Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19: 7: 6 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 31 21 7 658 366 71 Max 32 22 8 661 384 73 Sum 1125 773 261 23767 13571 2587 bravais-lattice index = 14 lattice parameter (alat) = 11.3446 a.u. unit-cell volume = 1123.9375 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 1 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 20.0000 Ry charge density cutoff = 116.0000 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)= 11.344570 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.333333 celldm(5)= -0.333333 celldm(6)= -0.333333 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.333333 0.942809 0.000000 ) a(3) = ( -0.333333 -0.471405 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.353553 0.612372 ) b(2) = ( 0.000000 1.060660 0.612372 ) b(3) = ( 0.000000 0.000000 1.224745 ) 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 atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) 2 Sym. Ops., with 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 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -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_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 63 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 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2121320 0.1224745), wk = 0.0160000 k( 5) = ( 0.0000000 0.2121320 0.3674235), wk = 0.0160000 k( 6) = ( 0.0000000 0.2121320 0.6123724), wk = 0.0160000 k( 7) = ( 0.0000000 0.4242641 0.2449490), wk = 0.0160000 k( 8) = ( 0.0000000 0.4242641 0.4898979), wk = 0.0160000 k( 9) = ( 0.0000000 0.4242641 -0.0000000), wk = 0.0160000 k( 10) = ( 0.2000000 0.0707107 0.1224745), wk = 0.0160000 k( 11) = ( 0.2000000 0.0707107 0.3674235), wk = 0.0160000 k( 12) = ( 0.2000000 0.0707107 0.6123724), wk = 0.0160000 k( 13) = ( 0.2000000 0.2828427 0.2449490), wk = 0.0160000 k( 14) = ( 0.2000000 0.2828427 0.4898979), wk = 0.0160000 k( 15) = ( 0.2000000 0.2828427 -0.0000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.4949747 0.3674235), wk = 0.0160000 k( 17) = ( 0.2000000 0.4949747 0.6123724), wk = 0.0160000 k( 18) = ( 0.2000000 0.4949747 -0.1224745), wk = 0.0160000 k( 19) = ( 0.2000000 -0.3535534 -0.1224745), wk = 0.0160000 k( 20) = ( 0.2000000 -0.3535534 0.3674235), wk = 0.0160000 k( 21) = ( 0.2000000 -0.3535534 -0.6123724), wk = 0.0160000 k( 22) = ( 0.2000000 -0.1414214 0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.1414214 0.2449490), wk = 0.0160000 k( 24) = ( 0.2000000 -0.1414214 0.4898979), wk = 0.0160000 k( 25) = ( 0.4000000 0.1414214 0.2449490), wk = 0.0160000 k( 26) = ( 0.4000000 0.1414214 0.4898979), wk = 0.0160000 k( 27) = ( 0.4000000 0.1414214 -0.0000000), wk = 0.0160000 k( 28) = ( 0.4000000 0.3535534 0.3674235), wk = 0.0160000 k( 29) = ( 0.4000000 0.3535534 0.6123724), wk = 0.0160000 k( 30) = ( 0.4000000 0.3535534 -0.1224745), wk = 0.0160000 k( 31) = ( 0.4000000 0.5656854 0.4898979), wk = 0.0160000 k( 32) = ( 0.4000000 0.5656854 0.9797959), wk = 0.0160000 k( 33) = ( 0.4000000 0.5656854 -0.0000000), wk = 0.0160000 k( 34) = ( 0.4000000 -0.2828427 -0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.2828427 0.2449490), wk = 0.0160000 k( 36) = ( 0.4000000 -0.2828427 0.4898979), wk = 0.0160000 k( 37) = ( 0.4000000 -0.0707107 0.1224745), wk = 0.0160000 k( 38) = ( 0.4000000 -0.0707107 0.3674235), wk = 0.0160000 k( 39) = ( 0.4000000 -0.0707107 0.6123724), wk = 0.0160000 k( 40) = ( 0.0000000 -0.2121320 0.1224745), wk = 0.0160000 k( 41) = ( 0.0000000 -0.2121320 0.3674235), wk = 0.0160000 k( 42) = ( 0.0000000 -0.4242641 0.2449490), wk = 0.0160000 k( 43) = ( 0.0000000 -0.4242641 0.4898979), wk = 0.0160000 k( 44) = ( -0.2000000 -0.0707107 0.1224745), wk = 0.0160000 k( 45) = ( -0.2000000 -0.0707107 0.3674235), wk = 0.0160000 k( 46) = ( -0.2000000 -0.2828427 0.2449490), wk = 0.0160000 k( 47) = ( -0.2000000 -0.2828427 0.4898979), wk = 0.0160000 k( 48) = ( -0.2000000 -0.4949747 0.3674235), wk = 0.0160000 k( 49) = ( -0.2000000 -0.4949747 -0.1224745), wk = 0.0160000 k( 50) = ( -0.2000000 0.3535534 -0.1224745), wk = 0.0160000 k( 51) = ( -0.2000000 0.3535534 0.3674235), wk = 0.0160000 k( 52) = ( -0.2000000 0.1414214 0.2449490), wk = 0.0160000 k( 53) = ( -0.2000000 0.1414214 0.4898979), wk = 0.0160000 k( 54) = ( -0.4000000 -0.1414214 0.2449490), wk = 0.0160000 k( 55) = ( -0.4000000 -0.1414214 0.4898979), wk = 0.0160000 k( 56) = ( -0.4000000 -0.3535534 0.3674235), wk = 0.0160000 k( 57) = ( -0.4000000 -0.3535534 -0.1224745), wk = 0.0160000 k( 58) = ( -0.4000000 -0.5656854 0.4898979), wk = 0.0160000 k( 59) = ( -0.4000000 -0.5656854 0.9797959), wk = 0.0160000 k( 60) = ( -0.4000000 0.2828427 0.2449490), wk = 0.0160000 k( 61) = ( -0.4000000 0.2828427 0.4898979), wk = 0.0160000 k( 62) = ( -0.4000000 0.0707107 0.1224745), wk = 0.0160000 k( 63) = ( -0.4000000 0.0707107 0.3674235), 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 = 0.0160000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0160000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0160000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0160000 k( 9) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0160000 k( 10) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0160000 k( 11) = ( 0.2000000 0.0000000 0.2000000), wk = 0.0160000 k( 12) = ( 0.2000000 0.0000000 0.4000000), wk = 0.0160000 k( 13) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0160000 k( 15) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0160000 k( 17) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0160000 k( 18) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0160000 k( 19) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0160000 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 = 0.0160000 k( 24) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0160000 k( 25) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0160000 k( 26) = ( 0.4000000 0.0000000 0.2000000), wk = 0.0160000 k( 27) = ( 0.4000000 0.0000000 -0.2000000), wk = 0.0160000 k( 28) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0160000 k( 29) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0160000 k( 30) = ( 0.4000000 0.2000000 -0.4000000), wk = 0.0160000 k( 31) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0160000 k( 32) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0160000 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 = 0.0160000 k( 36) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0160000 k( 37) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0160000 k( 38) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0160000 k( 39) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0160000 k( 40) = ( 0.0000000 -0.2000000 0.2000000), wk = 0.0160000 k( 41) = ( 0.0000000 -0.2000000 0.4000000), wk = 0.0160000 k( 42) = ( 0.0000000 -0.4000000 0.4000000), wk = 0.0160000 k( 43) = ( 0.0000000 -0.4000000 0.6000000), wk = 0.0160000 k( 44) = ( -0.2000000 -0.0000000 0.2000000), wk = 0.0160000 k( 45) = ( -0.2000000 -0.0000000 0.4000000), wk = 0.0160000 k( 46) = ( -0.2000000 -0.2000000 0.4000000), wk = 0.0160000 k( 47) = ( -0.2000000 -0.2000000 0.6000000), wk = 0.0160000 k( 48) = ( -0.2000000 -0.4000000 0.6000000), wk = 0.0160000 k( 49) = ( -0.2000000 -0.4000000 0.2000000), wk = 0.0160000 k( 50) = ( -0.2000000 0.4000000 -0.2000000), wk = 0.0160000 k( 51) = ( -0.2000000 0.4000000 0.2000000), wk = 0.0160000 k( 52) = ( -0.2000000 0.2000000 0.2000000), wk = 0.0160000 k( 53) = ( -0.2000000 0.2000000 0.4000000), wk = 0.0160000 k( 54) = ( -0.4000000 -0.0000000 0.4000000), wk = 0.0160000 k( 55) = ( -0.4000000 -0.0000000 0.6000000), wk = 0.0160000 k( 56) = ( -0.4000000 -0.2000000 0.6000000), wk = 0.0160000 k( 57) = ( -0.4000000 -0.2000000 0.2000000), wk = 0.0160000 k( 58) = ( -0.4000000 -0.4000000 0.8000000), wk = 0.0160000 k( 59) = ( -0.4000000 -0.4000000 1.2000000), wk = 0.0160000 k( 60) = ( -0.4000000 0.4000000 0.2000000), wk = 0.0160000 k( 61) = ( -0.4000000 0.4000000 0.4000000), wk = 0.0160000 k( 62) = ( -0.4000000 0.2000000 0.2000000), wk = 0.0160000 k( 63) = ( -0.4000000 0.2000000 0.4000000), wk = 0.0160000 Dense grid: 23767 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 13571 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 108, 40) NL pseudopotentials 0.09 Mb ( 54, 112) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 661) G-vector shells 0.00 Mb ( 158) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.26 Mb ( 108, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.14 Mb ( 112, 2, 40) Arrays for rho mixing 0.39 Mb ( 3200, 8) Initial potential from superposition of free atoms starting charge 31.99439, renormalised to 32.00000 Starting wfc are 64 randomized atomic wfcs total cpu time spent up to now is 1.7 secs per-process dynamical memory: 11.0 Mb Self-consistent Calculation iteration # 1 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.90E-04, avg # of iterations = 2.3 total cpu time spent up to now is 6.4 secs total energy = -94.21039187 Ry Harris-Foulkes estimate = -94.22855403 Ry estimated scf accuracy < 0.09160555 Ry iteration # 2 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-04, avg # of iterations = 1.2 total cpu time spent up to now is 8.4 secs total energy = -94.21574686 Ry Harris-Foulkes estimate = -94.21664929 Ry estimated scf accuracy < 0.00589954 Ry iteration # 3 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-05, avg # of iterations = 4.2 total cpu time spent up to now is 11.6 secs total energy = -94.21623779 Ry Harris-Foulkes estimate = -94.21626802 Ry estimated scf accuracy < 0.00027020 Ry iteration # 4 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.44E-07, avg # of iterations = 3.6 total cpu time spent up to now is 14.5 secs total energy = -94.21626332 Ry Harris-Foulkes estimate = -94.21626332 Ry estimated scf accuracy < 0.00000083 Ry iteration # 5 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-09, avg # of iterations = 3.9 total cpu time spent up to now is 18.6 secs total energy = -94.21626490 Ry Harris-Foulkes estimate = -94.21626497 Ry estimated scf accuracy < 0.00000012 Ry iteration # 6 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.84E-10, avg # of iterations = 2.0 total cpu time spent up to now is 21.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1721 PWs) bands (ev): -6.3879 -6.3879 -2.6706 -2.6706 -2.2387 -2.2387 -2.2229 -2.2229 -2.2228 -2.2228 -0.3418 -0.3418 -0.3117 -0.3117 -0.3116 -0.3116 2.0190 2.0190 2.0190 2.0190 2.9312 2.9312 2.9925 2.9925 2.9925 2.9925 5.3332 5.3332 5.3332 5.3332 5.7722 5.7722 8.1439 8.1439 8.2280 8.2280 8.2281 8.2281 10.4794 10.4794 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2449 ( 1699 PWs) bands (ev): -6.1629 -6.1629 -3.2373 -3.2373 -2.7878 -2.7878 -2.5915 -2.5915 -1.8533 -1.8533 -0.5814 -0.5814 0.0632 0.0632 0.3479 0.3479 1.8423 1.8423 2.4109 2.4109 3.4317 3.4317 3.6903 3.6903 3.9866 3.9866 4.4286 4.4286 4.6606 4.6606 5.6423 5.6423 7.8849 7.8849 8.5968 8.5968 9.2104 9.2104 9.2749 9.2749 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4899 ( 1689 PWs) bands (ev): -5.4996 -5.4996 -4.4499 -4.4499 -3.0934 -3.0934 -3.0050 -3.0050 -1.4268 -1.4268 -1.0276 -1.0276 0.7210 0.7210 1.1365 1.1365 2.0864 2.0864 2.9331 2.9331 3.5491 3.5491 3.8974 3.8974 4.6334 4.6334 4.8853 4.8853 5.1574 5.1574 5.7222 5.7222 6.8770 6.8770 7.0383 7.0383 8.6091 8.6091 9.1780 9.1786 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2121 0.1225 ( 1699 PWs) bands (ev): -6.1629 -6.1629 -3.2373 -3.2373 -2.7878 -2.7878 -2.5915 -2.5915 -1.8534 -1.8534 -0.5814 -0.5814 0.0632 0.0632 0.3479 0.3479 1.8423 1.8423 2.4109 2.4109 3.4317 3.4317 3.6903 3.6903 3.9866 3.9866 4.4286 4.4286 4.6606 4.6606 5.6423 5.6423 7.8849 7.8849 8.5968 8.5968 9.2104 9.2104 9.2749 9.2749 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2121 0.3674 ( 1695 PWs) bands (ev): -5.7187 -5.7187 -3.7635 -3.7635 -3.6509 -3.6509 -2.8737 -2.8737 -1.4102 -1.4102 -0.6006 -0.6006 0.1758 0.1758 1.1510 1.1510 2.0781 2.0781 2.9499 2.9499 3.2184 3.2184 4.3753 4.3753 4.4024 4.4024 4.7062 4.7062 4.8909 4.8909 5.2774 5.2774 7.2812 7.2812 7.6540 7.6540 8.0607 8.0607 9.1833 9.1833 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2121 0.6124 ( 1686 PWs) bands (ev): -4.8654 -4.8654 -4.8568 -4.8568 -3.8968 -3.8968 -3.0097 -3.0097 -1.0106 -1.0106 -0.7950 -0.7950 0.2958 0.2958 1.5647 1.5647 2.5755 2.5755 3.0180 3.0180 3.5829 3.5829 4.0162 4.0162 4.2568 4.2568 4.7128 4.7128 5.1429 5.1429 5.4225 5.4225 7.1004 7.1004 7.8061 7.8061 8.2901 8.2901 8.5989 8.5989 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4243 0.2449 ( 1689 PWs) bands (ev): -5.4996 -5.4996 -4.4499 -4.4499 -3.0934 -3.0934 -3.0050 -3.0050 -1.4268 -1.4268 -1.0276 -1.0276 0.7210 0.7210 1.1365 1.1365 2.0865 2.0865 2.9331 2.9331 3.5491 3.5491 3.8974 3.8974 4.6334 4.6334 4.8853 4.8853 5.1574 5.1574 5.7222 5.7222 6.8770 6.8770 7.0382 7.0383 8.6091 8.6091 9.1780 9.1785 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4243 0.4899 ( 1686 PWs) bands (ev): -4.8654 -4.8654 -4.8568 -4.8568 -3.8968 -3.8968 -3.0096 -3.0096 -1.0106 -1.0106 -0.7949 -0.7949 0.2958 0.2958 1.5647 1.5647 2.5755 2.5755 3.0180 3.0180 3.5829 3.5829 4.0162 4.0162 4.2568 4.2568 4.7128 4.7128 5.1429 5.1429 5.4225 5.4225 7.1004 7.1004 7.8062 7.8062 8.2901 8.2901 8.5989 8.5989 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4243-0.0000 ( 1695 PWs) bands (ev): -5.7187 -5.7187 -3.7635 -3.7635 -3.6509 -3.6509 -2.8737 -2.8737 -1.4102 -1.4102 -0.6006 -0.6006 0.1758 0.1758 1.1510 1.1510 2.0782 2.0782 2.9499 2.9499 3.2184 3.2184 4.3753 4.3753 4.4024 4.4024 4.7062 4.7062 4.8909 4.8909 5.2773 5.2773 7.2812 7.2812 7.6540 7.6540 8.0607 8.0607 9.1833 9.1833 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0707 0.1225 ( 1699 PWs) bands (ev): -6.1629 -6.1629 -3.2374 -3.2374 -2.7878 -2.7878 -2.5915 -2.5915 -1.8534 -1.8534 -0.5814 -0.5814 0.0632 0.0632 0.3480 0.3480 1.8423 1.8423 2.4109 2.4109 3.4317 3.4317 3.6903 3.6903 3.9866 3.9866 4.4286 4.4286 4.6606 4.6606 5.6423 5.6423 7.8849 7.8849 8.5968 8.5968 9.2104 9.2104 9.2749 9.2749 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0707 0.3674 ( 1695 PWs) bands (ev): -5.7187 -5.7187 -3.7635 -3.7635 -3.6509 -3.6509 -2.8737 -2.8737 -1.4102 -1.4102 -0.6006 -0.6006 0.1758 0.1758 1.1510 1.1510 2.0782 2.0782 2.9499 2.9499 3.2184 3.2184 4.3753 4.3753 4.4024 4.4024 4.7062 4.7062 4.8909 4.8909 5.2774 5.2774 7.2812 7.2812 7.6540 7.6540 8.0607 8.0607 9.1833 9.1833 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0707 0.6124 ( 1686 PWs) bands (ev): -4.8655 -4.8655 -4.8568 -4.8568 -3.8968 -3.8968 -3.0096 -3.0096 -1.0106 -1.0106 -0.7949 -0.7949 0.2958 0.2958 1.5647 1.5647 2.5755 2.5755 3.0180 3.0180 3.5829 3.5829 4.0162 4.0162 4.2568 4.2568 4.7128 4.7128 5.1429 5.1429 5.4225 5.4225 7.1004 7.1004 7.8061 7.8062 8.2901 8.2901 8.5989 8.5989 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2828 0.2449 ( 1695 PWs) bands (ev): -5.7187 -5.7187 -3.7635 -3.7635 -3.6509 -3.6509 -2.8737 -2.8737 -1.4102 -1.4102 -0.6006 -0.6006 0.1758 0.1758 1.1510 1.1510 2.0782 2.0782 2.9499 2.9499 3.2185 3.2185 4.3753 4.3753 4.4024 4.4024 4.7062 4.7062 4.8909 4.8909 5.2774 5.2774 7.2812 7.2812 7.6540 7.6540 8.0607 8.0607 9.1833 9.1833 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2828 0.4899 ( 1700 PWs) bands (ev): -5.0637 -5.0637 -4.0724 -4.0724 -4.0210 -4.0210 -4.0197 -4.0197 -0.3816 -0.3816 0.1211 0.1211 0.6828 0.6828 0.7033 0.7033 2.9358 2.9358 2.9746 2.9746 3.6273 3.6273 3.6637 3.6637 3.7042 3.7042 4.5099 4.5099 4.5291 4.5291 4.5337 4.5337 7.9592 7.9592 8.0172 8.0172 8.1685 8.1685 9.2480 9.2480 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2828-0.0000 ( 1685 PWs) bands (ev): -5.9415 -5.9415 -3.4660 -3.4660 -3.3048 -3.3048 -2.2279 -2.2279 -2.2219 -2.2219 -0.5735 -0.5735 -0.4936 -0.4936 1.3874 1.3874 1.7297 1.7297 3.1522 3.1522 3.3179 3.3179 3.6123 3.6123 4.2974 4.2974 4.6742 4.6742 5.3655 5.3655 5.9846 5.9846 6.9229 6.9229 7.9775 7.9775 8.9376 8.9376 9.2218 9.2219 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4950 0.3674 ( 1686 PWs) bands (ev): -4.8655 -4.8655 -4.8568 -4.8568 -3.8968 -3.8968 -3.0096 -3.0096 -1.0106 -1.0106 -0.7950 -0.7950 0.2958 0.2958 1.5646 1.5646 2.5755 2.5755 3.0181 3.0181 3.5830 3.5830 4.0162 4.0162 4.2568 4.2568 4.7128 4.7128 5.1429 5.1429 5.4225 5.4225 7.1004 7.1004 7.8061 7.8061 8.2901 8.2901 8.5989 8.5989 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4950 0.6124 ( 1700 PWs) bands (ev): -5.0637 -5.0637 -4.0724 -4.0724 -4.0210 -4.0210 -4.0196 -4.0196 -0.3816 -0.3816 0.1211 0.1211 0.6828 0.6828 0.7033 0.7033 2.9358 2.9358 2.9747 2.9747 3.6272 3.6272 3.6637 3.6637 3.7042 3.7042 4.5098 4.5098 4.5292 4.5292 4.5337 4.5337 7.9592 7.9592 8.0172 8.0172 8.1684 8.1684 9.2480 9.2480 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4950-0.1225 ( 1698 PWs) bands (ev): -5.2935 -5.2935 -4.3156 -4.3156 -3.7436 -3.7436 -2.5678 -2.5678 -1.8272 -1.8272 -1.1338 -1.1338 -0.2958 -0.2958 1.9849 1.9849 2.4373 2.4373 3.0373 3.0373 4.0805 4.0805 4.3199 4.3199 4.4181 4.4181 5.0995 5.0995 5.7884 5.7884 5.8920 5.8920 6.8006 6.8006 7.2652 7.2652 8.2568 8.2568 8.9794 8.9794 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3536-0.1225 ( 1695 PWs) bands (ev): -5.7187 -5.7187 -3.7636 -3.7636 -3.6508 -3.6508 -2.8737 -2.8737 -1.4102 -1.4102 -0.6006 -0.6006 0.1758 0.1758 1.1510 1.1510 2.0782 2.0782 2.9499 2.9499 3.2185 3.2185 4.3753 4.3753 4.4024 4.4024 4.7062 4.7062 4.8909 4.8909 5.2773 5.2773 7.2812 7.2812 7.6540 7.6540 8.0607 8.0607 9.1833 9.1833 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3536 0.3674 ( 1698 PWs) bands (ev): -5.2944 -5.2944 -4.2971 -4.2971 -3.7870 -3.7870 -2.4611 -2.4611 -1.8904 -1.8904 -1.2652 -1.2652 -0.1041 -0.1041 1.7129 1.7129 2.7111 2.7111 2.9838 2.9838 4.0697 4.0697 4.2185 4.2185 4.6728 4.6728 4.7395 4.7395 5.8666 5.8666 6.1669 6.1669 6.9011 6.9011 7.0743 7.0743 8.5159 8.5159 8.5903 8.5903 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3536-0.6124 ( 1710 PWs) bands (ev): -4.5271 -4.5271 -4.5258 -4.5258 -4.4895 -4.4895 -2.3891 -2.3891 -1.7903 -1.7903 -1.7839 -1.7839 -0.1556 -0.1556 2.4782 2.4782 2.8755 2.8755 2.8967 2.8967 3.9442 3.9442 4.6026 4.6026 4.6090 4.6090 4.9887 4.9887 6.0973 6.0973 6.2271 6.2271 6.6537 6.6537 7.7082 7.7082 8.3633 8.3633 8.4034 8.4034 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 0.7519 0.7519 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1414 0.0000 ( 1699 PWs) bands (ev): -6.1629 -6.1629 -3.2374 -3.2374 -2.7877 -2.7877 -2.5915 -2.5915 -1.8534 -1.8534 -0.5814 -0.5814 0.0632 0.0632 0.3480 0.3480 1.8423 1.8423 2.4109 2.4109 3.4317 3.4317 3.6903 3.6903 3.9866 3.9866 4.4286 4.4286 4.6606 4.6606 5.6423 5.6423 7.8849 7.8849 8.5968 8.5968 9.2104 9.2104 9.2749 9.2749 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1414 0.2449 ( 1685 PWs) bands (ev): -5.9415 -5.9415 -3.4660 -3.4660 -3.3048 -3.3048 -2.2279 -2.2279 -2.2219 -2.2219 -0.5735 -0.5735 -0.4936 -0.4936 1.3874 1.3874 1.7297 1.7297 3.1522 3.1522 3.3179 3.3179 3.6123 3.6123 4.2974 4.2974 4.6742 4.6742 5.3655 5.3655 5.9846 5.9846 6.9229 6.9229 7.9775 7.9775 8.9376 8.9376 9.2218 9.2218 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1414 0.4899 ( 1698 PWs) bands (ev): -5.2935 -5.2935 -4.3156 -4.3156 -3.7437 -3.7437 -2.5678 -2.5678 -1.8272 -1.8272 -1.1338 -1.1338 -0.2959 -0.2959 1.9849 1.9849 2.4373 2.4373 3.0373 3.0373 4.0805 4.0805 4.3199 4.3199 4.4181 4.4181 5.0995 5.0995 5.7884 5.7884 5.8921 5.8921 6.8006 6.8006 7.2652 7.2652 8.2568 8.2568 8.9795 8.9795 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1414 0.2449 ( 1689 PWs) bands (ev): -5.4996 -5.4996 -4.4499 -4.4499 -3.0934 -3.0934 -3.0050 -3.0050 -1.4268 -1.4268 -1.0276 -1.0276 0.7210 0.7210 1.1365 1.1365 2.0865 2.0865 2.9331 2.9331 3.5491 3.5491 3.8974 3.8974 4.6334 4.6334 4.8853 4.8853 5.1574 5.1574 5.7222 5.7222 6.8770 6.8770 7.0382 7.0382 8.6091 8.6091 9.1776 9.1781 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1414 0.4899 ( 1686 PWs) bands (ev): -4.8654 -4.8654 -4.8568 -4.8568 -3.8968 -3.8968 -3.0096 -3.0096 -1.0106 -1.0106 -0.7950 -0.7950 0.2958 0.2958 1.5647 1.5647 2.5755 2.5755 3.0180 3.0180 3.5830 3.5830 4.0162 4.0162 4.2568 4.2568 4.7128 4.7128 5.1429 5.1429 5.4225 5.4225 7.1004 7.1004 7.8062 7.8062 8.2901 8.2901 8.5989 8.5989 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1414-0.0000 ( 1695 PWs) bands (ev): -5.7187 -5.7187 -3.7636 -3.7636 -3.6508 -3.6508 -2.8737 -2.8737 -1.4102 -1.4102 -0.6006 -0.6006 0.1758 0.1758 1.1510 1.1510 2.0782 2.0782 2.9499 2.9499 3.2184 3.2184 4.3753 4.3753 4.4024 4.4024 4.7062 4.7062 4.8909 4.8909 5.2773 5.2773 7.2812 7.2812 7.6540 7.6540 8.0607 8.0607 9.1833 9.1833 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3536 0.3674 ( 1686 PWs) bands (ev): -4.8655 -4.8655 -4.8567 -4.8567 -3.8968 -3.8968 -3.0096 -3.0096 -1.0106 -1.0106 -0.7949 -0.7949 0.2958 0.2958 1.5646 1.5646 2.5755 2.5755 3.0181 3.0181 3.5830 3.5830 4.0162 4.0162 4.2568 4.2568 4.7129 4.7129 5.1428 5.1428 5.4225 5.4225 7.1004 7.1004 7.8062 7.8062 8.2901 8.2901 8.5989 8.5989 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3536 0.6124 ( 1700 PWs) bands (ev): -5.0637 -5.0637 -4.0724 -4.0724 -4.0210 -4.0210 -4.0196 -4.0196 -0.3816 -0.3816 0.1211 0.1211 0.6828 0.6828 0.7033 0.7033 2.9358 2.9358 2.9747 2.9747 3.6272 3.6272 3.6637 3.6637 3.7042 3.7042 4.5098 4.5098 4.5292 4.5292 4.5337 4.5337 7.9592 7.9592 8.0172 8.0172 8.1684 8.1684 9.2480 9.2480 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3536-0.1225 ( 1698 PWs) bands (ev): -5.2944 -5.2944 -4.2971 -4.2971 -3.7870 -3.7870 -2.4611 -2.4611 -1.8904 -1.8904 -1.2652 -1.2652 -0.1041 -0.1041 1.7129 1.7129 2.7111 2.7111 2.9838 2.9838 4.0697 4.0697 4.2184 4.2184 4.6728 4.6728 4.7395 4.7395 5.8666 5.8666 6.1669 6.1669 6.9011 6.9011 7.0743 7.0743 8.5159 8.5159 8.5903 8.5903 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.5657 0.4899 ( 1686 PWs) bands (ev): -4.8654 -4.8654 -4.8568 -4.8568 -3.8968 -3.8968 -3.0096 -3.0096 -1.0106 -1.0106 -0.7950 -0.7950 0.2958 0.2958 1.5646 1.5646 2.5755 2.5755 3.0181 3.0181 3.5830 3.5830 4.0162 4.0162 4.2568 4.2568 4.7128 4.7128 5.1428 5.1428 5.4225 5.4225 7.1004 7.1004 7.8062 7.8062 8.2901 8.2901 8.5989 8.5989 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.5657 0.9798 ( 1710 PWs) bands (ev): -4.5271 -4.5271 -4.5258 -4.5258 -4.4894 -4.4894 -2.3890 -2.3890 -1.7903 -1.7903 -1.7839 -1.7839 -0.1556 -0.1556 2.4782 2.4782 2.8756 2.8756 2.8967 2.8967 3.9442 3.9442 4.6026 4.6026 4.6090 4.6090 4.9888 4.9888 6.0973 6.0973 6.2271 6.2271 6.6537 6.6537 7.7082 7.7082 8.3633 8.3633 8.4034 8.4034 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 0.7522 0.7522 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.5657-0.0000 ( 1706 PWs) bands (ev): -4.7280 -4.7280 -4.1821 -4.1821 -4.1674 -4.1674 -2.5578 -2.5578 -2.5485 -2.5485 -2.0427 -2.0427 0.1821 0.1821 2.6026 2.6026 2.7766 2.7766 3.5891 3.5891 3.6056 3.6056 4.5803 4.5803 4.6322 4.6322 5.2698 5.2698 6.5894 6.5894 6.7970 6.7970 6.8618 6.8618 7.3728 7.3728 8.2458 8.2458 9.2693 9.2693 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 0.9971 0.9971 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2828-0.0000 ( 1689 PWs) bands (ev): -5.4996 -5.4996 -4.4499 -4.4499 -3.0934 -3.0934 -3.0050 -3.0050 -1.4268 -1.4268 -1.0276 -1.0276 0.7210 0.7210 1.1365 1.1365 2.0865 2.0865 2.9331 2.9331 3.5491 3.5491 3.8974 3.8974 4.6334 4.6334 4.8853 4.8853 5.1574 5.1574 5.7222 5.7222 6.8770 6.8770 7.0382 7.0382 8.6090 8.6090 9.1781 9.1783 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2828 0.2449 ( 1698 PWs) bands (ev): -5.2935 -5.2935 -4.3156 -4.3156 -3.7436 -3.7436 -2.5678 -2.5678 -1.8273 -1.8273 -1.1339 -1.1339 -0.2958 -0.2958 1.9849 1.9849 2.4373 2.4373 3.0373 3.0373 4.0805 4.0805 4.3199 4.3199 4.4181 4.4181 5.0995 5.0995 5.7884 5.7884 5.8920 5.8920 6.8006 6.8006 7.2652 7.2652 8.2568 8.2568 8.9794 8.9794 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2828 0.4899 ( 1706 PWs) bands (ev): -4.7280 -4.7280 -4.1821 -4.1821 -4.1674 -4.1674 -2.5578 -2.5578 -2.5485 -2.5485 -2.0427 -2.0427 0.1821 0.1821 2.6026 2.6026 2.7766 2.7766 3.5891 3.5891 3.6056 3.6056 4.5803 4.5803 4.6322 4.6322 5.2698 5.2698 6.5894 6.5894 6.7970 6.7970 6.8618 6.8618 7.3728 7.3728 8.2458 8.2458 9.2693 9.2693 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 0.9971 0.9971 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0707 0.1225 ( 1695 PWs) bands (ev): -5.7187 -5.7187 -3.7636 -3.7636 -3.6508 -3.6508 -2.8737 -2.8737 -1.4103 -1.4103 -0.6006 -0.6006 0.1758 0.1758 1.1510 1.1510 2.0782 2.0782 2.9499 2.9499 3.2184 3.2184 4.3753 4.3753 4.4024 4.4024 4.7062 4.7062 4.8909 4.8909 5.2773 5.2773 7.2812 7.2812 7.6540 7.6540 8.0607 8.0607 9.1833 9.1833 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0707 0.3674 ( 1698 PWs) bands (ev): -5.2944 -5.2944 -4.2971 -4.2971 -3.7870 -3.7870 -2.4611 -2.4611 -1.8904 -1.8904 -1.2652 -1.2652 -0.1041 -0.1041 1.7129 1.7129 2.7111 2.7111 2.9838 2.9838 4.0697 4.0697 4.2185 4.2185 4.6728 4.6728 4.7395 4.7395 5.8666 5.8666 6.1669 6.1669 6.9011 6.9011 7.0744 7.0744 8.5159 8.5159 8.5903 8.5903 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0707 0.6124 ( 1710 PWs) bands (ev): -4.5271 -4.5271 -4.5258 -4.5258 -4.4895 -4.4895 -2.3891 -2.3891 -1.7903 -1.7903 -1.7839 -1.7839 -0.1556 -0.1556 2.4782 2.4782 2.8755 2.8755 2.8967 2.8967 3.9442 3.9442 4.6026 4.6026 4.6090 4.6090 4.9887 4.9887 6.0973 6.0973 6.2271 6.2271 6.6537 6.6537 7.7082 7.7082 8.3633 8.3633 8.4034 8.4034 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 0.7520 0.7520 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2121 0.1225 ( 1699 PWs) bands (ev): -6.1629 -6.1629 -3.2374 -3.2374 -2.7878 -2.7878 -2.5915 -2.5915 -1.8534 -1.8534 -0.5814 -0.5814 0.0632 0.0632 0.3480 0.3480 1.8423 1.8423 2.4109 2.4109 3.4317 3.4317 3.6903 3.6903 3.9866 3.9866 4.4286 4.4286 4.6606 4.6606 5.6423 5.6423 7.8849 7.8849 8.5968 8.5968 9.2104 9.2104 9.2749 9.2749 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2121 0.3674 ( 1695 PWs) bands (ev): -5.7187 -5.7187 -3.7635 -3.7635 -3.6508 -3.6508 -2.8737 -2.8737 -1.4102 -1.4102 -0.6006 -0.6006 0.1758 0.1758 1.1510 1.1510 2.0782 2.0782 2.9499 2.9499 3.2184 3.2184 4.3753 4.3753 4.4024 4.4024 4.7062 4.7062 4.8909 4.8909 5.2774 5.2774 7.2812 7.2812 7.6540 7.6540 8.0607 8.0607 9.1833 9.1833 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4243 0.2449 ( 1689 PWs) bands (ev): -5.4996 -5.4996 -4.4499 -4.4499 -3.0934 -3.0934 -3.0050 -3.0050 -1.4268 -1.4268 -1.0276 -1.0276 0.7210 0.7210 1.1365 1.1365 2.0865 2.0865 2.9331 2.9331 3.5491 3.5491 3.8974 3.8974 4.6334 4.6334 4.8853 4.8853 5.1574 5.1574 5.7222 5.7222 6.8770 6.8770 7.0382 7.0382 8.6091 8.6091 9.1780 9.1782 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4243 0.4899 ( 1686 PWs) bands (ev): -4.8654 -4.8654 -4.8568 -4.8568 -3.8968 -3.8968 -3.0096 -3.0096 -1.0106 -1.0106 -0.7950 -0.7950 0.2958 0.2958 1.5647 1.5647 2.5755 2.5755 3.0180 3.0180 3.5830 3.5830 4.0162 4.0162 4.2568 4.2568 4.7128 4.7128 5.1429 5.1429 5.4225 5.4225 7.1004 7.1004 7.8062 7.8062 8.2901 8.2901 8.5989 8.5989 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.0707 0.1225 ( 1699 PWs) bands (ev): -6.1629 -6.1629 -3.2374 -3.2374 -2.7878 -2.7878 -2.5915 -2.5915 -1.8534 -1.8534 -0.5814 -0.5814 0.0632 0.0632 0.3480 0.3480 1.8423 1.8423 2.4109 2.4109 3.4317 3.4317 3.6903 3.6903 3.9866 3.9866 4.4286 4.4286 4.6606 4.6606 5.6423 5.6423 7.8849 7.8849 8.5968 8.5968 9.2104 9.2104 9.2749 9.2749 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.0707 0.3674 ( 1695 PWs) bands (ev): -5.7187 -5.7187 -3.7635 -3.7635 -3.6509 -3.6509 -2.8737 -2.8737 -1.4102 -1.4102 -0.6006 -0.6006 0.1758 0.1758 1.1510 1.1510 2.0781 2.0781 2.9499 2.9499 3.2184 3.2184 4.3753 4.3753 4.4024 4.4024 4.7062 4.7062 4.8909 4.8909 5.2774 5.2774 7.2812 7.2812 7.6540 7.6540 8.0607 8.0607 9.1833 9.1833 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.2828 0.2449 ( 1695 PWs) bands (ev): -5.7187 -5.7187 -3.7636 -3.7636 -3.6508 -3.6508 -2.8737 -2.8737 -1.4102 -1.4102 -0.6006 -0.6006 0.1758 0.1758 1.1510 1.1510 2.0782 2.0782 2.9499 2.9499 3.2185 3.2185 4.3753 4.3753 4.4024 4.4024 4.7062 4.7062 4.8909 4.8909 5.2774 5.2774 7.2812 7.2812 7.6540 7.6540 8.0607 8.0607 9.1833 9.1833 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.2828 0.4899 ( 1700 PWs) bands (ev): -5.0637 -5.0637 -4.0724 -4.0724 -4.0210 -4.0210 -4.0196 -4.0196 -0.3816 -0.3816 0.1211 0.1211 0.6828 0.6828 0.7033 0.7033 2.9358 2.9358 2.9747 2.9747 3.6272 3.6272 3.6637 3.6637 3.7042 3.7042 4.5099 4.5099 4.5292 4.5292 4.5337 4.5337 7.9592 7.9592 8.0172 8.0172 8.1685 8.1685 9.2480 9.2480 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.4950 0.3674 ( 1686 PWs) bands (ev): -4.8655 -4.8655 -4.8567 -4.8567 -3.8968 -3.8968 -3.0096 -3.0096 -1.0106 -1.0106 -0.7950 -0.7950 0.2958 0.2958 1.5646 1.5646 2.5755 2.5755 3.0181 3.0181 3.5830 3.5830 4.0162 4.0162 4.2568 4.2568 4.7129 4.7129 5.1428 5.1428 5.4225 5.4225 7.1004 7.1004 7.8062 7.8062 8.2901 8.2901 8.5989 8.5989 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.4950-0.1225 ( 1698 PWs) bands (ev): -5.2944 -5.2944 -4.2971 -4.2971 -3.7870 -3.7870 -2.4611 -2.4611 -1.8904 -1.8904 -1.2652 -1.2652 -0.1041 -0.1041 1.7129 1.7129 2.7111 2.7111 2.9838 2.9838 4.0697 4.0697 4.2185 4.2185 4.6728 4.6728 4.7395 4.7395 5.8666 5.8666 6.1669 6.1669 6.9011 6.9011 7.0744 7.0744 8.5159 8.5159 8.5903 8.5903 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.3536-0.1225 ( 1695 PWs) bands (ev): -5.7187 -5.7187 -3.7636 -3.7636 -3.6508 -3.6508 -2.8737 -2.8737 -1.4103 -1.4103 -0.6006 -0.6006 0.1758 0.1758 1.1510 1.1510 2.0782 2.0782 2.9499 2.9499 3.2184 3.2184 4.3753 4.3753 4.4024 4.4024 4.7062 4.7062 4.8909 4.8909 5.2773 5.2773 7.2812 7.2812 7.6540 7.6540 8.0607 8.0607 9.1833 9.1833 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.3536 0.3674 ( 1698 PWs) bands (ev): -5.2935 -5.2935 -4.3156 -4.3156 -3.7436 -3.7436 -2.5678 -2.5678 -1.8272 -1.8272 -1.1338 -1.1338 -0.2958 -0.2958 1.9849 1.9849 2.4373 2.4373 3.0373 3.0373 4.0805 4.0805 4.3199 4.3199 4.4181 4.4181 5.0995 5.0995 5.7884 5.7884 5.8920 5.8920 6.8006 6.8006 7.2652 7.2652 8.2568 8.2568 8.9795 8.9795 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.1414 0.2449 ( 1685 PWs) bands (ev): -5.9415 -5.9415 -3.4660 -3.4660 -3.3048 -3.3048 -2.2279 -2.2279 -2.2219 -2.2219 -0.5735 -0.5735 -0.4936 -0.4936 1.3874 1.3874 1.7297 1.7297 3.1522 3.1522 3.3179 3.3179 3.6123 3.6123 4.2974 4.2974 4.6742 4.6742 5.3655 5.3655 5.9846 5.9846 6.9229 6.9229 7.9775 7.9775 8.9376 8.9376 9.2218 9.2218 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.1414 0.4899 ( 1698 PWs) bands (ev): -5.2944 -5.2944 -4.2971 -4.2971 -3.7870 -3.7870 -2.4611 -2.4611 -1.8904 -1.8904 -1.2652 -1.2652 -0.1041 -0.1041 1.7129 1.7129 2.7111 2.7111 2.9838 2.9838 4.0697 4.0697 4.2185 4.2185 4.6728 4.6728 4.7395 4.7395 5.8666 5.8666 6.1669 6.1669 6.9011 6.9011 7.0744 7.0744 8.5159 8.5159 8.5903 8.5903 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.1414 0.2449 ( 1689 PWs) bands (ev): -5.4996 -5.4996 -4.4499 -4.4499 -3.0934 -3.0934 -3.0050 -3.0050 -1.4268 -1.4268 -1.0276 -1.0276 0.7210 0.7210 1.1365 1.1365 2.0865 2.0865 2.9331 2.9331 3.5491 3.5491 3.8974 3.8974 4.6334 4.6334 4.8853 4.8853 5.1574 5.1574 5.7222 5.7222 6.8770 6.8770 7.0382 7.0382 8.6091 8.6091 9.1778 9.1781 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.1414 0.4899 ( 1686 PWs) bands (ev): -4.8654 -4.8654 -4.8568 -4.8568 -3.8968 -3.8968 -3.0096 -3.0096 -1.0106 -1.0106 -0.7949 -0.7949 0.2958 0.2958 1.5647 1.5647 2.5755 2.5755 3.0180 3.0180 3.5830 3.5830 4.0162 4.0162 4.2568 4.2568 4.7128 4.7128 5.1428 5.1428 5.4225 5.4225 7.1004 7.1004 7.8062 7.8062 8.2901 8.2901 8.5989 8.5989 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.3536 0.3674 ( 1686 PWs) bands (ev): -4.8655 -4.8655 -4.8568 -4.8568 -3.8968 -3.8968 -3.0096 -3.0096 -1.0106 -1.0106 -0.7950 -0.7950 0.2958 0.2958 1.5646 1.5646 2.5755 2.5755 3.0181 3.0181 3.5830 3.5830 4.0162 4.0162 4.2568 4.2568 4.7128 4.7128 5.1429 5.1429 5.4225 5.4225 7.1004 7.1004 7.8062 7.8062 8.2901 8.2901 8.5989 8.5989 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.3536-0.1225 ( 1698 PWs) bands (ev): -5.2935 -5.2935 -4.3156 -4.3156 -3.7436 -3.7436 -2.5678 -2.5678 -1.8272 -1.8272 -1.1338 -1.1338 -0.2958 -0.2958 1.9849 1.9849 2.4373 2.4373 3.0373 3.0373 4.0805 4.0805 4.3199 4.3199 4.4181 4.4181 5.0995 5.0995 5.7884 5.7884 5.8920 5.8920 6.8006 6.8006 7.2652 7.2652 8.2568 8.2568 8.9794 8.9794 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.5657 0.4899 ( 1686 PWs) bands (ev): -4.8655 -4.8655 -4.8568 -4.8568 -3.8968 -3.8968 -3.0096 -3.0096 -1.0106 -1.0106 -0.7950 -0.7950 0.2958 0.2958 1.5646 1.5646 2.5755 2.5755 3.0181 3.0181 3.5830 3.5830 4.0162 4.0162 4.2568 4.2568 4.7128 4.7128 5.1428 5.1428 5.4225 5.4225 7.1004 7.1004 7.8062 7.8062 8.2901 8.2901 8.5989 8.5989 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000-0.5657 0.9798 ( 1710 PWs) bands (ev): -4.5271 -4.5271 -4.5258 -4.5258 -4.4894 -4.4894 -2.3890 -2.3890 -1.7903 -1.7903 -1.7839 -1.7839 -0.1556 -0.1556 2.4782 2.4782 2.8756 2.8756 2.8967 2.8967 3.9442 3.9442 4.6026 4.6026 4.6090 4.6090 4.9888 4.9888 6.0973 6.0973 6.2271 6.2271 6.6537 6.6537 7.7082 7.7082 8.3633 8.3633 8.4034 8.4034 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 0.7521 0.7521 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.2828 0.2449 ( 1698 PWs) bands (ev): -5.2944 -5.2944 -4.2972 -4.2972 -3.7870 -3.7870 -2.4611 -2.4611 -1.8904 -1.8904 -1.2652 -1.2652 -0.1041 -0.1041 1.7129 1.7129 2.7112 2.7112 2.9838 2.9838 4.0697 4.0697 4.2184 4.2184 4.6728 4.6728 4.7395 4.7395 5.8666 5.8666 6.1669 6.1669 6.9011 6.9011 7.0743 7.0743 8.5159 8.5159 8.5903 8.5903 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.2828 0.4899 ( 1706 PWs) bands (ev): -4.7280 -4.7280 -4.1821 -4.1821 -4.1674 -4.1674 -2.5578 -2.5578 -2.5485 -2.5485 -2.0427 -2.0427 0.1821 0.1821 2.6026 2.6026 2.7766 2.7766 3.5891 3.5891 3.6056 3.6056 4.5803 4.5803 4.6322 4.6322 5.2698 5.2698 6.5894 6.5894 6.7970 6.7970 6.8618 6.8618 7.3728 7.3728 8.2458 8.2458 9.2693 9.2693 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 0.9971 0.9971 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.0707 0.1225 ( 1695 PWs) bands (ev): -5.7187 -5.7187 -3.7636 -3.7636 -3.6508 -3.6508 -2.8737 -2.8737 -1.4102 -1.4102 -0.6006 -0.6006 0.1758 0.1758 1.1510 1.1510 2.0782 2.0782 2.9499 2.9499 3.2185 3.2185 4.3753 4.3753 4.4024 4.4024 4.7062 4.7062 4.8909 4.8909 5.2773 5.2773 7.2812 7.2812 7.6540 7.6540 8.0607 8.0607 9.1833 9.1834 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.0707 0.3674 ( 1698 PWs) bands (ev): -5.2935 -5.2935 -4.3156 -4.3156 -3.7436 -3.7436 -2.5678 -2.5678 -1.8273 -1.8273 -1.1339 -1.1339 -0.2958 -0.2958 1.9849 1.9849 2.4373 2.4373 3.0373 3.0373 4.0805 4.0805 4.3199 4.3199 4.4181 4.4181 5.0995 5.0995 5.7884 5.7884 5.8920 5.8920 6.8006 6.8006 7.2652 7.2652 8.2568 8.2568 8.9794 8.9794 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.6688 ev ! total energy = -94.21626493 Ry Harris-Foulkes estimate = -94.21626493 Ry estimated scf accuracy < 5.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 23.76524346 Ry hartree contribution = 3.03892485 Ry xc contribution = -53.05083612 Ry ewald contribution = -67.96952329 Ry smearing contrib. (-TS) = -0.00007382 Ry convergence has been achieved in 6 iterations Writing output data file Ge.save init_run : 1.18s CPU 1.27s WALL ( 1 calls) electrons : 19.08s CPU 19.69s WALL ( 1 calls) Called by init_run: wfcinit : 1.14s CPU 1.20s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 16.74s CPU 17.27s WALL ( 7 calls) sum_band : 2.27s CPU 2.33s WALL ( 7 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 7 calls) v_h : 0.00s CPU 0.00s WALL ( 7 calls) v_xc : 0.02s CPU 0.01s WALL ( 7 calls) newd : 0.02s CPU 0.03s WALL ( 7 calls) mix_rho : 0.00s CPU 0.01s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.03s WALL ( 945 calls) cegterg : 16.44s CPU 16.78s WALL ( 441 calls) Called by sum_band: sum_band:bec : 0.25s CPU 0.25s WALL ( 441 calls) addusdens : 0.02s CPU 0.01s WALL ( 7 calls) Called by *egterg: h_psi : 9.76s CPU 10.17s WALL ( 1724 calls) s_psi : 0.44s CPU 0.45s WALL ( 1724 calls) g_psi : 0.04s CPU 0.02s WALL ( 1220 calls) cdiaghg : 5.92s CPU 5.93s WALL ( 1598 calls) cegterg:over : 0.41s CPU 0.42s WALL ( 1220 calls) cegterg:upda : 0.28s CPU 0.27s WALL ( 1220 calls) cegterg:last : 0.17s CPU 0.13s WALL ( 441 calls) cdiaghg:chol : 0.30s CPU 0.31s WALL ( 1598 calls) cdiaghg:inve : 0.20s CPU 0.15s WALL ( 1598 calls) cdiaghg:para : 0.45s CPU 0.35s WALL ( 3196 calls) Called by h_psi: h_psi:vloc : 8.61s CPU 8.93s WALL ( 1724 calls) h_psi:vnl : 1.14s CPU 1.22s WALL ( 1724 calls) add_vuspsi : 0.45s CPU 0.50s WALL ( 1724 calls) General routines calbec : 0.91s CPU 0.96s WALL ( 2165 calls) fft : 0.03s CPU 0.03s WALL ( 211 calls) ffts : 0.01s CPU 0.01s WALL ( 56 calls) fftw : 9.59s CPU 9.96s WALL ( 230600 calls) interpolate : 0.01s CPU 0.01s WALL ( 56 calls) Parallel routines fft_scatter : 4.75s CPU 5.05s WALL ( 230867 calls) PWSCF : 22.02s CPU 23.90s WALL This run was terminated on: 19: 7:30 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=