Program PWSCF v.5.4.0 starts on 22Mar2017 at 8:36: 2 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 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 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 band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 16 11 3 482 271 43 Max 17 12 4 490 289 48 Sum 1153 793 241 34973 20053 3221 Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found bravais-lattice index = 14 lattice parameter (alat) = 11.2061 a.u. unit-cell volume = 1656.3851 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 1 number of electrons = 48.00 number of Kohn-Sham states= 58 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)= 11.206075 celldm(2)= 1.000000 celldm(3)= 1.177066 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.177066 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.849570 ) 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. (no inversion) found (note: 6 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,1,0] cryst. s( 2) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 2) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_2 (2) there are 4 classes and 2 irreducible representations the character table: E -E C2 -C2 G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E C2 -C2 G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,1,0] -C2 -2 180 deg rotation - cart. axis [1,1,0] E Cartesian axes number of k points= 33 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2123926), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.4247851), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0400000 k( 5) = ( 0.0000000 0.2000000 0.2123926), wk = 0.0400000 k( 6) = ( 0.0000000 0.2000000 -0.4247851), wk = 0.0400000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0400000 k( 8) = ( 0.0000000 0.4000000 0.2123926), wk = 0.0400000 k( 9) = ( 0.0000000 0.4000000 -0.4247851), wk = 0.0400000 k( 10) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0200000 k( 11) = ( 0.2000000 0.2000000 0.2123926), wk = 0.0400000 k( 12) = ( 0.2000000 0.2000000 -0.4247851), wk = 0.0200000 k( 13) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0400000 k( 14) = ( 0.2000000 0.4000000 0.2123926), wk = 0.0400000 k( 15) = ( 0.2000000 0.4000000 -0.4247851), wk = 0.0400000 k( 16) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0200000 k( 17) = ( 0.4000000 0.4000000 0.2123926), wk = 0.0400000 k( 18) = ( 0.4000000 0.4000000 -0.4247851), wk = 0.0200000 k( 19) = ( 0.0000000 0.2000000 -0.2123926), wk = 0.0400000 k( 20) = ( 0.0000000 0.4000000 -0.2123926), wk = 0.0400000 k( 21) = ( -0.2000000 0.2000000 0.0000000), wk = 0.0200000 k( 22) = ( -0.2000000 0.2000000 -0.2123926), wk = 0.0200000 k( 23) = ( 0.2000000 -0.2000000 -0.2123926), wk = 0.0200000 k( 24) = ( -0.2000000 0.2000000 0.4247851), wk = 0.0200000 k( 25) = ( -0.2000000 0.4000000 -0.0000000), wk = 0.0400000 k( 26) = ( -0.2000000 0.4000000 -0.2123926), wk = 0.0400000 k( 27) = ( 0.2000000 -0.4000000 -0.2123926), wk = 0.0400000 k( 28) = ( -0.2000000 -0.4000000 0.2123926), wk = 0.0400000 k( 29) = ( -0.2000000 0.4000000 0.4247851), wk = 0.0400000 k( 30) = ( -0.4000000 0.4000000 0.0000000), wk = 0.0200000 k( 31) = ( -0.4000000 0.4000000 -0.2123926), wk = 0.0200000 k( 32) = ( 0.4000000 -0.4000000 -0.2123926), wk = 0.0200000 k( 33) = ( -0.4000000 0.4000000 0.4247851), wk = 0.0200000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0400000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0400000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0400000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0400000 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0400000 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0400000 k( 10) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0200000 k( 11) = ( 0.2000000 0.2000000 0.2500000), wk = 0.0400000 k( 12) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0200000 k( 13) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0400000 k( 14) = ( 0.2000000 0.4000000 0.2500000), wk = 0.0400000 k( 15) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0400000 k( 16) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0200000 k( 17) = ( 0.4000000 0.4000000 0.2500000), wk = 0.0400000 k( 18) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0200000 k( 19) = ( 0.0000000 0.2000000 -0.2500000), wk = 0.0400000 k( 20) = ( 0.0000000 0.4000000 -0.2500000), wk = 0.0400000 k( 21) = ( -0.2000000 0.2000000 0.0000000), wk = 0.0200000 k( 22) = ( -0.2000000 0.2000000 -0.2500000), wk = 0.0200000 k( 23) = ( 0.2000000 -0.2000000 -0.2500000), wk = 0.0200000 k( 24) = ( -0.2000000 0.2000000 0.5000000), wk = 0.0200000 k( 25) = ( -0.2000000 0.4000000 -0.0000000), wk = 0.0400000 k( 26) = ( -0.2000000 0.4000000 -0.2500000), wk = 0.0400000 k( 27) = ( 0.2000000 -0.4000000 -0.2500000), wk = 0.0400000 k( 28) = ( -0.2000000 -0.4000000 0.2500000), wk = 0.0400000 k( 29) = ( -0.2000000 0.4000000 0.5000000), wk = 0.0400000 k( 30) = ( -0.4000000 0.4000000 0.0000000), wk = 0.0200000 k( 31) = ( -0.4000000 0.4000000 -0.2500000), wk = 0.0200000 k( 32) = ( 0.4000000 -0.4000000 -0.2500000), wk = 0.0200000 k( 33) = ( -0.4000000 0.4000000 0.5000000), wk = 0.0200000 Dense grid: 34973 G-vectors FFT dimensions: ( 40, 40, 45) Smooth grid: 20053 G-vectors FFT dimensions: ( 32, 32, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 80, 58) NL pseudopotentials 0.10 Mb ( 40, 168) Each V/rho on FFT grid 0.02 Mb ( 1600) Each G-vector array 0.00 Mb ( 484) G-vector shells 0.00 Mb ( 238) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.28 Mb ( 80, 232) Each subspace H/S matrix 0.02 Mb ( 38, 38) Each matrix 0.30 Mb ( 168, 2, 58) Arrays for rho mixing 0.20 Mb ( 1600, 8) Initial potential from superposition of free atoms starting charge 47.99158, renormalised to 48.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 2.9 secs per-process dynamical memory: 8.9 Mb Self-consistent Calculation iteration # 1 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.66E-04, avg # of iterations = 3.0 total cpu time spent up to now is 12.4 secs total energy = -141.31378054 Ry Harris-Foulkes estimate = -141.33620387 Ry estimated scf accuracy < 0.12606359 Ry iteration # 2 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-04, avg # of iterations = 1.0 total cpu time spent up to now is 15.9 secs total energy = -141.31858142 Ry Harris-Foulkes estimate = -141.32168197 Ry estimated scf accuracy < 0.01082826 Ry iteration # 3 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-05, avg # of iterations = 5.3 total cpu time spent up to now is 23.9 secs total energy = -141.31977813 Ry Harris-Foulkes estimate = -141.32060323 Ry estimated scf accuracy < 0.00161508 Ry iteration # 4 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.36E-06, avg # of iterations = 4.8 total cpu time spent up to now is 31.5 secs total energy = -141.32013714 Ry Harris-Foulkes estimate = -141.32018234 Ry estimated scf accuracy < 0.00008401 Ry iteration # 5 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-07, avg # of iterations = 2.1 total cpu time spent up to now is 36.7 secs total energy = -141.32015814 Ry Harris-Foulkes estimate = -141.32015854 Ry estimated scf accuracy < 0.00000099 Ry iteration # 6 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-09, avg # of iterations = 3.1 total cpu time spent up to now is 44.4 secs total energy = -141.32015857 Ry Harris-Foulkes estimate = -141.32015868 Ry estimated scf accuracy < 0.00000022 Ry iteration # 7 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.66E-10, avg # of iterations = 3.0 total cpu time spent up to now is 52.3 secs total energy = -141.32015859 Ry Harris-Foulkes estimate = -141.32015871 Ry estimated scf accuracy < 0.00000033 Ry iteration # 8 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.66E-10, avg # of iterations = 2.1 total cpu time spent up to now is 58.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2507 PWs) bands (ev): -6.3125 -6.3125 -3.8792 -3.8792 -3.8789 -3.8789 -3.0763 -3.0763 -2.3883 -2.3883 -2.3828 -2.3828 -2.2758 -2.2758 -0.0138 -0.0138 0.3823 0.3823 0.4073 0.4073 0.4124 0.4124 0.8815 0.8815 2.3547 2.3547 2.4562 2.4562 2.4578 2.4578 2.9853 2.9853 3.0434 3.0434 3.4524 3.4524 3.4959 3.4959 4.4554 4.4554 5.2441 5.2441 5.2620 5.2620 5.2956 5.2956 6.1194 6.1194 7.6215 7.6215 8.0016 8.0016 8.0116 8.0116 8.7570 8.7570 9.7638 9.7638 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 0.2124 ( 2491 PWs) bands (ev): -6.1443 -6.1443 -4.8588 -4.8588 -3.0292 -3.0255 -2.9589 -2.9560 -2.7287 -2.7221 -2.2281 -2.2238 -1.7582 -1.7562 -0.6749 -0.6680 -0.0765 -0.0688 0.5876 0.6206 0.7501 0.7841 0.7864 0.7948 1.6988 1.7033 1.9837 2.0023 3.1984 3.2471 3.4013 3.4149 3.6858 3.7264 3.7903 3.8163 3.9499 4.0145 4.1233 4.1924 4.7995 4.8707 5.2177 5.2321 5.3572 5.3780 5.4252 5.4422 8.1965 8.2133 8.2153 8.2525 8.4717 8.4992 8.6949 8.7147 8.9542 8.9569 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 0.0000-0.4248 ( 2482 PWs) bands (ev): -5.6482 -5.6482 -5.6481 -5.6481 -2.9094 -2.9094 -2.9033 -2.9033 -2.3392 -2.3392 -2.3330 -2.3330 -1.2591 -1.2591 -1.2564 -1.2564 0.1415 0.1415 0.1579 0.1579 0.7161 0.7161 0.7315 0.7315 1.7063 1.7063 1.7266 1.7266 3.3650 3.3650 3.3942 3.3942 4.1140 4.1140 4.2057 4.2057 4.3359 4.3359 4.4352 4.4352 5.0181 5.0181 5.0399 5.0399 5.5371 5.5371 5.5494 5.5494 7.0723 7.0723 7.1097 7.1097 7.9190 7.9190 7.9272 7.9272 9.7187 9.7187 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 0.2000-0.0000 ( 2500 PWs) bands (ev): -6.1566 -6.1566 -4.1089 -4.1078 -3.7491 -3.7479 -3.3982 -3.3959 -2.6457 -2.6379 -2.3786 -2.3770 -1.5860 -1.5766 -0.7175 -0.7078 -0.4038 -0.4026 0.2692 0.2786 0.9793 0.9808 1.2470 1.2511 2.0729 2.0752 2.4820 2.4892 2.8448 2.8501 3.2081 3.2217 3.6490 3.6573 3.8897 3.9047 3.9809 4.0110 4.4348 4.4936 4.8344 4.8616 4.9184 4.9571 5.3246 5.3434 5.9962 6.0105 8.1356 8.1451 8.1826 8.1908 8.6488 8.6715 8.9576 8.9580 9.2105 9.2141 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 0.2000 0.2124 ( 2501 PWs) bands (ev): -5.9904 -5.9904 -4.7458 -4.7457 -3.6846 -3.6836 -3.0219 -3.0191 -2.6961 -2.6940 -2.2819 -2.2749 -1.3474 -1.3378 -0.7580 -0.7495 -0.3618 -0.3570 0.0741 0.0787 0.6732 0.6902 1.3127 1.3248 2.0510 2.0580 2.4842 2.4931 2.6867 2.7003 3.3453 3.3879 3.7540 3.7788 4.1805 4.2081 4.4294 4.4494 4.4957 4.5196 4.8523 4.8871 5.0201 5.0523 5.5075 5.5558 5.6184 5.6549 7.5912 7.6060 8.0147 8.0318 8.5161 8.5395 8.6633 8.6807 8.9508 8.9571 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 0.2000-0.4248 ( 2476 PWs) bands (ev): -5.5028 -5.5027 -5.5027 -5.5026 -3.3512 -3.3512 -3.3482 -3.3481 -2.3928 -2.3928 -2.3887 -2.3887 -0.8151 -0.8151 -0.8023 -0.8023 -0.3183 -0.3183 -0.3135 -0.3135 0.8742 0.8742 0.8978 0.8978 2.0788 2.0788 2.0923 2.0923 3.1682 3.1682 3.2004 3.2004 4.2570 4.2570 4.2788 4.2788 4.6444 4.6444 4.7078 4.7078 4.9576 4.9576 5.0222 5.0222 5.6268 5.6268 5.6448 5.6448 7.4213 7.4213 7.4669 7.4669 8.4443 8.4443 8.4642 8.4642 8.5662 8.5662 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 0.4000-0.0000 ( 2506 PWs) bands (ev): -5.6950 -5.6949 -4.9560 -4.9557 -3.4258 -3.4234 -3.3051 -3.3046 -2.4976 -2.4916 -2.4479 -2.4450 -1.8090 -1.8060 -1.4847 -1.4760 -0.3426 -0.3329 -0.2307 -0.2184 1.3510 1.3566 1.5184 1.5285 2.2336 2.2373 2.6800 2.6907 3.2094 3.2155 3.3207 3.3458 3.7038 3.7041 4.1927 4.2080 4.2202 4.2319 4.9176 4.9444 5.0001 5.0006 5.5918 5.6099 5.9851 5.9887 6.1208 6.1287 7.0331 7.0455 8.1303 8.1389 8.6137 8.6373 8.7507 8.7623 9.1242 9.1497 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 0.4000 0.2124 ( 2491 PWs) bands (ev): -5.5384 -5.5383 -4.8665 -4.8661 -4.1145 -4.1132 -3.5676 -3.5657 -2.2841 -2.2820 -2.0149 -2.0065 -1.6720 -1.6675 -1.3422 -1.3358 -0.2702 -0.2570 -0.0868 -0.0756 0.9358 0.9384 1.2802 1.2950 2.2330 2.2480 2.4524 2.4595 3.1179 3.1244 4.1324 4.1533 4.1908 4.2113 4.2627 4.2921 4.5326 4.5691 4.7556 4.7818 5.0215 5.0284 5.2158 5.2375 5.7757 5.8070 5.8610 5.8867 7.2202 7.2400 7.7293 7.7411 8.2706 8.2888 8.5001 8.5143 8.6014 8.6253 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 0.4000-0.4248 ( 2500 PWs) bands (ev): -5.1084 -5.1084 -5.1082 -5.1082 -4.1733 -4.1732 -4.1724 -4.1724 -1.9979 -1.9978 -1.9944 -1.9944 -1.3074 -1.3074 -1.3015 -1.3015 -0.0941 -0.0941 -0.0853 -0.0853 0.8612 0.8612 0.8782 0.8782 2.4304 2.4304 2.4353 2.4353 3.4315 3.4315 3.4372 3.4372 4.1059 4.1059 4.1239 4.1240 5.1791 5.1791 5.2520 5.2520 5.4766 5.4766 5.5416 5.5416 5.7328 5.7328 5.7650 5.7650 6.9597 6.9598 6.9747 6.9747 7.8739 7.8739 7.8920 7.8920 8.7030 8.7030 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 0.2000-0.0000 ( 2509 PWs) bands (ev): -6.0010 -6.0010 -3.9806 -3.9786 -3.9385 -3.9382 -3.3783 -3.3775 -3.1762 -3.1736 -2.0224 -2.0133 -1.7082 -1.7073 -0.9368 -0.9319 -0.7514 -0.7359 0.2604 0.2785 1.2344 1.2468 1.2483 1.2677 2.0858 2.1062 2.5380 2.5570 3.4243 3.4429 3.5209 3.5330 3.6173 3.6174 4.0954 4.1005 4.1793 4.2482 4.2633 4.3149 5.1175 5.1461 5.2566 5.3096 5.5245 5.5265 6.1165 6.1193 7.6941 7.7372 8.1536 8.1561 8.4156 8.4351 8.7722 8.7944 9.3269 9.3282 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 0.2000 0.2124 ( 2500 PWs) bands (ev): -5.8369 -5.8369 -4.6284 -4.6283 -3.6412 -3.6380 -3.4991 -3.4974 -2.8289 -2.8250 -2.3356 -2.3285 -1.5390 -1.5368 -0.8915 -0.8849 -0.4932 -0.4805 0.1913 0.2057 0.8735 0.8748 1.5439 1.5538 2.4085 2.4234 2.7641 2.7792 2.8558 2.8705 3.1855 3.2271 3.9219 3.9368 4.0498 4.0764 4.3820 4.3933 4.6817 4.7055 5.0371 5.0788 5.4035 5.4554 5.5108 5.5588 5.7483 5.7608 7.6145 7.6370 7.8632 7.8932 8.2548 8.2906 8.6176 8.6458 9.1831 9.2137 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 0.2000-0.4248 ( 2498 PWs) bands (ev): -5.3577 -5.3577 -5.3576 -5.3576 -3.4229 -3.4229 -3.4189 -3.4189 -2.7760 -2.7760 -2.7718 -2.7718 -1.0455 -1.0455 -1.0389 -1.0389 -0.0740 -0.0740 -0.0685 -0.0685 1.1172 1.1172 1.1352 1.1352 2.4823 2.4823 2.4959 2.4959 3.4071 3.4071 3.4528 3.4528 3.8540 3.8540 3.8811 3.8811 4.6577 4.6577 4.6942 4.6942 5.0444 5.0445 5.0852 5.0852 5.5797 5.5797 5.6183 5.6183 7.8933 7.8933 7.9384 7.9384 8.4610 8.4610 8.4843 8.4843 8.9438 8.9438 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 0.4000-0.0000 ( 2497 PWs) bands (ev): -5.5403 -5.5402 -4.8034 -4.8030 -3.5519 -3.5512 -3.2399 -3.2395 -3.0780 -3.0749 -2.5643 -2.5627 -1.8972 -1.8894 -1.5586 -1.5522 -0.3904 -0.3687 -0.1311 -0.1111 1.3901 1.4008 1.4624 1.4735 2.3153 2.3163 2.7838 2.8090 3.2545 3.2771 3.6581 3.6653 4.1860 4.1920 4.7085 4.7322 4.8297 4.8420 5.1418 5.1771 5.2584 5.3081 5.4961 5.5202 6.0774 6.1032 6.2061 6.2112 7.0220 7.0371 7.5547 7.5727 8.1358 8.1556 8.6686 8.7037 8.9725 8.9868 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 0.4000 0.2124 ( 2509 PWs) bands (ev): -5.3861 -5.3860 -4.7182 -4.7177 -4.0252 -4.0238 -3.5625 -3.5600 -2.8725 -2.8696 -2.3923 -2.3882 -2.0307 -2.0245 -1.5330 -1.5278 -0.0024 0.0164 0.0750 0.0923 1.2862 1.2905 1.5689 1.5754 2.6374 2.6579 2.9045 2.9214 3.2250 3.2399 3.7215 3.7387 4.0000 4.0148 4.4099 4.4214 4.6608 4.6852 4.9863 5.0233 5.2959 5.3304 5.5636 5.5866 5.7515 5.7655 6.0024 6.0100 7.1719 7.1924 7.5028 7.5107 8.0004 8.0287 8.3609 8.3727 8.6901 8.7021 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 0.4000-0.4248 ( 2508 PWs) bands (ev): -4.9640 -4.9639 -4.9637 -4.9637 -4.0652 -4.0652 -4.0641 -4.0640 -2.5680 -2.5679 -2.5657 -2.5656 -1.8380 -1.8380 -1.8355 -1.8355 0.5406 0.5407 0.5480 0.5480 1.2688 1.2688 1.2813 1.2813 2.8754 2.8755 2.8839 2.8839 3.5651 3.5651 3.5865 3.5865 4.1335 4.1335 4.1664 4.1664 4.7499 4.7499 4.8029 4.8029 5.0545 5.0545 5.0758 5.0758 5.6616 5.6616 5.7240 5.7240 7.4560 7.4561 7.4753 7.4753 8.2795 8.2795 8.2973 8.2973 9.0337 9.0338 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 0.4000-0.0000 ( 2518 PWs) bands (ev): -5.0835 -5.0833 -4.3786 -4.3774 -4.3330 -4.3326 -3.6764 -3.6746 -2.9194 -2.9183 -2.7786 -2.7771 -1.9696 -1.9656 -1.7871 -1.7846 -0.5167 -0.5082 -0.4190 -0.4095 1.3345 1.3472 1.3521 1.3684 2.9632 2.9643 3.4182 3.4282 4.0242 4.0357 4.2000 4.2289 5.1069 5.1235 5.1426 5.1621 5.2104 5.2227 5.3593 5.3941 5.7419 5.7596 5.8212 5.8641 5.9240 5.9356 6.1934 6.2112 6.9991 7.0118 7.0852 7.1011 7.3829 7.4006 8.2471 8.2586 8.4600 8.4683 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 0.4000 0.2124 ( 2513 PWs) bands (ev): -4.9408 -4.9407 -4.3481 -4.3470 -4.2038 -4.2019 -3.7932 -3.7920 -3.0732 -3.0713 -2.9424 -2.9401 -2.4857 -2.4822 -2.1216 -2.1201 0.2175 0.2263 0.2897 0.2979 1.6835 1.6863 1.8359 1.8420 2.9897 2.9982 3.2765 3.3000 4.0887 4.0951 4.2823 4.3039 4.5510 4.5682 4.7334 4.7750 4.8088 4.8441 4.8709 4.9103 5.3602 5.3898 5.4256 5.4520 5.6838 5.6953 5.7451 5.7778 7.4926 7.5335 7.6489 7.6563 7.7361 7.7617 8.0733 8.0935 8.2153 8.2464 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 0.4000-0.4248 ( 2490 PWs) bands (ev): -4.5701 -4.5701 -4.5698 -4.5698 -3.9751 -3.9751 -3.9734 -3.9734 -3.1427 -3.1427 -3.1395 -3.1395 -2.6253 -2.6253 -2.6235 -2.6234 1.2904 1.2904 1.2947 1.2947 1.7042 1.7042 1.7118 1.7118 3.4585 3.4585 3.4728 3.4728 3.8158 3.8159 3.8468 3.8468 4.1617 4.1617 4.1936 4.1936 4.5691 4.5691 4.6096 4.6096 5.0584 5.0584 5.1184 5.1184 5.4954 5.4954 5.5512 5.5512 7.5544 7.5544 7.5814 7.5814 7.8792 7.8792 7.9260 7.9260 8.4838 8.4838 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 0.2000-0.2124 ( 2501 PWs) bands (ev): -5.9904 -5.9904 -4.7458 -4.7457 -3.6846 -3.6836 -3.0219 -3.0191 -2.6961 -2.6940 -2.2819 -2.2749 -1.3474 -1.3378 -0.7580 -0.7494 -0.3619 -0.3571 0.0742 0.0787 0.6731 0.6902 1.3127 1.3248 2.0510 2.0580 2.4842 2.4931 2.6867 2.7003 3.3453 3.3879 3.7540 3.7788 4.1805 4.2081 4.4294 4.4494 4.4957 4.5196 4.8523 4.8871 5.0201 5.0523 5.5075 5.5558 5.6185 5.6549 7.5912 7.6060 8.0147 8.0318 8.5161 8.5395 8.6633 8.6806 8.9508 8.9571 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 0.4000-0.2124 ( 2491 PWs) bands (ev): -5.5384 -5.5383 -4.8665 -4.8661 -4.1145 -4.1132 -3.5676 -3.5657 -2.2841 -2.2820 -2.0149 -2.0065 -1.6720 -1.6674 -1.3422 -1.3358 -0.2702 -0.2570 -0.0868 -0.0756 0.9358 0.9384 1.2802 1.2950 2.2330 2.2480 2.4523 2.4595 3.1179 3.1244 4.1324 4.1533 4.1909 4.2113 4.2627 4.2921 4.5326 4.5691 4.7556 4.7818 5.0215 5.0284 5.2158 5.2375 5.7757 5.8069 5.8610 5.8867 7.2201 7.2400 7.7293 7.7411 8.2707 8.2888 8.5001 8.5143 8.6014 8.6253 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 0.2000 0.0000 ( 2509 PWs) bands (ev): -6.0010 -6.0010 -3.9806 -3.9786 -3.9385 -3.9382 -3.3783 -3.3775 -3.1762 -3.1736 -2.0224 -2.0133 -1.7082 -1.7073 -0.9368 -0.9319 -0.7514 -0.7359 0.2604 0.2785 1.2344 1.2468 1.2483 1.2677 2.0858 2.1062 2.5380 2.5570 3.4243 3.4429 3.5209 3.5330 3.6173 3.6174 4.0954 4.1005 4.1793 4.2482 4.2633 4.3149 5.1175 5.1461 5.2566 5.3096 5.5245 5.5265 6.1165 6.1193 7.6941 7.7372 8.1536 8.1561 8.4156 8.4351 8.7722 8.7944 9.3268 9.3282 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 0.2000-0.2124 ( 2500 PWs) bands (ev): -5.8369 -5.8369 -4.6284 -4.6283 -3.6412 -3.6380 -3.4991 -3.4974 -2.8289 -2.8250 -2.3356 -2.3285 -1.5390 -1.5368 -0.8915 -0.8849 -0.4932 -0.4806 0.1913 0.2057 0.8735 0.8748 1.5439 1.5538 2.4085 2.4234 2.7641 2.7792 2.8558 2.8705 3.1855 3.2271 3.9219 3.9368 4.0498 4.0764 4.3820 4.3933 4.6817 4.7055 5.0371 5.0788 5.4035 5.4554 5.5108 5.5588 5.7483 5.7608 7.6145 7.6370 7.8632 7.8932 8.2548 8.2906 8.6176 8.6458 9.1831 9.2137 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 = 0.2000-0.2000-0.2124 ( 2500 PWs) bands (ev): -5.8369 -5.8369 -4.6284 -4.6283 -3.6413 -3.6380 -3.4991 -3.4974 -2.8289 -2.8250 -2.3356 -2.3285 -1.5390 -1.5368 -0.8915 -0.8849 -0.4932 -0.4805 0.1913 0.2057 0.8735 0.8748 1.5439 1.5538 2.4085 2.4234 2.7641 2.7792 2.8558 2.8705 3.1855 3.2271 3.9219 3.9368 4.0498 4.0764 4.3820 4.3932 4.6817 4.7055 5.0371 5.0788 5.4034 5.4554 5.5108 5.5588 5.7483 5.7608 7.6145 7.6370 7.8632 7.8932 8.2548 8.2906 8.6176 8.6458 9.1831 9.2137 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 0.2000 0.4248 ( 2498 PWs) bands (ev): -5.3577 -5.3577 -5.3576 -5.3576 -3.4229 -3.4229 -3.4190 -3.4189 -2.7760 -2.7760 -2.7718 -2.7718 -1.0455 -1.0455 -1.0390 -1.0389 -0.0741 -0.0740 -0.0685 -0.0685 1.1172 1.1172 1.1352 1.1352 2.4823 2.4823 2.4959 2.4959 3.4071 3.4071 3.4528 3.4528 3.8540 3.8541 3.8811 3.8811 4.6577 4.6577 4.6942 4.6942 5.0444 5.0445 5.0852 5.0852 5.5797 5.5797 5.6183 5.6183 7.8933 7.8933 7.9384 7.9384 8.4610 8.4610 8.4843 8.4843 8.9438 8.9438 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 0.4000-0.0000 ( 2497 PWs) bands (ev): -5.5403 -5.5402 -4.8034 -4.8030 -3.5519 -3.5512 -3.2399 -3.2395 -3.0780 -3.0749 -2.5643 -2.5627 -1.8972 -1.8894 -1.5586 -1.5522 -0.3904 -0.3687 -0.1311 -0.1111 1.3901 1.4008 1.4624 1.4735 2.3153 2.3163 2.7838 2.8090 3.2545 3.2771 3.6581 3.6653 4.1860 4.1920 4.7085 4.7322 4.8297 4.8420 5.1418 5.1771 5.2584 5.3081 5.4961 5.5202 6.0774 6.1032 6.2061 6.2112 7.0220 7.0371 7.5547 7.5727 8.1358 8.1556 8.6686 8.7037 8.9725 8.9868 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 0.4000-0.2124 ( 2509 PWs) bands (ev): -5.3861 -5.3860 -4.7181 -4.7177 -4.0252 -4.0238 -3.5625 -3.5600 -2.8725 -2.8697 -2.3923 -2.3881 -2.0307 -2.0245 -1.5330 -1.5278 -0.0024 0.0164 0.0750 0.0923 1.2862 1.2905 1.5689 1.5753 2.6374 2.6579 2.9045 2.9214 3.2250 3.2398 3.7215 3.7387 4.0000 4.0148 4.4099 4.4214 4.6608 4.6853 4.9863 5.0233 5.2959 5.3304 5.5636 5.5866 5.7515 5.7655 6.0024 6.0100 7.1719 7.1924 7.5028 7.5107 8.0004 8.0287 8.3609 8.3727 8.6901 8.7021 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 = 0.2000-0.4000-0.2124 ( 2509 PWs) bands (ev): -5.3861 -5.3860 -4.7182 -4.7177 -4.0252 -4.0238 -3.5625 -3.5600 -2.8725 -2.8696 -2.3923 -2.3882 -2.0308 -2.0245 -1.5330 -1.5278 -0.0024 0.0164 0.0750 0.0923 1.2862 1.2905 1.5689 1.5754 2.6374 2.6579 2.9045 2.9214 3.2250 3.2399 3.7215 3.7387 4.0000 4.0148 4.4099 4.4214 4.6608 4.6852 4.9863 5.0233 5.2959 5.3304 5.5636 5.5866 5.7515 5.7655 6.0024 6.0100 7.1719 7.1924 7.5028 7.5107 8.0004 8.0287 8.3609 8.3727 8.6901 8.7021 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 =-0.2000-0.4000 0.2124 ( 2509 PWs) bands (ev): -5.3861 -5.3860 -4.7181 -4.7177 -4.0252 -4.0238 -3.5625 -3.5600 -2.8725 -2.8697 -2.3923 -2.3881 -2.0308 -2.0245 -1.5330 -1.5278 -0.0024 0.0164 0.0750 0.0923 1.2862 1.2905 1.5689 1.5753 2.6374 2.6579 2.9045 2.9214 3.2250 3.2398 3.7215 3.7387 4.0000 4.0148 4.4099 4.4214 4.6608 4.6853 4.9863 5.0233 5.2959 5.3304 5.5636 5.5866 5.7515 5.7655 6.0024 6.0100 7.1719 7.1924 7.5028 7.5107 8.0004 8.0287 8.3609 8.3727 8.6901 8.7021 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 0.4000 0.4248 ( 2508 PWs) bands (ev): -4.9640 -4.9639 -4.9637 -4.9637 -4.0652 -4.0652 -4.0641 -4.0640 -2.5679 -2.5679 -2.5656 -2.5656 -1.8380 -1.8380 -1.8356 -1.8355 0.5406 0.5407 0.5480 0.5480 1.2688 1.2688 1.2813 1.2813 2.8754 2.8755 2.8839 2.8839 3.5651 3.5651 3.5865 3.5865 4.1335 4.1335 4.1664 4.1664 4.7499 4.7499 4.8029 4.8029 5.0545 5.0545 5.0758 5.0758 5.6616 5.6616 5.7240 5.7240 7.4560 7.4561 7.4753 7.4753 8.2795 8.2795 8.2973 8.2973 9.0339 9.0347 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 0.4000 0.0000 ( 2518 PWs) bands (ev): -5.0835 -5.0833 -4.3786 -4.3774 -4.3330 -4.3326 -3.6764 -3.6746 -2.9194 -2.9183 -2.7786 -2.7771 -1.9696 -1.9656 -1.7871 -1.7846 -0.5167 -0.5082 -0.4190 -0.4095 1.3345 1.3472 1.3521 1.3684 2.9632 2.9643 3.4182 3.4282 4.0242 4.0357 4.2000 4.2289 5.1069 5.1235 5.1426 5.1621 5.2104 5.2227 5.3593 5.3941 5.7419 5.7596 5.8212 5.8641 5.9240 5.9356 6.1934 6.2112 6.9991 7.0118 7.0852 7.1011 7.3829 7.4006 8.2471 8.2586 8.4600 8.4683 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 0.4000-0.2124 ( 2513 PWs) bands (ev): -4.9408 -4.9407 -4.3481 -4.3470 -4.2038 -4.2018 -3.7932 -3.7920 -3.0732 -3.0713 -2.9424 -2.9401 -2.4857 -2.4822 -2.1216 -2.1200 0.2175 0.2263 0.2897 0.2979 1.6835 1.6863 1.8359 1.8420 2.9897 2.9982 3.2765 3.3000 4.0887 4.0951 4.2823 4.3039 4.5510 4.5682 4.7334 4.7750 4.8088 4.8441 4.8709 4.9103 5.3602 5.3898 5.4256 5.4520 5.6838 5.6953 5.7451 5.7778 7.4926 7.5335 7.6489 7.6563 7.7361 7.7617 8.0733 8.0935 8.2153 8.2463 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 = 0.4000-0.4000-0.2124 ( 2513 PWs) bands (ev): -4.9408 -4.9407 -4.3481 -4.3470 -4.2038 -4.2019 -3.7932 -3.7920 -3.0732 -3.0713 -2.9424 -2.9401 -2.4857 -2.4822 -2.1216 -2.1201 0.2175 0.2263 0.2897 0.2979 1.6835 1.6863 1.8359 1.8420 2.9897 2.9982 3.2765 3.3000 4.0887 4.0951 4.2823 4.3039 4.5509 4.5682 4.7335 4.7750 4.8088 4.8441 4.8709 4.9103 5.3602 5.3898 5.4256 5.4520 5.6838 5.6953 5.7451 5.7778 7.4926 7.5335 7.6489 7.6563 7.7361 7.7617 8.0733 8.0935 8.2153 8.2464 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 0.4000 0.4248 ( 2490 PWs) bands (ev): -4.5701 -4.5701 -4.5698 -4.5698 -3.9751 -3.9751 -3.9735 -3.9734 -3.1427 -3.1427 -3.1395 -3.1395 -2.6254 -2.6253 -2.6235 -2.6234 1.2904 1.2904 1.2947 1.2948 1.7042 1.7042 1.7118 1.7118 3.4585 3.4585 3.4728 3.4728 3.8158 3.8159 3.8468 3.8468 4.1617 4.1617 4.1936 4.1936 4.5691 4.5691 4.6095 4.6096 5.0584 5.0584 5.1184 5.1184 5.4954 5.4954 5.5512 5.5512 7.5544 7.5544 7.5813 7.5814 7.8792 7.8792 7.9260 7.9260 8.4837 8.4842 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 6.5145 ev ! total energy = -141.32015865 Ry Harris-Foulkes estimate = -141.32015865 Ry estimated scf accuracy < 2.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 36.59927961 Ry hartree contribution = 4.40162176 Ry xc contribution = -79.57710662 Ry ewald contribution = -102.74395340 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file Ge.save init_run : 4.67s CPU 2.46s WALL ( 1 calls) electrons : 104.18s CPU 55.61s WALL ( 1 calls) Called by init_run: wfcinit : 4.19s CPU 2.19s WALL ( 1 calls) potinit : 0.29s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 92.19s CPU 49.16s WALL ( 9 calls) sum_band : 11.54s CPU 6.19s WALL ( 9 calls) v_of_rho : 0.31s CPU 0.15s WALL ( 9 calls) v_h : 0.01s CPU 0.00s WALL ( 9 calls) v_xc : 0.30s CPU 0.15s WALL ( 9 calls) newd : 0.20s CPU 0.10s WALL ( 9 calls) mix_rho : 0.06s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.03s WALL ( 627 calls) cegterg : 91.57s CPU 48.84s WALL ( 297 calls) Called by sum_band: sum_band:bec : 0.96s CPU 0.49s WALL ( 297 calls) addusdens : 0.05s CPU 0.03s WALL ( 9 calls) Called by *egterg: h_psi : 45.42s CPU 24.77s WALL ( 1204 calls) s_psi : 1.75s CPU 0.89s WALL ( 1204 calls) g_psi : 0.01s CPU 0.01s WALL ( 874 calls) cdiaghg : 41.48s CPU 21.70s WALL ( 1138 calls) cegterg:over : 3.02s CPU 1.54s WALL ( 874 calls) cegterg:upda : 1.33s CPU 0.70s WALL ( 874 calls) cegterg:last : 0.59s CPU 0.33s WALL ( 297 calls) cdiaghg:chol : 1.49s CPU 0.78s WALL ( 1138 calls) cdiaghg:inve : 0.79s CPU 0.42s WALL ( 1138 calls) cdiaghg:para : 2.33s CPU 1.28s WALL ( 2276 calls) Called by h_psi: h_psi:vloc : 40.23s CPU 21.98s WALL ( 1204 calls) h_psi:vnl : 5.15s CPU 2.76s WALL ( 1204 calls) add_vuspsi : 2.46s CPU 1.32s WALL ( 1204 calls) General routines calbec : 3.62s CPU 1.90s WALL ( 1501 calls) fft : 0.42s CPU 0.22s WALL ( 273 calls) ffts : 0.04s CPU 0.02s WALL ( 72 calls) fftw : 48.18s CPU 26.32s WALL ( 224288 calls) interpolate : 0.08s CPU 0.05s WALL ( 72 calls) Parallel routines fft_scatter : 39.98s CPU 21.81s WALL ( 224633 calls) PWSCF : 1m52.90s CPU 1m 2.89s WALL This run was terminated on: 8:37: 5 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=