Program PWSCF v.5.1.1 starts on 24Nov2015 at 17: 8:49 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 50 29 8 1846 811 126 Max 51 30 9 1853 825 131 Sum 2425 1405 409 88727 39201 6163 bravais-lattice index = 14 lattice parameter (alat) = 10.2583 a.u. unit-cell volume = 900.2903 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.258259 celldm(2)= 1.000000 celldm(3)= 0.934339 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.450848 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.450848 0.892601 0.000000 ) a(3) = ( 0.000000 0.000000 0.934339 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.505095 -0.000000 ) b(2) = ( 0.000000 1.120322 -0.000000 ) b(3) = ( 0.000000 0.000000 1.070276 ) PseudoPot. # 1 for Ge read from file: /home/autes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for O read from file: /home/autes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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 Ge 4.00 72.64000 Ge( 1.00) O 6.00 15.99940 O( 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 ) ( 0.4671694 ) 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 0.2140551), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4281102), wk = 0.0160000 k( 4) = ( 0.0000000 0.2240644 -0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2240644 0.2140551), wk = 0.0320000 k( 6) = ( 0.0000000 0.2240644 0.4281102), wk = 0.0320000 k( 7) = ( 0.0000000 0.4481288 -0.0000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.4481288 0.2140551), wk = 0.0320000 k( 9) = ( 0.0000000 0.4481288 0.4281102), wk = 0.0320000 k( 10) = ( 0.2000000 0.1010191 -0.0000000), wk = 0.0160000 k( 11) = ( 0.2000000 0.1010191 0.2140551), wk = 0.0320000 k( 12) = ( 0.2000000 0.1010191 0.4281102), wk = 0.0320000 k( 13) = ( 0.2000000 0.3250835 -0.0000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.3250835 0.2140551), wk = 0.0320000 k( 15) = ( 0.2000000 0.3250835 0.4281102), wk = 0.0320000 k( 16) = ( 0.2000000 0.5491479 -0.0000000), wk = 0.0160000 k( 17) = ( 0.2000000 0.5491479 0.2140551), wk = 0.0320000 k( 18) = ( 0.2000000 0.5491479 0.4281102), wk = 0.0320000 k( 19) = ( 0.2000000 -0.3471097 0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 -0.3471097 0.2140551), wk = 0.0320000 k( 21) = ( 0.2000000 -0.3471097 0.4281102), wk = 0.0320000 k( 22) = ( 0.2000000 -0.1230453 -0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.1230453 0.2140551), wk = 0.0320000 k( 24) = ( 0.2000000 -0.1230453 0.4281102), wk = 0.0320000 k( 25) = ( 0.4000000 0.2020382 -0.0000000), wk = 0.0160000 k( 26) = ( 0.4000000 0.2020382 0.2140551), wk = 0.0320000 k( 27) = ( 0.4000000 0.2020382 0.4281102), wk = 0.0320000 k( 28) = ( 0.4000000 0.4261026 -0.0000000), wk = 0.0160000 k( 29) = ( 0.4000000 0.4261026 0.2140551), wk = 0.0320000 k( 30) = ( 0.4000000 0.4261026 0.4281102), wk = 0.0320000 k( 31) = ( 0.4000000 0.6501670 -0.0000000), wk = 0.0160000 k( 32) = ( 0.4000000 0.6501670 0.2140551), wk = 0.0320000 k( 33) = ( 0.4000000 0.6501670 0.4281102), wk = 0.0320000 k( 34) = ( 0.4000000 -0.2460906 -0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.2460906 0.2140551), wk = 0.0320000 k( 36) = ( 0.4000000 -0.2460906 0.4281102), wk = 0.0320000 k( 37) = ( 0.4000000 -0.0220262 -0.0000000), wk = 0.0160000 k( 38) = ( 0.4000000 -0.0220262 0.2140551), wk = 0.0320000 k( 39) = ( 0.4000000 -0.0220262 0.4281102), 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: 88727 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 39201 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.18 Mb ( 208, 58) NL pseudopotentials 0.22 Mb ( 104, 140) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1848) G-vector shells 0.01 Mb ( 932) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.74 Mb ( 208, 232) Each subspace H/S matrix 0.82 Mb ( 232, 232) Each matrix 0.25 Mb ( 140, 2, 58) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 47.99716, renormalised to 48.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 40.0 secs per-process dynamical memory: 32.5 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 53.6 secs total energy = -193.19749915 Ry Harris-Foulkes estimate = -194.41025966 Ry estimated scf accuracy < 2.93332034 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.11E-03, avg # of iterations = 2.0 total cpu time spent up to now is 64.1 secs total energy = -193.62894784 Ry Harris-Foulkes estimate = -193.66073183 Ry estimated scf accuracy < 0.13207741 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.75E-04, avg # of iterations = 4.3 total cpu time spent up to now is 78.1 secs total energy = -193.64867536 Ry Harris-Foulkes estimate = -193.65220794 Ry estimated scf accuracy < 0.03402443 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.09E-05, avg # of iterations = 1.2 total cpu time spent up to now is 86.1 secs total energy = -193.64862466 Ry Harris-Foulkes estimate = -193.64982211 Ry estimated scf accuracy < 0.01198261 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.50E-05, avg # of iterations = 1.8 total cpu time spent up to now is 94.5 secs total energy = -193.64915022 Ry Harris-Foulkes estimate = -193.64918260 Ry estimated scf accuracy < 0.00026718 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.57E-07, avg # of iterations = 5.1 total cpu time spent up to now is 113.6 secs total energy = -193.64931472 Ry Harris-Foulkes estimate = -193.64934756 Ry estimated scf accuracy < 0.00008622 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.80E-07, avg # of iterations = 2.9 total cpu time spent up to now is 123.5 secs total energy = -193.64932594 Ry Harris-Foulkes estimate = -193.64932711 Ry estimated scf accuracy < 0.00000820 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.71E-08, avg # of iterations = 3.0 total cpu time spent up to now is 136.3 secs total energy = -193.64932913 Ry Harris-Foulkes estimate = -193.64932902 Ry estimated scf accuracy < 0.00000201 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.18E-09, avg # of iterations = 2.2 total cpu time spent up to now is 145.5 secs total energy = -193.64932926 Ry Harris-Foulkes estimate = -193.64932936 Ry estimated scf accuracy < 0.00000035 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.37E-10, avg # of iterations = 3.0 total cpu time spent up to now is 157.8 secs total energy = -193.64932934 Ry Harris-Foulkes estimate = -193.64932945 Ry estimated scf accuracy < 0.00000028 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.75E-10, avg # of iterations = 3.0 total cpu time spent up to now is 170.1 secs total energy = -193.64932941 Ry Harris-Foulkes estimate = -193.64932945 Ry estimated scf accuracy < 0.00000015 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.08E-10, avg # of iterations = 2.1 total cpu time spent up to now is 179.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4885 PWs) bands (ev): -13.0932 -13.0932 -12.3653 -12.3653 -10.9934 -10.9934 -9.7822 -9.7822 -9.3937 -9.3937 -9.1962 -9.1962 -4.3560 -4.3560 -3.3462 -3.3462 -2.9632 -2.9632 -0.7773 -0.7773 -0.6962 -0.6962 -0.5692 -0.5692 0.7949 0.7949 1.4171 1.4171 1.6153 1.6153 1.8864 1.8864 2.3117 2.3117 2.3582 2.3582 3.2560 3.2560 3.6353 3.6353 4.1544 4.1544 4.1980 4.1980 4.2671 4.2671 4.2998 4.2998 6.8926 6.8926 8.7913 8.7913 9.4329 9.4329 9.8469 9.8469 11.6980 11.6980 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 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 0.2141 ( 4893 PWs) bands (ev): -13.0027 -13.0027 -12.4088 -12.4088 -10.9232 -10.9232 -9.7186 -9.7186 -9.5548 -9.5548 -9.3969 -9.3969 -3.7097 -3.7097 -3.6967 -3.6967 -3.3842 -3.3842 -0.6318 -0.6318 -0.3341 -0.3341 -0.0075 -0.0075 0.8213 0.8213 1.1595 1.1595 1.2833 1.2833 1.7728 1.7728 2.1676 2.1676 2.4557 2.4557 3.4743 3.4743 3.5600 3.5600 4.0471 4.0471 4.1398 4.1398 4.2361 4.2361 4.2486 4.2486 7.4855 7.4855 8.8937 8.8937 9.7513 9.7513 10.0189 10.0189 10.6587 10.6587 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 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 0.4281 ( 4865 PWs) bands (ev): -12.7805 -12.7805 -12.5502 -12.5502 -10.6793 -10.6793 -10.1979 -10.1979 -9.5716 -9.5716 -9.4441 -9.4441 -4.0667 -4.0667 -3.9427 -3.9427 -2.2520 -2.2520 -0.7246 -0.7246 0.0487 0.0487 0.2052 0.2052 0.5432 0.5432 0.6132 0.6132 1.7569 1.7569 1.7701 1.7701 2.0263 2.0263 2.1847 2.1847 3.4690 3.4690 3.5776 3.5776 4.2044 4.2044 4.2266 4.2266 4.2635 4.2635 4.2716 4.2716 8.3038 8.3038 8.7438 8.7438 9.4022 9.4022 9.4286 9.4286 10.7422 10.7422 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2241-0.0000 ( 4918 PWs) bands (ev): -12.9976 -12.9974 -12.3784 -12.3778 -11.0096 -11.0071 -10.2323 -10.2206 -9.1837 -9.1774 -9.1165 -9.0979 -4.2707 -4.2667 -3.6654 -3.6632 -2.2809 -2.2644 -1.1255 -1.0557 -0.7661 -0.7468 -0.2583 -0.2000 0.9295 0.9453 1.2085 1.2411 1.4207 1.4488 1.7406 1.7566 2.1881 2.2032 2.6444 2.6698 3.3157 3.3191 3.5236 3.5269 3.6783 3.6915 4.1319 4.1371 4.2037 4.2059 4.3397 4.3475 7.4887 7.4911 8.9380 8.9401 9.6879 9.7071 10.0172 10.0376 11.2688 11.2788 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2241 0.2141 ( 4897 PWs) bands (ev): -12.9156 -12.9152 -12.4118 -12.4112 -10.9312 -10.9292 -10.1321 -10.1224 -9.5200 -9.5130 -9.2277 -9.2081 -3.8828 -3.8792 -3.6523 -3.6490 -2.7672 -2.7632 -0.6860 -0.6614 -0.5194 -0.4699 0.0681 0.0876 0.4636 0.4771 1.3323 1.3469 1.4515 1.4624 1.6855 1.7113 2.1846 2.1941 2.4419 2.4584 3.3399 3.3438 3.4975 3.5040 3.8248 3.8274 4.1009 4.1063 4.1768 4.1774 4.2792 4.2835 7.8627 7.8696 8.9166 8.9251 9.7405 9.7554 10.1812 10.1951 10.6028 10.6119 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2241 0.4281 ( 4893 PWs) bands (ev): -12.7192 -12.7186 -12.5249 -12.5242 -10.6670 -10.6662 -10.1734 -10.1709 -9.8409 -9.8378 -9.4992 -9.4911 -3.9250 -3.9233 -3.5179 -3.5132 -2.3460 -2.3324 -0.9952 -0.9764 -0.0278 0.0027 0.3386 0.3603 0.6214 0.6330 0.8026 0.8176 1.5667 1.5795 1.8485 1.8581 2.0734 2.0865 2.1628 2.1753 3.3360 3.3405 3.4209 3.4269 3.9582 3.9641 4.0771 4.0836 4.2547 4.2601 4.3406 4.3464 8.5178 8.5270 8.8030 8.8146 9.2318 9.2532 9.7383 9.7633 10.8922 10.9209 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4481-0.0000 ( 4918 PWs) bands (ev): -12.7816 -12.7813 -12.4450 -12.4446 -11.0291 -11.0258 -10.6838 -10.6775 -9.0983 -9.0833 -9.0130 -8.9918 -4.0730 -4.0688 -3.8350 -3.8321 -1.4411 -1.4130 -1.3038 -1.2848 -0.7349 -0.7226 0.0702 0.0960 0.3996 0.4256 0.9346 0.9465 1.6020 1.6089 1.6246 1.6494 2.3038 2.3222 2.6351 2.6578 2.9861 2.9916 3.1656 3.1743 3.7389 3.7429 3.9362 3.9395 4.2401 4.2426 4.4629 4.4642 8.4859 8.4906 9.0388 9.0449 10.0221 10.0324 10.2383 10.2535 10.8763 10.8872 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4481 0.2141 ( 4898 PWs) bands (ev): -12.7243 -12.7239 -12.4515 -12.4511 -10.9171 -10.9139 -10.5880 -10.5824 -9.4025 -9.3890 -9.2460 -9.2272 -3.8283 -3.8250 -3.5686 -3.5632 -1.8195 -1.8136 -1.0067 -0.9915 -0.6306 -0.6198 -0.3161 -0.3068 0.7082 0.7317 1.1890 1.2056 1.5167 1.5236 1.7044 1.7107 2.1741 2.1864 2.4849 2.5020 3.0964 3.0978 3.2444 3.2504 3.6934 3.6979 4.0510 4.0545 4.2130 4.2173 4.3959 4.3973 8.4599 8.4683 8.8089 8.8179 9.5243 9.5511 10.3814 10.4125 10.8827 10.8958 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4481 0.4281 ( 4902 PWs) bands (ev): -12.5980 -12.5975 -12.4937 -12.4933 -10.5861 -10.5846 -10.3075 -10.3048 -9.9854 -9.9803 -9.7503 -9.7429 -3.4287 -3.4226 -2.8537 -2.8512 -2.5096 -2.5040 -1.6287 -1.6110 -0.0122 0.0158 0.4079 0.4352 0.9333 0.9444 1.1655 1.1850 1.5173 1.5253 1.6038 1.6121 1.9053 1.9146 2.1312 2.1490 3.2097 3.2150 3.3088 3.3113 3.6864 3.6908 3.9416 3.9451 4.2684 4.2703 4.3151 4.3202 8.6975 8.7145 8.7865 8.8165 9.4132 9.4468 9.9175 9.9448 11.0975 11.1247 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1010-0.0000 ( 4918 PWs) bands (ev): -12.9976 -12.9974 -12.3784 -12.3778 -11.0096 -11.0071 -10.2323 -10.2206 -9.1837 -9.1774 -9.1165 -9.0979 -4.2707 -4.2667 -3.6654 -3.6632 -2.2809 -2.2644 -1.1255 -1.0557 -0.7661 -0.7468 -0.2583 -0.2000 0.9295 0.9453 1.2085 1.2411 1.4207 1.4488 1.7406 1.7566 2.1881 2.2032 2.6444 2.6698 3.3157 3.3191 3.5236 3.5269 3.6783 3.6915 4.1319 4.1371 4.2037 4.2059 4.3397 4.3475 7.4887 7.4911 8.9380 8.9401 9.6879 9.7071 10.0172 10.0376 11.2688 11.2788 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1010 0.2141 ( 4897 PWs) bands (ev): -12.9156 -12.9152 -12.4118 -12.4112 -10.9312 -10.9292 -10.1321 -10.1224 -9.5200 -9.5130 -9.2277 -9.2081 -3.8828 -3.8792 -3.6523 -3.6490 -2.7672 -2.7632 -0.6860 -0.6614 -0.5194 -0.4699 0.0681 0.0876 0.4636 0.4771 1.3323 1.3469 1.4515 1.4624 1.6855 1.7113 2.1846 2.1941 2.4419 2.4584 3.3399 3.3438 3.4975 3.5040 3.8248 3.8274 4.1009 4.1063 4.1768 4.1774 4.2792 4.2835 7.8627 7.8696 8.9166 8.9251 9.7405 9.7554 10.1812 10.1951 10.6028 10.6119 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1010 0.4281 ( 4893 PWs) bands (ev): -12.7192 -12.7186 -12.5249 -12.5242 -10.6670 -10.6662 -10.1734 -10.1709 -9.8409 -9.8378 -9.4992 -9.4911 -3.9250 -3.9233 -3.5179 -3.5132 -2.3460 -2.3324 -0.9952 -0.9764 -0.0278 0.0027 0.3386 0.3603 0.6214 0.6330 0.8026 0.8176 1.5667 1.5795 1.8485 1.8581 2.0734 2.0865 2.1628 2.1753 3.3360 3.3405 3.4209 3.4269 3.9582 3.9641 4.0771 4.0836 4.2547 4.2601 4.3406 4.3464 8.5178 8.5270 8.8030 8.8146 9.2318 9.2532 9.7383 9.7633 10.8922 10.9209 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3251-0.0000 ( 4898 PWs) bands (ev): -12.8637 -12.8632 -12.3947 -12.3946 -10.8639 -10.8569 -10.7923 -10.7870 -9.1147 -9.0948 -8.9923 -8.9658 -4.0163 -4.0101 -3.9460 -3.9436 -1.4223 -1.3910 -1.2775 -1.2153 -1.0659 -1.0270 0.3538 0.3700 0.3862 0.4085 0.6983 0.7007 1.6714 1.6941 2.0657 2.0710 2.1678 2.1711 2.6099 2.6392 2.7501 2.7591 3.3458 3.3559 3.6604 3.6651 4.0704 4.0721 4.3415 4.3421 4.3807 4.3831 8.1147 8.1219 9.1307 9.1327 9.9092 9.9258 9.9323 9.9384 11.0399 11.0436 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3251 0.2141 ( 4893 PWs) bands (ev): -12.7970 -12.7963 -12.4171 -12.4168 -10.7239 -10.7184 -10.7166 -10.7121 -9.4124 -9.3984 -9.2257 -9.2057 -3.8633 -3.8621 -3.5741 -3.5707 -1.9149 -1.9094 -0.8506 -0.8157 -0.7707 -0.7163 -0.4084 -0.4041 0.6037 0.6225 1.1366 1.1504 1.7441 1.7656 1.8602 1.8632 2.1080 2.1209 2.5159 2.5176 2.9450 2.9460 3.3223 3.3315 3.8717 3.8735 4.0505 4.0532 4.2346 4.2353 4.3501 4.3504 8.1493 8.1526 8.8431 8.8469 9.4639 9.4648 10.4370 10.4543 10.8611 10.8620 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3251 0.4281 ( 4900 PWs) bands (ev): -12.6422 -12.6412 -12.4969 -12.4961 -10.4615 -10.4601 -10.3249 -10.3242 -9.9899 -9.9851 -9.7640 -9.7558 -3.4946 -3.4877 -2.7907 -2.7840 -2.6249 -2.6075 -1.5717 -1.5508 -0.0170 0.0241 0.2698 0.3045 0.8343 0.8552 0.8970 0.8997 1.6968 1.7090 1.7347 1.7400 2.0339 2.0625 2.0815 2.1023 3.2259 3.2285 3.3524 3.3535 3.9964 3.9996 4.0468 4.0480 4.0864 4.0926 4.2749 4.2834 8.4925 8.5021 8.6935 8.6977 9.3175 9.3313 10.1785 10.1955 10.8510 10.8741 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5491-0.0000 ( 4896 PWs) bands (ev): -12.6779 -12.6773 -12.4410 -12.4409 -11.3192 -11.3154 -10.5362 -10.5272 -9.0864 -9.0756 -9.0416 -9.0356 -4.0983 -4.0951 -3.6896 -3.6847 -1.3646 -1.3323 -1.0071 -0.9889 -0.7466 -0.7436 -0.2616 -0.2458 0.0894 0.1274 1.0390 1.0786 1.6073 1.6323 2.0356 2.0599 2.2732 2.2864 2.3931 2.4140 2.6940 2.7006 3.2996 3.3044 3.6305 3.6372 4.1948 4.1985 4.2242 4.2268 4.4436 4.4459 8.7725 8.7835 9.1311 9.1384 9.6535 9.6624 10.3965 10.4014 10.6782 10.6938 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5491 0.2141 ( 4904 PWs) bands (ev): -12.6347 -12.6340 -12.4431 -12.4429 -11.1730 -11.1700 -10.4571 -10.4495 -9.3978 -9.3837 -9.2930 -9.2748 -3.7472 -3.7418 -3.5242 -3.5197 -1.5166 -1.5086 -1.0116 -1.0030 -0.7813 -0.7625 -0.5116 -0.4891 0.6365 0.6466 1.1605 1.1815 1.6395 1.6490 1.7840 1.7973 2.2245 2.2525 2.3642 2.3925 2.8737 2.8859 3.3105 3.3144 3.7578 3.7633 4.1216 4.1246 4.2196 4.2211 4.3672 4.3689 8.5673 8.5744 8.8705 8.8789 9.2603 9.2765 10.5023 10.5133 10.9169 10.9292 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5491 0.4281 ( 4884 PWs) bands (ev): -12.5419 -12.5411 -12.4689 -12.4685 -10.7451 -10.7446 -10.2278 -10.2237 -10.0578 -10.0518 -9.7594 -9.7526 -3.1748 -3.1682 -2.8553 -2.8462 -2.4034 -2.3934 -1.8615 -1.8503 0.1081 0.1295 0.3442 0.3635 0.9097 0.9307 1.1393 1.1646 1.4515 1.4646 1.6870 1.7033 1.9407 1.9798 2.0635 2.0901 3.1777 3.1841 3.3520 3.3543 3.8102 3.8166 3.9473 3.9503 4.1768 4.1792 4.2056 4.2115 8.5323 8.5444 8.7961 8.8074 9.4487 9.4630 10.1261 10.1323 10.8339 10.8478 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3471 0.0000 ( 4894 PWs) bands (ev): -12.7704 -12.7703 -12.4047 -12.4037 -11.3985 -11.3964 -10.1575 -10.1446 -9.2167 -9.2058 -9.1197 -9.1080 -4.2619 -4.2583 -3.4223 -3.4193 -1.9441 -1.9309 -1.2179 -1.1532 -0.5638 -0.5199 -0.1916 -0.1462 0.4466 0.4652 1.0199 1.0379 1.5304 1.5690 1.8325 1.8658 2.1106 2.1261 2.6350 2.6545 3.0460 3.0612 3.4276 3.4308 3.7100 3.7124 4.0927 4.0971 4.1537 4.1563 4.3976 4.4049 8.2950 8.2989 9.0618 9.0718 10.1451 10.1764 10.2093 10.2223 10.6308 10.6473 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3471 0.2141 ( 4903 PWs) bands (ev): -12.7101 -12.7099 -12.4164 -12.4155 -11.2801 -11.2784 -10.0868 -10.0759 -9.5458 -9.5392 -9.2700 -9.2515 -3.7705 -3.7638 -3.5328 -3.5261 -2.4921 -2.4858 -0.7063 -0.6787 -0.3371 -0.3332 0.0358 0.0521 0.4595 0.4874 1.0629 1.0819 1.4840 1.5096 1.7439 1.7623 2.0870 2.0921 2.3661 2.3839 3.1028 3.1152 3.4625 3.4657 3.7895 3.7925 4.0486 4.0522 4.1398 4.1431 4.3360 4.3376 8.5273 8.5367 8.9591 8.9691 9.5951 9.6258 10.2194 10.2412 10.8308 10.8570 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3471 0.4281 ( 4893 PWs) bands (ev): -12.5785 -12.5778 -12.4680 -12.4670 -10.9090 -10.9080 -10.2955 -10.2925 -9.8366 -9.8328 -9.5402 -9.5328 -3.6757 -3.6730 -3.2736 -3.2662 -2.3982 -2.3860 -1.1551 -1.1403 0.1632 0.1935 0.4830 0.5012 0.9307 0.9404 1.1047 1.1204 1.4153 1.4309 1.5360 1.5516 1.8889 1.9050 2.0883 2.0961 3.2423 3.2533 3.3780 3.3826 3.7625 3.7674 3.8671 3.8723 4.2340 4.2368 4.3222 4.3245 8.6671 8.6823 8.9000 8.9220 9.4161 9.4275 9.7987 9.8134 10.9319 10.9628 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1230-0.0000 ( 4917 PWs) bands (ev): -12.9602 -12.9602 -12.3703 -12.3691 -11.2308 -11.2299 -9.7913 -9.7899 -9.4181 -9.4106 -9.1773 -9.1658 -4.3501 -4.3470 -3.2129 -3.2086 -2.7393 -2.7367 -0.8002 -0.7905 -0.6824 -0.6657 -0.3921 -0.3917 0.6297 0.6362 1.1602 1.1916 1.5735 1.6033 1.7984 1.8027 2.2541 2.2936 2.4996 2.5065 3.5111 3.5234 3.6724 3.6759 3.7468 3.7508 3.9870 3.9885 4.1550 4.1560 4.2683 4.2684 7.5597 7.5635 8.9671 8.9747 9.7720 9.7814 10.1273 10.1518 11.0072 11.0077 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1230 0.2141 ( 4899 PWs) bands (ev): -12.8793 -12.8790 -12.4007 -12.3995 -11.1386 -11.1383 -9.7373 -9.7360 -9.6161 -9.6117 -9.3708 -9.3627 -3.7859 -3.7805 -3.4882 -3.4812 -3.1954 -3.1933 -0.4849 -0.4825 -0.2137 -0.1981 -0.0981 -0.0746 0.6960 0.6993 1.1042 1.1231 1.3387 1.3467 1.5944 1.6091 2.2799 2.2943 2.3446 2.3509 3.4025 3.4100 3.6640 3.6646 3.8870 3.8896 3.8995 3.9013 4.1526 4.1539 4.2415 4.2424 8.0314 8.0316 9.0345 9.0482 9.8503 9.8576 10.2315 10.2334 10.3861 10.4129 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1230 0.4281 ( 4879 PWs) bands (ev): -12.6884 -12.6876 -12.5049 -12.5038 -10.8365 -10.8357 -10.2858 -10.2847 -9.6037 -9.6031 -9.4662 -9.4647 -3.9268 -3.9254 -3.7755 -3.7740 -2.2647 -2.2645 -0.8204 -0.8175 0.1916 0.1998 0.4741 0.4780 0.5100 0.5123 0.8848 0.8919 1.4713 1.4954 1.6521 1.6575 2.1291 2.1313 2.1479 2.1516 3.3953 3.4030 3.5389 3.5449 3.7979 3.7991 3.8285 3.8304 4.3335 4.3350 4.3945 4.3969 8.6877 8.7008 8.8872 8.9026 9.2782 9.2937 9.4488 9.4638 11.0265 11.0592 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2020-0.0000 ( 4918 PWs) bands (ev): -12.7816 -12.7813 -12.4450 -12.4446 -11.0291 -11.0258 -10.6838 -10.6775 -9.0983 -9.0833 -9.0130 -8.9918 -4.0730 -4.0688 -3.8350 -3.8321 -1.4411 -1.4130 -1.3038 -1.2848 -0.7349 -0.7226 0.0702 0.0960 0.3996 0.4256 0.9346 0.9465 1.6020 1.6089 1.6246 1.6494 2.3038 2.3222 2.6351 2.6578 2.9861 2.9916 3.1656 3.1743 3.7389 3.7429 3.9362 3.9395 4.2401 4.2426 4.4629 4.4642 8.4859 8.4906 9.0388 9.0449 10.0221 10.0324 10.2383 10.2535 10.8763 10.8872 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2020 0.2141 ( 4898 PWs) bands (ev): -12.7243 -12.7239 -12.4515 -12.4511 -10.9171 -10.9139 -10.5880 -10.5824 -9.4025 -9.3890 -9.2460 -9.2272 -3.8283 -3.8250 -3.5686 -3.5632 -1.8195 -1.8136 -1.0067 -0.9915 -0.6306 -0.6198 -0.3161 -0.3068 0.7082 0.7317 1.1890 1.2056 1.5167 1.5236 1.7044 1.7107 2.1741 2.1864 2.4849 2.5020 3.0964 3.0978 3.2444 3.2504 3.6934 3.6979 4.0510 4.0545 4.2130 4.2173 4.3959 4.3973 8.4599 8.4683 8.8089 8.8179 9.5243 9.5511 10.3814 10.4125 10.8827 10.8958 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2020 0.4281 ( 4902 PWs) bands (ev): -12.5980 -12.5975 -12.4937 -12.4933 -10.5861 -10.5846 -10.3075 -10.3048 -9.9854 -9.9803 -9.7503 -9.7429 -3.4287 -3.4226 -2.8537 -2.8512 -2.5096 -2.5040 -1.6287 -1.6110 -0.0122 0.0158 0.4079 0.4352 0.9333 0.9444 1.1655 1.1850 1.5173 1.5253 1.6038 1.6121 1.9053 1.9146 2.1312 2.1490 3.2097 3.2150 3.3088 3.3113 3.6864 3.6908 3.9416 3.9451 4.2684 4.2703 4.3151 4.3202 8.6975 8.7145 8.7865 8.8165 9.4132 9.4468 9.9175 9.9448 11.0975 11.1247 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4261-0.0000 ( 4896 PWs) bands (ev): -12.6779 -12.6773 -12.4410 -12.4409 -11.3192 -11.3154 -10.5362 -10.5272 -9.0864 -9.0756 -9.0416 -9.0356 -4.0983 -4.0951 -3.6896 -3.6847 -1.3646 -1.3323 -1.0071 -0.9889 -0.7466 -0.7436 -0.2616 -0.2458 0.0894 0.1274 1.0390 1.0786 1.6073 1.6323 2.0356 2.0599 2.2732 2.2864 2.3931 2.4140 2.6940 2.7006 3.2996 3.3044 3.6305 3.6372 4.1948 4.1985 4.2242 4.2268 4.4436 4.4459 8.7725 8.7835 9.1311 9.1384 9.6535 9.6624 10.3965 10.4014 10.6782 10.6938 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4261 0.2141 ( 4904 PWs) bands (ev): -12.6347 -12.6340 -12.4431 -12.4429 -11.1730 -11.1700 -10.4571 -10.4495 -9.3978 -9.3837 -9.2930 -9.2748 -3.7472 -3.7418 -3.5242 -3.5197 -1.5166 -1.5086 -1.0116 -1.0030 -0.7813 -0.7625 -0.5116 -0.4891 0.6365 0.6466 1.1605 1.1815 1.6395 1.6490 1.7840 1.7973 2.2245 2.2525 2.3642 2.3925 2.8737 2.8859 3.3105 3.3144 3.7578 3.7633 4.1216 4.1246 4.2196 4.2211 4.3672 4.3689 8.5673 8.5744 8.8705 8.8789 9.2603 9.2765 10.5023 10.5133 10.9169 10.9292 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4261 0.4281 ( 4884 PWs) bands (ev): -12.5419 -12.5411 -12.4689 -12.4685 -10.7451 -10.7446 -10.2278 -10.2237 -10.0578 -10.0518 -9.7594 -9.7526 -3.1748 -3.1682 -2.8553 -2.8462 -2.4034 -2.3934 -1.8615 -1.8503 0.1081 0.1295 0.3442 0.3635 0.9097 0.9307 1.1393 1.1646 1.4515 1.4646 1.6870 1.7033 1.9407 1.9798 2.0635 2.0901 3.1777 3.1841 3.3520 3.3543 3.8102 3.8166 3.9473 3.9503 4.1768 4.1792 4.2056 4.2115 8.5323 8.5444 8.7961 8.8074 9.4487 9.4630 10.1261 10.1323 10.8339 10.8478 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6502-0.0000 ( 4906 PWs) bands (ev): -12.5626 -12.5620 -12.4037 -12.4035 -11.7103 -11.7087 -10.1170 -10.1039 -9.2009 -9.1761 -9.1717 -9.1612 -4.2335 -4.2312 -3.2726 -3.2702 -1.6829 -1.6676 -1.1530 -1.0880 -0.4934 -0.4588 -0.4177 -0.3664 0.1582 0.1761 1.0783 1.0993 1.6447 1.6526 1.8867 1.8920 2.1108 2.1212 2.6373 2.6465 2.7056 2.7256 3.3661 3.3684 3.6274 3.6372 4.0406 4.0419 4.3056 4.3105 4.5797 4.5816 8.8502 8.8509 9.0664 9.0777 9.6914 9.6935 10.3301 10.3345 10.7844 10.7879 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6502 0.2141 ( 4913 PWs) bands (ev): -12.5352 -12.5346 -12.4067 -12.4066 -11.5466 -11.5455 -10.0517 -10.0407 -9.5682 -9.5603 -9.3079 -9.2889 -3.6781 -3.6747 -3.4463 -3.4427 -2.2951 -2.2896 -0.5624 -0.5067 -0.3661 -0.3481 -0.1301 -0.1038 0.1861 0.2089 1.1795 1.1965 1.6179 1.6207 1.7697 1.7785 1.9292 1.9403 2.5207 2.5234 2.8013 2.8101 3.3458 3.3464 3.7460 3.7504 4.0711 4.0718 4.2256 4.2278 4.4669 4.4677 8.8333 8.8487 9.0047 9.0123 9.2537 9.2574 10.3498 10.3560 10.9379 10.9408 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6502 0.4281 ( 4891 PWs) bands (ev): -12.4755 -12.4750 -12.4265 -12.4262 -11.0722 -11.0718 -10.3525 -10.3492 -9.8562 -9.8521 -9.5716 -9.5644 -3.4694 -3.4671 -3.0621 -3.0537 -2.4891 -2.4776 -1.2539 -1.2439 0.4152 0.4446 0.4449 0.4799 0.7284 0.7325 1.2529 1.2683 1.4619 1.4741 1.5525 1.5675 1.8438 1.8512 1.9915 1.9958 3.1159 3.1242 3.3201 3.3224 3.8153 3.8195 3.9750 3.9805 4.1233 4.1250 4.2384 4.2393 8.4966 8.4968 8.8125 8.8258 9.6338 9.6411 10.2481 10.2521 10.5622 10.5693 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2461-0.0000 ( 4897 PWs) bands (ev): -12.6370 -12.6369 -12.3777 -12.3770 -11.7072 -11.7067 -9.8118 -9.8110 -9.3877 -9.3809 -9.2058 -9.1965 -4.3025 -4.3007 -2.9939 -2.9919 -2.3129 -2.3098 -0.8999 -0.8933 -0.7575 -0.7381 0.2215 0.2314 0.3410 0.3611 0.5590 0.5643 1.5977 1.6108 2.0014 2.0036 2.0155 2.0316 2.7347 2.7371 2.9064 2.9156 3.4891 3.4906 3.6731 3.6738 3.7896 3.7898 4.4034 4.4037 4.5396 4.5403 8.4708 8.4738 9.1676 9.1778 9.9691 9.9717 10.2575 10.2726 10.8913 10.9067 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2461 0.2141 ( 4897 PWs) bands (ev): -12.5930 -12.5928 -12.3870 -12.3863 -11.5623 -11.5622 -9.7696 -9.7689 -9.6379 -9.6352 -9.3991 -9.3940 -3.7022 -3.6991 -3.3106 -3.3067 -2.8646 -2.8627 -0.3662 -0.3626 -0.1471 -0.1165 0.1921 0.2042 0.4610 0.4953 0.5657 0.5679 1.6131 1.6180 1.8077 1.8122 1.8606 1.8712 2.4339 2.4372 2.9530 2.9603 3.4340 3.4341 3.7327 3.7342 3.9028 3.9028 4.3144 4.3148 4.4637 4.4639 8.8197 8.8201 9.0529 9.0612 9.5190 9.5209 10.2690 10.2723 10.7474 10.7762 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2461 0.4281 ( 4918 PWs) bands (ev): -12.5011 -12.5004 -12.4246 -12.4238 -11.1222 -11.1215 -10.4201 -10.4193 -9.6564 -9.6560 -9.5151 -9.5143 -3.6410 -3.6402 -3.4731 -3.4720 -2.3245 -2.3244 -0.9500 -0.9469 0.4982 0.5043 0.5719 0.5880 0.9268 0.9366 1.0021 1.0154 1.4216 1.4259 1.5414 1.5699 1.8138 1.8208 1.8757 1.8905 3.1759 3.1791 3.3286 3.3292 3.7137 3.7156 3.8416 3.8452 4.2588 4.2589 4.3469 4.3476 8.6757 8.6789 8.7053 8.7077 9.6753 9.6794 10.0873 10.0927 10.7823 10.8070 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0220-0.0000 ( 4894 PWs) bands (ev): -12.7704 -12.7703 -12.4047 -12.4037 -11.3985 -11.3964 -10.1575 -10.1446 -9.2167 -9.2058 -9.1197 -9.1080 -4.2619 -4.2583 -3.4223 -3.4193 -1.9441 -1.9309 -1.2179 -1.1532 -0.5638 -0.5199 -0.1916 -0.1462 0.4466 0.4652 1.0199 1.0379 1.5304 1.5690 1.8325 1.8658 2.1106 2.1261 2.6350 2.6545 3.0460 3.0612 3.4276 3.4308 3.7100 3.7124 4.0927 4.0971 4.1537 4.1563 4.3976 4.4049 8.2950 8.2989 9.0618 9.0718 10.1451 10.1764 10.2093 10.2223 10.6308 10.6473 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0220 0.2141 ( 4903 PWs) bands (ev): -12.7101 -12.7099 -12.4164 -12.4155 -11.2801 -11.2784 -10.0868 -10.0759 -9.5458 -9.5392 -9.2700 -9.2515 -3.7705 -3.7638 -3.5328 -3.5261 -2.4921 -2.4858 -0.7063 -0.6787 -0.3371 -0.3332 0.0358 0.0521 0.4595 0.4874 1.0629 1.0819 1.4840 1.5096 1.7439 1.7623 2.0870 2.0921 2.3661 2.3839 3.1028 3.1152 3.4625 3.4657 3.7895 3.7925 4.0486 4.0522 4.1398 4.1431 4.3360 4.3376 8.5273 8.5367 8.9591 8.9691 9.5951 9.6258 10.2194 10.2412 10.8308 10.8570 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0220 0.4281 ( 4893 PWs) bands (ev): -12.5785 -12.5778 -12.4680 -12.4670 -10.9090 -10.9080 -10.2955 -10.2925 -9.8366 -9.8328 -9.5402 -9.5328 -3.6757 -3.6730 -3.2736 -3.2662 -2.3982 -2.3860 -1.1551 -1.1403 0.1632 0.1935 0.4830 0.5012 0.9307 0.9404 1.1047 1.1204 1.4153 1.4309 1.5360 1.5516 1.8889 1.9050 2.0883 2.0961 3.2423 3.2533 3.3780 3.3826 3.7625 3.7674 3.8671 3.8723 4.2340 4.2368 4.3222 4.3245 8.6671 8.6823 8.9000 8.9220 9.4161 9.4275 9.7987 9.8134 10.9319 10.9628 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.5138 ev ! total energy = -193.64932943 Ry Harris-Foulkes estimate = -193.64932943 Ry estimated scf accuracy < 5.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -46.47107747 Ry hartree contribution = 49.64595838 Ry xc contribution = -64.49237090 Ry ewald contribution = -132.33183945 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file Ge2N2O.save init_run : 11.08s CPU 22.93s WALL ( 1 calls) electrons : 134.67s CPU 139.37s WALL ( 1 calls) Called by init_run: wfcinit : 3.86s CPU 5.99s WALL ( 1 calls) potinit : 0.62s CPU 1.65s WALL ( 1 calls) Called by electrons: c_bands : 117.50s CPU 119.03s WALL ( 12 calls) sum_band : 15.28s CPU 16.31s WALL ( 12 calls) v_of_rho : 0.49s CPU 1.19s WALL ( 13 calls) v_h : 0.01s CPU 0.02s WALL ( 13 calls) v_xc : 0.47s CPU 0.79s WALL ( 13 calls) newd : 1.03s CPU 1.36s WALL ( 13 calls) mix_rho : 0.46s CPU 1.60s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.33s WALL ( 975 calls) cegterg : 114.23s CPU 115.57s WALL ( 468 calls) Called by sum_band: sum_band:bec : 0.85s CPU 1.02s WALL ( 468 calls) addusdens : 0.50s CPU 0.50s WALL ( 12 calls) Called by *egterg: h_psi : 60.82s CPU 62.79s WALL ( 1782 calls) s_psi : 4.86s CPU 4.97s WALL ( 1782 calls) g_psi : 0.15s CPU 0.13s WALL ( 1275 calls) cdiaghg : 29.49s CPU 29.28s WALL ( 1743 calls) cegterg:over : 9.70s CPU 9.36s WALL ( 1275 calls) cegterg:upda : 1.64s CPU 2.11s WALL ( 1275 calls) cegterg:last : 0.86s CPU 1.03s WALL ( 468 calls) Called by h_psi: h_psi:vloc : 47.77s CPU 48.54s WALL ( 1782 calls) h_psi:vnl : 12.95s CPU 14.05s WALL ( 1782 calls) add_vuspsi : 3.72s CPU 4.37s WALL ( 1782 calls) General routines calbec : 12.55s CPU 12.86s WALL ( 2250 calls) fft : 0.79s CPU 1.55s WALL ( 387 calls) ffts : 0.06s CPU 0.05s WALL ( 100 calls) fftw : 53.49s CPU 54.03s WALL ( 342848 calls) interpolate : 0.15s CPU 0.15s WALL ( 100 calls) Parallel routines fft_scatter : 34.80s CPU 35.19s WALL ( 343335 calls) PWSCF : 2m35.55s CPU 3m26.40s WALL This run was terminated on: 17:12:15 24Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=