Program PWSCF v.5.4.0 starts on 12Feb2017 at 3:59:59 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 116 116 33 4367 4367 661 Max 117 117 34 4370 4370 663 Sum 4191 4191 1191 157251 157251 23837 bravais-lattice index = 14 lattice parameter (alat) = 11.3896 a.u. unit-cell volume = 1113.9351 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 4 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.389643 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.414452 celldm(5)= -0.414452 celldm(6)= -0.171096 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.171096 0.985254 0.000000 ) a(3) = ( -0.414452 -0.492627 0.765211 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.173656 0.653415 ) b(2) = ( 0.000000 1.014966 0.653415 ) b(3) = ( 0.000000 0.000000 1.306829 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 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 Pb read from file: /users/gautes/Pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 75f9fe62f948a5acf869e43db2c29526 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 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. # 4 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) S 6.00 32.06500 S( 1.00) Pb 14.00 207.20000 Pb( 1.00) Li 3.00 6.94100 Li( 1.00) 2 Sym. Ops. (no inversion) found 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 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( 1 0 0 ) ( 0 1 0 ) ( -1 -1 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s 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 and the name of the first element: E 1 identity -E -1 identity E s 2 inv. 180 deg rotation - cart. axis [0,0,1] -s -2 inv. 180 deg rotation - cart. axis [0,0,1] E 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 0.2613658), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.5227317), wk = 0.0160000 k( 4) = ( 0.0000000 0.2029932 0.1306829), wk = 0.0320000 k( 5) = ( 0.0000000 0.2029932 0.3920488), wk = 0.0320000 k( 6) = ( 0.0000000 0.2029932 0.6534146), wk = 0.0160000 k( 7) = ( 0.0000000 0.4059865 0.2613658), wk = 0.0320000 k( 8) = ( 0.0000000 0.4059865 0.5227317), wk = 0.0320000 k( 9) = ( 0.0000000 0.4059865 0.0000000), wk = 0.0160000 k( 10) = ( 0.2000000 0.0347312 0.1306829), wk = 0.0320000 k( 11) = ( 0.2000000 0.0347312 0.3920488), wk = 0.0320000 k( 12) = ( 0.2000000 0.0347312 0.6534146), wk = 0.0160000 k( 13) = ( 0.2000000 0.2377245 0.2613658), wk = 0.0320000 k( 14) = ( 0.2000000 0.2377245 0.5227317), wk = 0.0320000 k( 15) = ( 0.2000000 0.2377245 0.0000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.4407177 0.3920488), wk = 0.0320000 k( 17) = ( 0.2000000 0.4407177 0.6534146), wk = 0.0160000 k( 18) = ( 0.2000000 0.4407177 -0.1306829), wk = 0.0320000 k( 19) = ( 0.2000000 -0.3712553 -0.1306829), wk = 0.0320000 k( 20) = ( 0.2000000 -0.3712553 0.3920488), wk = 0.0320000 k( 21) = ( 0.2000000 -0.3712553 -0.6534146), wk = 0.0160000 k( 22) = ( 0.2000000 -0.1682620 0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.1682620 0.2613658), wk = 0.0320000 k( 24) = ( 0.2000000 -0.1682620 0.5227317), wk = 0.0320000 k( 25) = ( 0.4000000 0.0694625 0.2613658), wk = 0.0320000 k( 26) = ( 0.4000000 0.0694625 0.5227317), wk = 0.0320000 k( 27) = ( 0.4000000 0.0694625 0.0000000), wk = 0.0160000 k( 28) = ( 0.4000000 0.2724557 0.3920488), wk = 0.0320000 k( 29) = ( 0.4000000 0.2724557 0.6534146), wk = 0.0160000 k( 30) = ( 0.4000000 0.2724557 -0.1306829), wk = 0.0320000 k( 31) = ( 0.4000000 0.4754490 0.5227317), wk = 0.0320000 k( 32) = ( 0.4000000 0.4754490 1.0454634), wk = 0.0320000 k( 33) = ( 0.4000000 0.4754490 0.0000000), wk = 0.0160000 k( 34) = ( 0.4000000 -0.3365240 0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.3365240 0.2613658), wk = 0.0320000 k( 36) = ( 0.4000000 -0.3365240 0.5227317), wk = 0.0320000 k( 37) = ( 0.4000000 -0.1335308 0.1306829), wk = 0.0320000 k( 38) = ( 0.4000000 -0.1335308 0.3920488), wk = 0.0320000 k( 39) = ( 0.4000000 -0.1335308 0.6534146), wk = 0.0160000 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 = 0.0320000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0320000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0160000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0320000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0320000 k( 9) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0160000 k( 10) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0320000 k( 11) = ( 0.2000000 -0.0000000 0.2000000), wk = 0.0320000 k( 12) = ( 0.2000000 -0.0000000 0.4000000), wk = 0.0160000 k( 13) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0320000 k( 14) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0320000 k( 15) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0320000 k( 17) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0160000 k( 18) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0320000 k( 19) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0320000 k( 20) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0320000 k( 21) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0160000 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 = 0.0320000 k( 26) = ( 0.4000000 -0.0000000 0.2000000), wk = 0.0320000 k( 27) = ( 0.4000000 -0.0000000 -0.2000000), wk = 0.0160000 k( 28) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0320000 k( 29) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0160000 k( 30) = ( 0.4000000 0.2000000 -0.4000000), wk = 0.0320000 k( 31) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0320000 k( 32) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0320000 k( 33) = ( 0.4000000 0.4000000 -0.4000000), wk = 0.0160000 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 = 0.0320000 k( 38) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0320000 k( 39) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0160000 Dense grid: 157251 G-vectors FFT dimensions: ( 75, 75, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.97 Mb ( 1098, 58) NL pseudopotentials 1.78 Mb ( 549, 212) Each V/rho on FFT grid 0.26 Mb ( 16875) Each G-vector array 0.03 Mb ( 4370) G-vector shells 0.02 Mb ( 2041) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.89 Mb ( 1098, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.38 Mb ( 212, 2, 58) Arrays for rho mixing 2.06 Mb ( 16875, 8) Initial potential from superposition of free atoms starting charge 47.98892, renormalised to 48.00000 Starting wfc are 78 randomized atomic wfcs total cpu time spent up to now is 12.9 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 total cpu time spent up to now is 32.4 secs total energy = -260.49130785 Ry Harris-Foulkes estimate = -260.86874523 Ry estimated scf accuracy < 0.54366423 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-03, avg # of iterations = 3.7 total cpu time spent up to now is 55.3 secs total energy = -260.65614750 Ry Harris-Foulkes estimate = -260.81662221 Ry estimated scf accuracy < 0.29892435 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.23E-04, avg # of iterations = 2.0 total cpu time spent up to now is 74.5 secs total energy = -260.72339108 Ry Harris-Foulkes estimate = -260.72402657 Ry estimated scf accuracy < 0.00343042 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.15E-06, avg # of iterations = 7.5 total cpu time spent up to now is 102.5 secs total energy = -260.72448304 Ry Harris-Foulkes estimate = -260.72458287 Ry estimated scf accuracy < 0.00026141 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.45E-07, avg # of iterations = 2.6 total cpu time spent up to now is 122.8 secs total energy = -260.72452714 Ry Harris-Foulkes estimate = -260.72454056 Ry estimated scf accuracy < 0.00003482 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.25E-08, avg # of iterations = 3.0 total cpu time spent up to now is 143.3 secs total energy = -260.72453677 Ry Harris-Foulkes estimate = -260.72454247 Ry estimated scf accuracy < 0.00001324 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-08, avg # of iterations = 2.0 total cpu time spent up to now is 162.5 secs total energy = -260.72454003 Ry Harris-Foulkes estimate = -260.72453999 Ry estimated scf accuracy < 0.00000026 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.44E-10, avg # of iterations = 3.0 total cpu time spent up to now is 185.1 secs total energy = -260.72454015 Ry Harris-Foulkes estimate = -260.72454014 Ry estimated scf accuracy < 0.00000004 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-11, avg # of iterations = 2.0 total cpu time spent up to now is 205.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 19627 PWs) bands (ev): -39.6477 -39.6477 -39.6473 -39.6473 -12.5835 -12.5835 -12.5828 -12.5828 -10.0340 -10.0340 -10.0222 -10.0222 -10.0190 -10.0190 -8.5524 -8.5524 -6.4618 -6.4618 -6.4612 -6.4612 -6.2304 -6.2304 -2.8859 -2.8859 -0.3526 -0.3526 0.4957 0.4957 0.8382 0.8382 0.8592 0.8592 2.1191 2.1191 2.3676 2.3676 2.9333 2.9333 3.6077 3.6077 3.8485 3.8485 3.8711 3.8711 4.2450 4.2450 4.3080 4.3080 8.2043 8.2043 8.7715 8.7715 9.6621 9.6621 10.0732 10.0732 10.1131 10.1131 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 0.2614 ( 19700 PWs) bands (ev): -39.6477 -39.6477 -39.6474 -39.6474 -12.5839 -12.5830 -12.5828 -12.5812 -10.0357 -10.0302 -10.0253 -10.0213 -10.0169 -10.0157 -8.4424 -8.4383 -6.6006 -6.5988 -6.4620 -6.4619 -6.3438 -6.3406 -2.7501 -2.7494 -0.9420 -0.9348 0.5936 0.6998 0.8205 0.8213 1.3475 1.3643 2.1528 2.1729 2.8521 2.9392 3.1517 3.1651 3.6316 3.6362 3.7840 3.7934 3.8289 3.8615 4.2259 4.2353 4.2670 4.2821 7.6541 8.1900 8.4180 8.5842 9.1554 9.3767 9.6078 9.6234 10.1631 10.1674 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 0.5227 ( 19686 PWs) bands (ev): -39.6477 -39.6477 -39.6474 -39.6474 -12.5828 -12.5825 -12.5822 -12.5809 -10.0335 -10.0272 -10.0263 -10.0258 -10.0134 -10.0119 -8.2159 -8.2111 -6.7551 -6.7540 -6.6221 -6.6215 -6.4620 -6.4615 -2.6566 -2.6555 -1.4549 -1.4480 0.7449 0.7461 1.4273 1.5418 2.1242 2.1452 2.3234 2.3501 2.8721 2.9000 3.1602 3.1661 3.3735 3.3890 3.6250 3.6382 3.9412 3.9584 4.2684 4.2726 4.3724 4.3888 7.1371 7.8523 8.1144 8.4943 8.7066 8.9997 9.3054 9.3228 9.5413 9.6316 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 0.2030 0.1307 ( 19655 PWs) bands (ev): -39.6477 -39.6477 -39.6474 -39.6474 -12.5836 -12.5833 -12.5827 -12.5812 -10.0334 -10.0312 -10.0238 -10.0205 -10.0174 -10.0159 -8.4525 -8.4504 -6.5849 -6.5795 -6.5002 -6.4970 -6.3103 -6.3028 -2.7690 -2.7682 -0.8505 -0.8471 0.5976 0.6818 0.9783 0.9911 1.1456 1.1540 2.2453 2.3629 2.6082 2.7272 2.8854 2.9298 3.4899 3.5019 3.8926 3.9418 4.0153 4.0184 4.1578 4.1943 4.3358 4.3572 7.9439 8.0412 8.5493 8.6350 9.2543 9.3425 9.6883 9.8179 9.9553 9.9709 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 0.2030 0.3920 ( 19676 PWs) bands (ev): -39.6477 -39.6477 -39.6474 -39.6474 -12.5835 -12.5827 -12.5821 -12.5804 -10.0334 -10.0285 -10.0242 -10.0209 -10.0152 -10.0133 -8.2763 -8.2710 -6.7690 -6.7658 -6.5307 -6.5256 -6.4542 -6.4441 -2.5285 -2.5256 -1.4904 -1.4821 0.8005 0.8646 1.0343 1.0811 1.8344 1.8385 2.2860 2.3436 2.9676 3.0229 3.1988 3.2089 3.3464 3.3887 3.7991 3.8171 4.0499 4.0923 4.2083 4.2193 4.4600 4.4746 7.1097 7.6802 8.1772 8.4145 8.7236 8.9842 9.2572 9.4614 9.9610 10.0803 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 0.2030 0.6534 ( 19669 PWs) bands (ev): -39.6476 -39.6476 -39.6474 -39.6474 -12.5828 -12.5822 -12.5816 -12.5809 -10.0297 -10.0288 -10.0259 -10.0218 -10.0134 -10.0130 -8.1407 -8.1397 -6.7674 -6.7618 -6.7248 -6.7247 -6.4981 -6.4900 -2.4751 -2.4715 -1.7158 -1.7098 0.8942 0.8968 1.7497 1.8107 1.8303 1.8530 2.6714 2.7178 2.7574 2.7877 3.1514 3.1706 3.2028 3.2096 3.7140 3.7177 4.1473 4.1558 4.1674 4.1869 4.2906 4.3013 7.4062 7.4625 8.1035 8.1958 8.8378 8.9233 9.2187 9.2191 9.7172 9.7347 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 0.4060 0.2614 ( 19668 PWs) bands (ev): -39.6476 -39.6476 -39.6475 -39.6475 -12.5833 -12.5829 -12.5814 -12.5802 -10.0309 -10.0293 -10.0212 -10.0191 -10.0151 -10.0130 -8.2396 -8.2379 -6.8979 -6.8942 -6.5271 -6.5247 -6.3923 -6.3880 -2.3699 -2.3681 -1.6551 -1.6515 0.6819 0.7185 1.3465 1.3539 1.7718 1.7977 2.1395 2.2054 2.9203 2.9543 3.0330 3.0945 3.6560 3.6803 3.7965 3.8592 3.8847 3.9195 4.2831 4.3040 4.7480 4.7516 7.2150 7.2707 8.1396 8.1556 8.4483 8.4931 9.4006 9.5365 9.9916 10.0562 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 0.4060 0.5227 ( 19649 PWs) bands (ev): -39.6476 -39.6476 -39.6475 -39.6475 -12.5832 -12.5824 -12.5809 -12.5806 -10.0308 -10.0276 -10.0204 -10.0185 -10.0152 -10.0145 -8.1577 -8.1553 -6.9108 -6.9081 -6.5969 -6.5956 -6.4605 -6.4573 -2.2440 -2.2423 -1.8889 -1.8790 0.9276 0.9515 1.3959 1.4222 1.9040 1.9204 2.2756 2.3012 2.7874 2.8249 3.2283 3.2665 3.5123 3.5419 3.6853 3.7195 4.0782 4.0981 4.1991 4.2271 4.6934 4.7037 6.9109 7.1687 7.9329 8.1749 8.5688 8.7854 9.4982 9.5974 9.8183 10.0312 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 0.4060 0.0000 ( 19679 PWs) bands (ev): -39.6476 -39.6476 -39.6475 -39.6475 -12.5833 -12.5827 -12.5818 -12.5805 -10.0299 -10.0298 -10.0215 -10.0202 -10.0158 -10.0138 -8.2965 -8.2949 -6.7602 -6.7570 -6.5612 -6.5605 -6.3946 -6.3888 -2.6146 -2.6139 -1.3022 -1.2949 0.9203 0.9811 1.0604 1.0620 1.6073 1.6087 2.4722 2.4794 2.6055 2.6669 2.9388 2.9437 3.4019 3.4320 3.8000 3.8047 4.1558 4.1978 4.3412 4.3487 4.4101 4.4390 7.3209 7.4707 8.2006 8.4718 9.0356 9.1194 9.4389 9.4649 10.0604 10.0805 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 0.0347 0.1307 ( 19655 PWs) bands (ev): -39.6477 -39.6477 -39.6474 -39.6474 -12.5836 -12.5833 -12.5827 -12.5812 -10.0334 -10.0312 -10.0238 -10.0205 -10.0174 -10.0159 -8.4525 -8.4504 -6.5849 -6.5795 -6.5002 -6.4970 -6.3103 -6.3028 -2.7690 -2.7682 -0.8505 -0.8471 0.5976 0.6818 0.9783 0.9911 1.1455 1.1540 2.2452 2.3629 2.6082 2.7272 2.8854 2.9298 3.4899 3.5019 3.8926 3.9419 4.0153 4.0184 4.1578 4.1943 4.3358 4.3572 7.9439 8.0412 8.5493 8.6350 9.2543 9.3425 9.6883 9.8179 9.9553 9.9709 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 0.0347 0.3920 ( 19676 PWs) bands (ev): -39.6477 -39.6477 -39.6474 -39.6474 -12.5835 -12.5827 -12.5821 -12.5804 -10.0334 -10.0285 -10.0242 -10.0209 -10.0152 -10.0133 -8.2763 -8.2710 -6.7690 -6.7658 -6.5307 -6.5256 -6.4542 -6.4441 -2.5285 -2.5256 -1.4904 -1.4821 0.8005 0.8646 1.0343 1.0810 1.8344 1.8385 2.2860 2.3436 2.9676 3.0229 3.1988 3.2089 3.3464 3.3887 3.7991 3.8171 4.0499 4.0923 4.2083 4.2193 4.4599 4.4746 7.1097 7.6802 8.1772 8.4145 8.7236 8.9842 9.2572 9.4614 9.9610 10.0803 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 0.0347 0.6534 ( 19669 PWs) bands (ev): -39.6476 -39.6476 -39.6474 -39.6474 -12.5828 -12.5822 -12.5816 -12.5809 -10.0297 -10.0288 -10.0259 -10.0218 -10.0134 -10.0130 -8.1407 -8.1397 -6.7674 -6.7618 -6.7248 -6.7247 -6.4981 -6.4900 -2.4751 -2.4715 -1.7158 -1.7098 0.8942 0.8968 1.7497 1.8107 1.8303 1.8530 2.6714 2.7178 2.7573 2.7877 3.1514 3.1706 3.2028 3.2096 3.7140 3.7177 4.1473 4.1558 4.1674 4.1869 4.2906 4.3013 7.4062 7.4625 8.1035 8.1958 8.8378 8.9233 9.2187 9.2191 9.7172 9.7347 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 0.2377 0.2614 ( 19679 PWs) bands (ev): -39.6476 -39.6476 -39.6475 -39.6475 -12.5833 -12.5827 -12.5818 -12.5805 -10.0299 -10.0298 -10.0215 -10.0202 -10.0158 -10.0138 -8.2965 -8.2949 -6.7602 -6.7570 -6.5612 -6.5605 -6.3946 -6.3887 -2.6146 -2.6139 -1.3022 -1.2949 0.9203 0.9811 1.0603 1.0620 1.6073 1.6087 2.4722 2.4794 2.6055 2.6669 2.9388 2.9437 3.4019 3.4320 3.8000 3.8047 4.1558 4.1978 4.3412 4.3487 4.4101 4.4390 7.3209 7.4708 8.2006 8.4718 9.0356 9.1194 9.4389 9.4649 10.0604 10.0805 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 0.2377 0.5227 ( 19677 PWs) bands (ev): -39.6476 -39.6476 -39.6475 -39.6475 -12.5827 -12.5826 -12.5815 -12.5810 -10.0305 -10.0284 -10.0215 -10.0208 -10.0157 -10.0157 -8.1686 -8.1657 -6.8243 -6.8223 -6.5742 -6.5712 -6.5635 -6.5629 -2.3034 -2.3024 -1.7580 -1.7507 1.0473 1.0484 1.2339 1.2813 2.0583 2.0629 2.4629 2.4730 2.7456 2.7513 3.1454 3.1533 3.3434 3.3960 3.5879 3.5937 3.9858 3.9975 4.2101 4.2192 4.4330 4.4469 7.1288 7.4223 8.1088 8.3423 8.8952 8.8978 9.4044 9.5162 10.2102 10.3765 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 0.2377 0.0000 ( 19612 PWs) bands (ev): -39.6476 -39.6476 -39.6474 -39.6474 -12.5831 -12.5831 -12.5813 -12.5813 -10.0294 -10.0294 -10.0208 -10.0208 -10.0155 -10.0155 -8.3717 -8.3717 -6.5643 -6.5643 -6.5523 -6.5523 -6.4433 -6.4433 -2.8536 -2.8536 -0.8809 -0.8809 1.0477 1.0477 1.0850 1.0850 1.1970 1.1970 2.3771 2.3771 2.7033 2.7033 2.9066 2.9066 3.1259 3.1259 3.9845 3.9845 4.0638 4.0638 4.2568 4.2568 4.2915 4.2915 8.0179 8.0179 8.4850 8.4850 9.1618 9.1618 9.5482 9.5482 10.4015 10.4016 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 0.4407 0.3920 ( 19649 PWs) bands (ev): -39.6476 -39.6476 -39.6475 -39.6475 -12.5832 -12.5824 -12.5809 -12.5806 -10.0308 -10.0276 -10.0204 -10.0185 -10.0152 -10.0145 -8.1577 -8.1553 -6.9108 -6.9081 -6.5969 -6.5956 -6.4604 -6.4573 -2.2440 -2.2423 -1.8889 -1.8790 0.9276 0.9515 1.3959 1.4222 1.9040 1.9204 2.2756 2.3012 2.7873 2.8249 3.2283 3.2665 3.5123 3.5419 3.6853 3.7194 4.0782 4.0981 4.1991 4.2271 4.6934 4.7037 6.9109 7.1687 7.9329 8.1749 8.5688 8.7854 9.4982 9.5974 9.8183 10.0312 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 0.4407 0.6534 ( 19677 PWs) bands (ev): -39.6476 -39.6476 -39.6475 -39.6475 -12.5827 -12.5826 -12.5815 -12.5810 -10.0305 -10.0284 -10.0215 -10.0208 -10.0157 -10.0157 -8.1686 -8.1657 -6.8243 -6.8223 -6.5742 -6.5712 -6.5635 -6.5629 -2.3034 -2.3024 -1.7580 -1.7507 1.0473 1.0484 1.2339 1.2813 2.0583 2.0629 2.4629 2.4730 2.7456 2.7513 3.1455 3.1533 3.3434 3.3960 3.5878 3.5937 3.9858 3.9975 4.2101 4.2192 4.4330 4.4469 7.1288 7.4223 8.1088 8.3423 8.8952 8.8978 9.4044 9.5162 10.2102 10.3764 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 0.4407-0.1307 ( 19652 PWs) bands (ev): -39.6475 -39.6475 -39.6475 -39.6475 -12.5830 -12.5817 -12.5809 -12.5803 -10.0296 -10.0242 -10.0198 -10.0182 -10.0148 -10.0134 -8.1645 -8.1621 -6.8315 -6.8265 -6.6130 -6.6116 -6.5062 -6.4993 -2.7096 -2.7084 -1.4362 -1.4324 1.0664 1.1043 1.4564 1.4966 1.8471 1.8804 2.1970 2.2183 2.6936 2.7271 3.2269 3.2504 3.3992 3.4423 3.6828 3.7789 4.0966 4.1596 4.3094 4.3348 4.6675 4.6741 7.1066 7.4321 7.8972 8.1011 8.2829 8.8482 9.3057 9.5660 10.0079 10.2281 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 = 0.2000-0.3713-0.1307 ( 19676 PWs) bands (ev): -39.6477 -39.6477 -39.6474 -39.6474 -12.5835 -12.5827 -12.5821 -12.5804 -10.0334 -10.0285 -10.0242 -10.0209 -10.0152 -10.0133 -8.2763 -8.2710 -6.7690 -6.7658 -6.5307 -6.5256 -6.4542 -6.4441 -2.5285 -2.5256 -1.4904 -1.4821 0.8005 0.8646 1.0343 1.0811 1.8344 1.8385 2.2860 2.3436 2.9676 3.0229 3.1988 3.2089 3.3464 3.3887 3.7991 3.8171 4.0499 4.0923 4.2083 4.2193 4.4599 4.4746 7.1097 7.6802 8.1772 8.4145 8.7236 8.9842 9.2572 9.4614 9.9610 10.0802 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 = 0.2000-0.3713 0.3920 ( 19658 PWs) bands (ev): -39.6476 -39.6476 -39.6474 -39.6474 -12.5834 -12.5819 -12.5812 -12.5798 -10.0321 -10.0261 -10.0205 -10.0168 -10.0154 -10.0129 -8.1340 -8.1271 -6.8815 -6.8794 -6.5937 -6.5864 -6.5308 -6.5244 -2.3589 -2.3569 -1.9085 -1.9064 0.8846 0.9798 1.4633 1.4846 1.9578 1.9750 2.2066 2.2166 2.8765 2.9357 3.2858 3.3150 3.5696 3.5968 3.8525 3.8993 4.1715 4.1881 4.2655 4.2853 4.8525 4.8599 6.5982 7.4023 7.7039 8.0937 8.1139 8.4487 9.3459 9.5953 9.7270 9.8703 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 = 0.2000-0.3713-0.6534 ( 19639 PWs) bands (ev): -39.6476 -39.6476 -39.6475 -39.6475 -12.5827 -12.5813 -12.5808 -12.5800 -10.0298 -10.0235 -10.0204 -10.0169 -10.0142 -10.0129 -8.0355 -8.0309 -6.8676 -6.8662 -6.7148 -6.7144 -6.5740 -6.5708 -2.6187 -2.6180 -1.7574 -1.7499 1.2936 1.3365 1.7400 1.7430 1.8667 1.8702 2.1969 2.2053 2.9640 2.9649 3.1021 3.1028 3.3850 3.4203 3.9902 4.0413 4.0890 4.0899 4.5870 4.5883 4.6688 4.6784 6.7825 7.0935 7.7519 7.9880 8.1332 8.3751 9.1686 9.4271 9.8450 9.8605 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 = 0.2000-0.1683 0.0000 ( 19700 PWs) bands (ev): -39.6477 -39.6477 -39.6474 -39.6474 -12.5839 -12.5830 -12.5828 -12.5812 -10.0357 -10.0302 -10.0253 -10.0213 -10.0169 -10.0157 -8.4424 -8.4383 -6.6007 -6.5989 -6.4619 -6.4619 -6.3438 -6.3406 -2.7501 -2.7494 -0.9420 -0.9348 0.5936 0.6998 0.8206 0.8214 1.3475 1.3643 2.1529 2.1729 2.8521 2.9392 3.1517 3.1651 3.6316 3.6362 3.7840 3.7934 3.8289 3.8615 4.2259 4.2353 4.2670 4.2821 7.6541 8.1900 8.4180 8.5842 9.1554 9.3767 9.6078 9.6234 10.1631 10.1674 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 = 0.2000-0.1683 0.2614 ( 19650 PWs) bands (ev): -39.6477 -39.6477 -39.6474 -39.6474 -12.5837 -12.5834 -12.5817 -12.5804 -10.0332 -10.0320 -10.0220 -10.0185 -10.0168 -10.0149 -8.3368 -8.3313 -6.6317 -6.6234 -6.5955 -6.5879 -6.4123 -6.4047 -2.5563 -2.5533 -1.4354 -1.4313 0.6028 0.7357 1.1864 1.2118 1.3300 1.3361 2.4788 2.4907 2.9297 3.0451 3.4488 3.4494 3.5199 3.5404 3.7402 3.8121 3.9400 3.9477 4.1966 4.2122 4.4153 4.4274 7.3911 7.7961 8.1471 8.4561 8.6737 9.1260 9.2895 9.2965 9.9218 9.9622 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 = 0.2000-0.1683 0.5227 ( 19680 PWs) bands (ev): -39.6476 -39.6476 -39.6474 -39.6474 -12.5829 -12.5823 -12.5812 -12.5800 -10.0310 -10.0288 -10.0227 -10.0184 -10.0141 -10.0123 -8.1240 -8.1178 -6.7747 -6.7701 -6.6878 -6.6836 -6.5593 -6.5466 -2.4587 -2.4547 -1.8595 -1.8525 1.0244 1.0832 1.3957 1.4477 2.0107 2.0248 2.3137 2.3158 3.1316 3.1491 3.2524 3.2861 3.4209 3.4388 3.8779 3.9163 4.1366 4.1470 4.1608 4.1943 4.5340 4.5404 6.9527 7.5542 8.0229 8.1855 8.4231 8.6999 8.9162 9.2315 9.6571 9.6938 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 0.0695 0.2614 ( 19668 PWs) bands (ev): -39.6476 -39.6476 -39.6475 -39.6475 -12.5833 -12.5829 -12.5814 -12.5802 -10.0309 -10.0293 -10.0212 -10.0191 -10.0151 -10.0130 -8.2396 -8.2379 -6.8979 -6.8942 -6.5271 -6.5247 -6.3923 -6.3880 -2.3699 -2.3681 -1.6551 -1.6515 0.6819 0.7185 1.3465 1.3539 1.7718 1.7977 2.1395 2.2053 2.9203 2.9543 3.0330 3.0945 3.6560 3.6803 3.7966 3.8592 3.8847 3.9195 4.2831 4.3040 4.7480 4.7516 7.2150 7.2707 8.1396 8.1556 8.4483 8.4931 9.4006 9.5364 9.9916 10.0562 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 0.0695 0.5227 ( 19649 PWs) bands (ev): -39.6476 -39.6476 -39.6475 -39.6475 -12.5832 -12.5824 -12.5809 -12.5806 -10.0308 -10.0276 -10.0204 -10.0185 -10.0152 -10.0145 -8.1577 -8.1553 -6.9108 -6.9081 -6.5969 -6.5956 -6.4604 -6.4573 -2.2440 -2.2423 -1.8889 -1.8790 0.9276 0.9515 1.3959 1.4222 1.9040 1.9204 2.2756 2.3012 2.7873 2.8249 3.2283 3.2665 3.5123 3.5419 3.6853 3.7195 4.0782 4.0981 4.1991 4.2271 4.6934 4.7037 6.9109 7.1687 7.9329 8.1749 8.5688 8.7854 9.4982 9.5974 9.8183 10.0312 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 0.0695 0.0000 ( 19679 PWs) bands (ev): -39.6476 -39.6476 -39.6475 -39.6475 -12.5833 -12.5827 -12.5818 -12.5805 -10.0299 -10.0298 -10.0215 -10.0202 -10.0158 -10.0138 -8.2965 -8.2949 -6.7602 -6.7570 -6.5612 -6.5605 -6.3946 -6.3887 -2.6146 -2.6139 -1.3022 -1.2949 0.9203 0.9811 1.0604 1.0620 1.6072 1.6087 2.4722 2.4794 2.6055 2.6669 2.9388 2.9437 3.4019 3.4320 3.8000 3.8047 4.1558 4.1978 4.3412 4.3487 4.4101 4.4390 7.3209 7.4708 8.2006 8.4718 9.0356 9.1194 9.4389 9.4649 10.0604 10.0805 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 0.2725 0.3920 ( 19649 PWs) bands (ev): -39.6476 -39.6476 -39.6475 -39.6475 -12.5832 -12.5824 -12.5809 -12.5806 -10.0308 -10.0276 -10.0204 -10.0185 -10.0152 -10.0145 -8.1577 -8.1553 -6.9108 -6.9081 -6.5969 -6.5956 -6.4604 -6.4573 -2.2440 -2.2423 -1.8889 -1.8790 0.9276 0.9515 1.3959 1.4222 1.9040 1.9204 2.2756 2.3012 2.7874 2.8249 3.2283 3.2665 3.5123 3.5419 3.6853 3.7195 4.0782 4.0981 4.1991 4.2271 4.6934 4.7037 6.9109 7.1687 7.9329 8.1749 8.5688 8.7854 9.4982 9.5974 9.8183 10.0312 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 0.2725 0.6534 ( 19677 PWs) bands (ev): -39.6476 -39.6476 -39.6475 -39.6475 -12.5827 -12.5826 -12.5815 -12.5810 -10.0305 -10.0284 -10.0215 -10.0208 -10.0157 -10.0157 -8.1686 -8.1657 -6.8243 -6.8223 -6.5742 -6.5712 -6.5635 -6.5629 -2.3034 -2.3024 -1.7580 -1.7507 1.0473 1.0484 1.2339 1.2813 2.0583 2.0629 2.4629 2.4730 2.7456 2.7513 3.1455 3.1533 3.3434 3.3960 3.5879 3.5937 3.9858 3.9975 4.2101 4.2192 4.4330 4.4470 7.1288 7.4223 8.1088 8.3423 8.8952 8.8978 9.4044 9.5162 10.2102 10.3764 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 0.2725-0.1307 ( 19652 PWs) bands (ev): -39.6475 -39.6475 -39.6475 -39.6475 -12.5830 -12.5817 -12.5809 -12.5803 -10.0296 -10.0242 -10.0198 -10.0182 -10.0148 -10.0134 -8.1645 -8.1621 -6.8315 -6.8265 -6.6130 -6.6116 -6.5062 -6.4993 -2.7096 -2.7084 -1.4362 -1.4324 1.0664 1.1043 1.4564 1.4965 1.8471 1.8804 2.1970 2.2183 2.6936 2.7271 3.2269 3.2504 3.3991 3.4423 3.6828 3.7789 4.0966 4.1596 4.3094 4.3348 4.6675 4.6741 7.1066 7.4321 7.8972 8.1011 8.2829 8.8482 9.3057 9.5660 10.0079 10.2280 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 0.4754 0.5227 ( 19669 PWs) bands (ev): -39.6476 -39.6476 -39.6474 -39.6474 -12.5827 -12.5822 -12.5816 -12.5809 -10.0297 -10.0288 -10.0259 -10.0218 -10.0134 -10.0130 -8.1407 -8.1397 -6.7674 -6.7618 -6.7248 -6.7247 -6.4980 -6.4899 -2.4751 -2.4715 -1.7158 -1.7098 0.8942 0.8968 1.7497 1.8107 1.8303 1.8530 2.6714 2.7178 2.7574 2.7877 3.1514 3.1706 3.2028 3.2096 3.7140 3.7177 4.1473 4.1558 4.1674 4.1869 4.2906 4.3013 7.4062 7.4625 8.1035 8.1958 8.8378 8.9233 9.2187 9.2191 9.7172 9.7347 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 0.4754 1.0455 ( 19639 PWs) bands (ev): -39.6476 -39.6476 -39.6475 -39.6475 -12.5827 -12.5813 -12.5808 -12.5800 -10.0298 -10.0235 -10.0204 -10.0169 -10.0142 -10.0129 -8.0355 -8.0309 -6.8676 -6.8662 -6.7148 -6.7145 -6.5739 -6.5708 -2.6187 -2.6180 -1.7574 -1.7499 1.2936 1.3365 1.7400 1.7430 1.8667 1.8702 2.1969 2.2053 2.9640 2.9649 3.1021 3.1029 3.3850 3.4203 3.9902 4.0413 4.0890 4.0899 4.5870 4.5883 4.6688 4.6784 6.7825 7.0935 7.7519 7.9880 8.1332 8.3751 9.1686 9.4271 9.8450 9.8604 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 0.4754 0.0000 ( 19592 PWs) bands (ev): -39.6476 -39.6476 -39.6475 -39.6475 -12.5813 -12.5813 -12.5803 -12.5803 -10.0244 -10.0244 -10.0174 -10.0174 -10.0130 -10.0130 -7.9696 -7.9696 -6.8240 -6.8240 -6.7163 -6.7163 -6.7000 -6.7000 -2.9629 -2.9629 -1.4451 -1.4451 1.7119 1.7119 1.7922 1.7922 1.9341 1.9341 2.1240 2.1240 2.9070 2.9070 3.0027 3.0027 3.0310 3.0310 4.2066 4.2066 4.3197 4.3197 4.4152 4.4152 4.8334 4.8334 7.0195 7.0195 7.6229 7.6229 8.3316 8.3316 8.7195 8.7195 9.9190 9.9192 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 = 0.4000-0.3365 0.0000 ( 19686 PWs) bands (ev): -39.6477 -39.6477 -39.6474 -39.6474 -12.5828 -12.5825 -12.5822 -12.5809 -10.0335 -10.0272 -10.0263 -10.0258 -10.0134 -10.0119 -8.2159 -8.2111 -6.7552 -6.7540 -6.6221 -6.6216 -6.4619 -6.4615 -2.6566 -2.6555 -1.4549 -1.4480 0.7449 0.7461 1.4273 1.5418 2.1242 2.1452 2.3234 2.3501 2.8721 2.9000 3.1602 3.1661 3.3735 3.3890 3.6250 3.6382 3.9411 3.9584 4.2684 4.2726 4.3724 4.3888 7.1371 7.8523 8.1144 8.4943 8.7066 8.9997 9.3054 9.3228 9.5413 9.6316 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 = 0.4000-0.3365 0.2614 ( 19680 PWs) bands (ev): -39.6476 -39.6476 -39.6474 -39.6474 -12.5829 -12.5823 -12.5812 -12.5800 -10.0310 -10.0288 -10.0227 -10.0184 -10.0141 -10.0123 -8.1240 -8.1178 -6.7747 -6.7701 -6.6878 -6.6836 -6.5593 -6.5465 -2.4587 -2.4547 -1.8595 -1.8525 1.0244 1.0832 1.3957 1.4477 2.0107 2.0248 2.3137 2.3158 3.1316 3.1491 3.2524 3.2861 3.4209 3.4388 3.8778 3.9163 4.1366 4.1470 4.1608 4.1943 4.5340 4.5403 6.9527 7.5542 8.0229 8.1855 8.4231 8.6999 8.9162 9.2315 9.6571 9.6938 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 = 0.4000-0.3365 0.5227 ( 19636 PWs) bands (ev): -39.6476 -39.6476 -39.6474 -39.6474 -12.5818 -12.5815 -12.5805 -12.5797 -10.0284 -10.0234 -10.0178 -10.0170 -10.0132 -10.0122 -7.9451 -7.9381 -6.8715 -6.8685 -6.7288 -6.7286 -6.6867 -6.6843 -2.8241 -2.8237 -1.6595 -1.6574 1.5311 1.6370 1.9351 1.9473 1.9640 1.9685 1.9944 2.0017 2.9581 2.9643 3.0012 3.0153 3.1861 3.2133 4.1221 4.1224 4.4777 4.4972 4.6948 4.7021 4.8333 4.8505 6.4149 7.1341 7.6469 7.6878 7.8572 8.1524 8.6820 9.1462 9.7069 9.8545 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 = 0.4000-0.1335 0.1307 ( 19676 PWs) bands (ev): -39.6477 -39.6477 -39.6474 -39.6474 -12.5835 -12.5827 -12.5821 -12.5804 -10.0334 -10.0285 -10.0242 -10.0209 -10.0152 -10.0133 -8.2763 -8.2710 -6.7691 -6.7658 -6.5307 -6.5256 -6.4542 -6.4441 -2.5285 -2.5256 -1.4904 -1.4821 0.8005 0.8646 1.0343 1.0811 1.8344 1.8385 2.2860 2.3436 2.9676 3.0229 3.1988 3.2089 3.3464 3.3887 3.7991 3.8171 4.0499 4.0923 4.2083 4.2193 4.4599 4.4746 7.1097 7.6802 8.1772 8.4145 8.7236 8.9842 9.2572 9.4614 9.9610 10.0802 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 = 0.4000-0.1335 0.3920 ( 19658 PWs) bands (ev): -39.6476 -39.6476 -39.6474 -39.6474 -12.5834 -12.5819 -12.5812 -12.5798 -10.0321 -10.0261 -10.0205 -10.0168 -10.0154 -10.0129 -8.1340 -8.1271 -6.8815 -6.8794 -6.5937 -6.5864 -6.5307 -6.5244 -2.3589 -2.3569 -1.9084 -1.9064 0.8846 0.9798 1.4633 1.4846 1.9578 1.9750 2.2066 2.2166 2.8765 2.9357 3.2858 3.3150 3.5696 3.5968 3.8525 3.8993 4.1715 4.1881 4.2655 4.2853 4.8525 4.8599 6.5982 7.4023 7.7039 8.0937 8.1139 8.4487 9.3459 9.5953 9.7269 9.8703 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 = 0.4000-0.1335 0.6534 ( 19639 PWs) bands (ev): -39.6476 -39.6476 -39.6475 -39.6475 -12.5827 -12.5813 -12.5808 -12.5800 -10.0298 -10.0235 -10.0204 -10.0169 -10.0142 -10.0129 -8.0355 -8.0309 -6.8676 -6.8662 -6.7148 -6.7144 -6.5739 -6.5708 -2.6187 -2.6180 -1.7574 -1.7499 1.2936 1.3365 1.7400 1.7430 1.8667 1.8702 2.1969 2.2053 2.9640 2.9649 3.1021 3.1028 3.3850 3.4203 3.9902 4.0413 4.0891 4.0899 4.5870 4.5883 4.6688 4.6784 6.7825 7.0935 7.7519 7.9880 8.1332 8.3751 9.1686 9.4271 9.8450 9.8605 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 5.7315 ev ! total energy = -260.72454016 Ry Harris-Foulkes estimate = -260.72454016 Ry estimated scf accuracy < 7.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -69.74888325 Ry hartree contribution = 54.65577208 Ry xc contribution = -66.72812191 Ry ewald contribution = -178.90330708 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file Li2GePbS4.save init_run : 18.80s CPU 10.03s WALL ( 1 calls) electrons : 317.63s CPU 192.13s WALL ( 1 calls) Called by init_run: wfcinit : 16.90s CPU 8.87s WALL ( 1 calls) potinit : 0.31s CPU 0.19s WALL ( 1 calls) Called by electrons: c_bands : 253.78s CPU 158.56s WALL ( 9 calls) sum_band : 58.71s CPU 30.76s WALL ( 9 calls) v_of_rho : 0.38s CPU 0.19s WALL ( 10 calls) v_h : 0.02s CPU 0.01s WALL ( 10 calls) v_xc : 0.37s CPU 0.19s WALL ( 10 calls) newd : 4.74s CPU 2.62s WALL ( 10 calls) mix_rho : 0.31s CPU 0.18s WALL ( 9 calls) Called by c_bands: init_us_2 : 1.89s CPU 1.00s WALL ( 741 calls) cegterg : 232.06s CPU 147.35s WALL ( 351 calls) Called by sum_band: sum_band:bec : 6.63s CPU 3.36s WALL ( 351 calls) addusdens : 2.52s CPU 1.62s WALL ( 9 calls) Called by *egterg: h_psi : 198.26s CPU 118.97s WALL ( 1535 calls) s_psi : 10.20s CPU 6.53s WALL ( 1535 calls) g_psi : 0.34s CPU 0.24s WALL ( 1145 calls) cdiaghg : 13.79s CPU 11.96s WALL ( 1496 calls) cegterg:over : 5.54s CPU 5.02s WALL ( 1145 calls) cegterg:upda : 7.66s CPU 5.39s WALL ( 1145 calls) cegterg:last : 1.44s CPU 1.51s WALL ( 351 calls) cdiaghg:chol : 0.88s CPU 0.70s WALL ( 1496 calls) cdiaghg:inve : 0.43s CPU 0.41s WALL ( 1496 calls) cdiaghg:para : 0.77s CPU 0.71s WALL ( 2992 calls) Called by h_psi: h_psi:vloc : 175.70s CPU 104.44s WALL ( 1535 calls) h_psi:vnl : 21.85s CPU 14.12s WALL ( 1535 calls) add_vuspsi : 11.61s CPU 7.33s WALL ( 1535 calls) General routines calbec : 15.32s CPU 9.38s WALL ( 1886 calls) fft : 0.78s CPU 0.41s WALL ( 186 calls) fftw : 205.10s CPU 118.85s WALL ( 270156 calls) Parallel routines fft_scatter : 64.83s CPU 39.76s WALL ( 270342 calls) PWSCF : 5m45.60s CPU 3m34.19s WALL This run was terminated on: 4: 3:33 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=