45.34s WALL ( 1625 calls) add_vuspsi : 18.70s CPU 19.48s WALL ( 1625 calls) General routines calbec : 33.97s CPU 34.27s WALL ( 2054 calls) fft : 0.61s CPU 1.52s WALL ( 224 calls) fftw : 155.89s CPU 156.36s WALL ( 345516 calls) Parallel routines fft_scatter : 69.31s CPU 69.36s WALL ( 345740 calls) PWSCF : 6m21.03s CPU 7m 7.82s WALL This run was terminated on: 7:55:17 14Dec2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=