Program PWSCF v.5.1.1 starts on 28Jul2015 at 2: 6:37 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 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 61 36 10 2515 1108 169 Max 62 37 13 2520 1123 174 Sum 1969 1159 337 80557 35717 5509 bravais-lattice index = 14 lattice parameter (alat) = 9.4205 a.u. unit-cell volume = 819.9310 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 2 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.420473 celldm(2)= 1.000000 celldm(3)= 1.132475 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.132475 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.883022 ) PseudoPot. # 1 for Ge read from file: /home/autes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for O read from file: /home/autes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) O 6.00 15.99940 O( 1.00) 2 Sym. Ops. (no inversion) found (note: 4 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 - cryst. axis [1,1,0] cryst. s( 2) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 2) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -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: E 1 C2 2 -E -1 -C2 -2 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 0.2207555), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.4415109), wk = 0.0100000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0400000 k( 5) = ( 0.0000000 0.2309401 0.2207555), wk = 0.0400000 k( 6) = ( 0.0000000 0.2309401 -0.4415109), wk = 0.0400000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0400000 k( 8) = ( 0.0000000 0.4618802 0.2207555), wk = 0.0400000 k( 9) = ( 0.0000000 0.4618802 -0.4415109), wk = 0.0400000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0200000 k( 11) = ( 0.2000000 0.3464102 0.2207555), wk = 0.0400000 k( 12) = ( 0.2000000 0.3464102 -0.4415109), wk = 0.0200000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0400000 k( 14) = ( 0.2000000 0.5773503 0.2207555), wk = 0.0400000 k( 15) = ( 0.2000000 0.5773503 -0.4415109), wk = 0.0400000 k( 16) = ( -0.2000000 0.1154701 0.0000000), wk = 0.0200000 k( 17) = ( 0.0000000 0.2309401 -0.2207555), wk = 0.0400000 k( 18) = ( -0.2000000 0.1154701 0.2207555), wk = 0.0200000 k( 19) = ( 0.2000000 -0.1154701 0.2207555), wk = 0.0200000 k( 20) = ( -0.2000000 0.1154701 -0.4415109), wk = 0.0200000 k( 21) = ( -0.4000000 0.2309401 0.0000000), wk = 0.0200000 k( 22) = ( 0.0000000 0.4618802 -0.2207555), wk = 0.0400000 k( 23) = ( -0.4000000 0.2309401 0.2207555), wk = 0.0200000 k( 24) = ( 0.4000000 -0.2309401 0.2207555), wk = 0.0200000 k( 25) = ( -0.4000000 0.2309401 -0.4415109), wk = 0.0200000 k( 26) = ( -0.2000000 0.3464102 -0.0000000), wk = 0.0400000 k( 27) = ( -0.2000000 0.3464102 -0.2207555), wk = 0.0400000 k( 28) = ( 0.2000000 -0.3464102 -0.2207555), wk = 0.0400000 k( 29) = ( -0.2000000 0.3464102 0.4415109), wk = 0.0400000 k( 30) = ( -0.4000000 0.4618802 -0.0000000), wk = 0.0200000 k( 31) = ( 0.2000000 -0.5773503 -0.2207555), wk = 0.0400000 k( 32) = ( -0.4000000 0.4618802 0.2207555), wk = 0.0400000 k( 33) = ( -0.4000000 0.4618802 -0.4415109), 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) = ( -0.2000000 0.2000000 0.0000000), wk = 0.0200000 k( 17) = ( 0.0000000 0.2000000 -0.2500000), wk = 0.0400000 k( 18) = ( -0.2000000 0.2000000 0.2500000), wk = 0.0200000 k( 19) = ( 0.2000000 -0.2000000 0.2500000), wk = 0.0200000 k( 20) = ( -0.2000000 0.2000000 -0.5000000), wk = 0.0200000 k( 21) = ( -0.4000000 0.4000000 0.0000000), wk = 0.0200000 k( 22) = ( 0.0000000 0.4000000 -0.2500000), wk = 0.0400000 k( 23) = ( -0.4000000 0.4000000 0.2500000), wk = 0.0200000 k( 24) = ( 0.4000000 -0.4000000 0.2500000), wk = 0.0200000 k( 25) = ( -0.4000000 0.4000000 -0.5000000), wk = 0.0200000 k( 26) = ( -0.2000000 0.4000000 -0.0000000), 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 0.6000000 0.0000000), wk = 0.0200000 k( 31) = ( 0.2000000 -0.6000000 -0.2500000), wk = 0.0400000 k( 32) = ( -0.4000000 0.6000000 0.2500000), wk = 0.0400000 k( 33) = ( -0.4000000 0.6000000 -0.5000000), wk = 0.0200000 Dense grid: 80557 G-vectors FFT dimensions: ( 54, 54, 64) Smooth grid: 35717 G-vectors FFT dimensions: ( 45, 45, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.26 Mb ( 298, 58) NL pseudopotentials 0.29 Mb ( 149, 126) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.02 Mb ( 2517) G-vector shells 0.01 Mb ( 1115) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.05 Mb ( 298, 232) Each subspace H/S matrix 0.82 Mb ( 232, 232) Each matrix 0.22 Mb ( 126, 2, 58) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 47.99789, renormalised to 48.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 3.9 secs per-process dynamical memory: 53.0 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 9.4 secs total energy = -229.23284006 Ry Harris-Foulkes estimate = -230.32190382 Ry estimated scf accuracy < 2.60599743 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.43E-03, avg # of iterations = 3.0 total cpu time spent up to now is 15.4 secs total energy = -229.74144794 Ry Harris-Foulkes estimate = -229.78786908 Ry estimated scf accuracy < 0.15111105 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.15E-04, avg # of iterations = 5.3 total cpu time spent up to now is 24.7 secs total energy = -229.81192604 Ry Harris-Foulkes estimate = -229.82334513 Ry estimated scf accuracy < 0.03856621 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.03E-05, avg # of iterations = 4.0 total cpu time spent up to now is 32.5 secs total energy = -229.81634602 Ry Harris-Foulkes estimate = -229.82708069 Ry estimated scf accuracy < 0.03018256 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.29E-05, avg # of iterations = 1.0 total cpu time spent up to now is 36.9 secs total energy = -229.81389093 Ry Harris-Foulkes estimate = -229.81791067 Ry estimated scf accuracy < 0.00637664 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.33E-05, avg # of iterations = 3.7 total cpu time spent up to now is 44.6 secs total energy = -229.81971739 Ry Harris-Foulkes estimate = -229.82163961 Ry estimated scf accuracy < 0.00769354 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.33E-05, avg # of iterations = 1.0 total cpu time spent up to now is 49.0 secs total energy = -229.81798311 Ry Harris-Foulkes estimate = -229.81986992 Ry estimated scf accuracy < 0.00378666 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.89E-06, avg # of iterations = 3.0 total cpu time spent up to now is 56.2 secs total energy = -229.81951924 Ry Harris-Foulkes estimate = -229.81953378 Ry estimated scf accuracy < 0.00035647 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.43E-07, avg # of iterations = 1.2 total cpu time spent up to now is 60.8 secs total energy = -229.81946662 Ry Harris-Foulkes estimate = -229.81952209 Ry estimated scf accuracy < 0.00031435 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.55E-07, avg # of iterations = 1.0 total cpu time spent up to now is 65.2 secs total energy = -229.81939858 Ry Harris-Foulkes estimate = -229.81947173 Ry estimated scf accuracy < 0.00017937 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.74E-07, avg # of iterations = 2.2 total cpu time spent up to now is 70.2 secs total energy = -229.81941811 Ry Harris-Foulkes estimate = -229.81942067 Ry estimated scf accuracy < 0.00001543 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.21E-08, avg # of iterations = 4.2 total cpu time spent up to now is 77.9 secs total energy = -229.81943491 Ry Harris-Foulkes estimate = -229.81943483 Ry estimated scf accuracy < 0.00000024 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.02E-10, avg # of iterations = 2.9 total cpu time spent up to now is 83.5 secs total energy = -229.81943475 Ry Harris-Foulkes estimate = -229.81943496 Ry estimated scf accuracy < 0.00000047 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.02E-10, avg # of iterations = 2.9 total cpu time spent up to now is 88.5 secs total energy = -229.81943483 Ry Harris-Foulkes estimate = -229.81943479 Ry estimated scf accuracy < 0.00000006 Ry iteration # 15 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.33E-10, avg # of iterations = 3.0 total cpu time spent up to now is 94.7 secs total energy = -229.81943486 Ry Harris-Foulkes estimate = -229.81943485 Ry estimated scf accuracy < 0.00000011 Ry iteration # 16 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.33E-10, avg # of iterations = 1.0 total cpu time spent up to now is 99.1 secs total energy = -229.81943487 Ry Harris-Foulkes estimate = -229.81943486 Ry estimated scf accuracy < 0.00000013 Ry iteration # 17 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.33E-10, avg # of iterations = 1.0 total cpu time spent up to now is 103.6 secs total energy = -229.81943487 Ry Harris-Foulkes estimate = -229.81943487 Ry estimated scf accuracy < 0.00000017 Ry iteration # 18 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.33E-10, avg # of iterations = 1.0 total cpu time spent up to now is 108.0 secs total energy = -229.81943487 Ry Harris-Foulkes estimate = -229.81943487 Ry estimated scf accuracy < 0.00000018 Ry iteration # 19 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.33E-10, avg # of iterations = 1.0 total cpu time spent up to now is 112.4 secs total energy = -229.81943487 Ry Harris-Foulkes estimate = -229.81943487 Ry estimated scf accuracy < 0.00000017 Ry iteration # 20 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.33E-10, avg # of iterations = 1.0 total cpu time spent up to now is 116.8 secs total energy = -229.81943476 Ry Harris-Foulkes estimate = -229.81943487 Ry estimated scf accuracy < 0.00000017 Ry iteration # 21 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.33E-10, avg # of iterations = 3.0 total cpu time spent up to now is 124.4 secs total energy = -229.81943481 Ry Harris-Foulkes estimate = -229.81943484 Ry estimated scf accuracy < 0.00000006 Ry iteration # 22 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.22E-10, avg # of iterations = 1.1 total cpu time spent up to now is 128.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4493 PWs) bands (ev): -16.5823 -16.5823 -15.0482 -15.0482 -15.0468 -15.0468 -14.3734 -14.3734 -14.3562 -14.3562 -14.2296 -14.2296 -5.7787 -5.7787 -5.7770 -5.7770 -2.5708 -2.5708 -2.2978 -2.2978 -2.1824 -2.1824 -2.1376 -2.1376 0.0080 0.0080 0.0164 0.0164 0.0885 0.0885 0.4082 0.4082 1.0485 1.0485 1.3247 1.3247 1.3277 1.3277 1.8297 1.8297 1.8582 1.8582 1.8697 1.8697 2.2666 2.2666 2.2717 2.2717 6.1440 6.1440 10.0634 10.0634 10.1266 10.1266 11.6816 11.6816 11.7051 11.7051 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 0.2208 ( 4463 PWs) bands (ev): -16.4583 -16.4583 -15.5995 -15.5988 -14.6107 -14.6087 -14.3614 -14.3564 -14.3480 -14.3399 -14.2562 -14.2470 -6.5648 -6.5640 -4.6852 -4.6820 -2.8578 -2.8389 -2.3880 -2.3386 -2.3322 -2.3287 -1.9014 -1.8685 -0.2514 -0.2453 -0.0401 -0.0353 0.3094 0.3269 0.7799 0.7850 1.1895 1.1912 1.1928 1.1937 1.2684 1.2692 1.4464 1.4480 1.7113 1.7316 1.8355 1.8495 2.1913 2.1984 2.2871 2.2882 6.8066 6.8082 9.2705 9.2905 10.7510 10.8458 10.9367 10.9934 12.0220 12.1153 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 0.0000-0.4415 ( 4440 PWs) bands (ev): -16.1083 -16.1083 -16.1080 -16.1080 -14.4394 -14.4394 -14.3464 -14.3464 -14.3098 -14.3098 -14.2948 -14.2948 -6.8507 -6.8507 -3.5835 -3.5835 -3.5812 -3.5812 -2.4671 -2.4671 -2.4151 -2.4151 -1.7163 -1.7163 -0.1389 -0.1389 -0.1330 -0.1330 0.2757 0.2757 0.9878 0.9878 0.9891 0.9891 1.2567 1.2567 1.3758 1.3758 1.3871 1.3871 1.7741 1.7741 1.7790 1.7790 1.7848 1.7848 2.3101 2.3101 8.1111 8.1111 8.1131 8.1131 11.0445 11.0445 11.1313 11.1313 11.3979 11.3979 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 0.2309-0.0000 ( 4486 PWs) bands (ev): -16.4578 -16.4576 -15.1557 -15.1519 -15.0352 -15.0276 -14.4152 -14.4040 -14.3953 -14.3781 -14.2765 -14.2675 -5.8438 -5.8352 -5.5331 -5.5270 -2.5731 -2.5596 -2.4857 -2.4549 -2.2738 -2.2471 -1.9777 -1.9417 -0.2112 -0.1940 0.0700 0.0754 0.2010 0.2051 0.5655 0.5853 0.9219 0.9260 1.3205 1.3211 1.4868 1.4890 1.5882 1.5976 1.7577 1.7771 1.8962 1.9138 2.2352 2.2417 2.2982 2.3040 6.7649 6.7661 9.8957 9.9193 9.9851 10.0109 11.3017 11.3440 11.5206 11.5764 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 0.2309 0.2208 ( 4456 PWs) bands (ev): -16.3427 -16.3423 -15.5743 -15.5732 -14.7032 -14.6975 -14.4228 -14.4129 -14.3681 -14.3601 -14.3192 -14.3055 -6.3472 -6.3462 -4.7361 -4.7320 -3.0627 -3.0287 -2.3400 -2.2906 -2.1502 -2.1010 -1.9822 -1.9495 -0.3680 -0.3579 0.0087 0.0196 0.3298 0.3460 0.7824 0.7883 1.1181 1.1237 1.1858 1.1903 1.3293 1.3348 1.5330 1.5384 1.7089 1.7156 1.8144 1.8221 2.1756 2.1841 2.2422 2.2452 7.2778 7.2800 9.1783 9.1915 10.5634 10.6277 10.9965 11.0370 11.9026 11.9586 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 0.2309-0.4415 ( 4458 PWs) bands (ev): -16.0658 -16.0639 -15.9782 -15.9771 -14.5261 -14.5236 -14.4559 -14.4520 -14.3725 -14.3690 -14.3205 -14.3154 -6.5683 -6.5674 -3.9401 -3.9231 -3.6413 -3.6084 -2.3611 -2.3229 -2.2466 -2.2141 -1.7073 -1.6644 -0.2969 -0.2899 -0.1677 -0.1620 0.3145 0.3165 0.8499 0.8583 0.9479 0.9557 1.3436 1.3462 1.4171 1.4282 1.5205 1.5320 1.6575 1.6602 1.7770 1.7800 1.9063 1.9129 2.2750 2.2767 8.1673 8.1776 8.4112 8.4216 10.9020 10.9910 11.0052 11.0450 11.7144 11.8335 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 0.4619-0.0000 ( 4466 PWs) bands (ev): -16.1498 -16.1492 -15.4724 -15.4699 -15.0059 -15.0007 -14.4624 -14.4588 -14.4142 -14.3992 -14.3418 -14.3306 -5.9373 -5.9326 -5.0290 -5.0232 -3.1801 -3.1735 -2.3819 -2.3264 -2.2962 -2.2462 -1.4794 -1.4552 -0.3392 -0.3279 0.0395 0.0484 0.2158 0.2217 0.5856 0.5927 0.7856 0.7924 0.9849 0.9901 1.3820 1.3897 1.7426 1.7475 1.8623 1.8646 2.0534 2.0595 2.1840 2.1888 2.3457 2.3502 7.8572 7.8625 9.3314 9.3539 9.7731 9.8012 10.8913 10.9164 11.6613 11.7377 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 0.4619 0.2208 ( 4471 PWs) bands (ev): -16.0773 -16.0759 -15.5634 -15.5619 -14.9647 -14.9559 -14.4872 -14.4822 -14.4295 -14.4200 -14.3429 -14.3387 -5.9486 -5.9408 -4.8094 -4.8021 -3.4541 -3.4236 -2.2837 -2.2553 -2.0685 -2.0509 -1.7113 -1.6739 -0.4017 -0.3903 -0.1048 -0.0885 0.4095 0.4268 0.6876 0.6944 0.8630 0.8770 1.2258 1.2290 1.3138 1.3235 1.5811 1.5846 1.8401 1.8499 1.9441 1.9487 2.0524 2.0579 2.2996 2.3027 8.1098 8.1204 9.0801 9.0863 10.1177 10.1596 11.0374 11.0594 11.5535 11.6369 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 0.4619-0.4415 ( 4458 PWs) bands (ev): -15.9892 -15.9878 -15.6385 -15.6370 -14.9777 -14.9762 -14.5015 -14.4974 -14.4339 -14.4319 -14.3368 -14.3344 -5.9405 -5.9378 -4.5861 -4.5762 -3.6837 -3.6685 -2.2644 -2.2402 -1.8830 -1.8695 -1.7845 -1.7583 -0.3713 -0.3692 -0.2379 -0.2333 0.5109 0.5223 0.6648 0.6715 0.9982 1.0063 1.2753 1.2766 1.3524 1.3603 1.5283 1.5384 1.7035 1.7039 1.7989 1.8029 1.9607 1.9632 2.3355 2.3362 8.3102 8.3178 9.0544 9.0663 10.5794 10.6070 11.0661 11.0931 11.5164 11.5774 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 0.3464-0.0000 ( 4476 PWs) bands (ev): -16.2320 -16.2314 -15.3718 -15.3677 -15.0319 -15.0226 -14.4492 -14.4448 -14.4157 -14.4054 -14.3226 -14.3168 -5.9299 -5.9214 -5.1047 -5.0967 -3.1984 -3.1928 -2.3866 -2.3420 -2.1194 -2.0912 -1.6536 -1.6214 -0.2294 -0.2117 0.0252 0.0348 0.1878 0.1903 0.6259 0.6378 0.7159 0.7209 1.1625 1.1651 1.2937 1.2939 1.7573 1.7667 1.8045 1.8091 2.0207 2.0320 2.1948 2.2023 2.3527 2.3545 7.5983 7.6003 9.5267 9.5276 9.8012 9.8336 11.2203 11.2426 11.3330 11.3681 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 0.3464 0.2208 ( 4455 PWs) bands (ev): -16.1468 -16.1454 -15.5395 -15.5379 -14.9307 -14.9226 -14.4682 -14.4596 -14.4085 -14.4020 -14.3470 -14.3396 -6.0281 -6.0214 -4.7785 -4.7732 -3.4557 -3.4285 -2.2924 -2.2533 -1.9896 -1.9767 -1.7558 -1.7363 -0.3660 -0.3560 -0.0112 -0.0066 0.2924 0.3044 0.6210 0.6292 0.8943 0.9029 1.1395 1.1472 1.4456 1.4488 1.6399 1.6481 1.8031 1.8073 1.8620 1.8695 2.1211 2.1248 2.2750 2.2809 7.8740 7.8808 9.1947 9.2099 10.2410 10.2831 11.1009 11.1468 11.4824 11.5292 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 0.3464-0.4415 ( 4448 PWs) bands (ev): -15.9967 -15.9942 -15.7478 -15.7455 -14.8443 -14.8429 -14.4778 -14.4742 -14.4115 -14.4024 -14.3781 -14.3686 -6.0864 -6.0835 -4.3928 -4.3819 -3.7579 -3.7315 -2.1988 -2.1676 -2.0324 -2.0063 -1.7608 -1.7234 -0.3898 -0.3866 -0.1793 -0.1716 0.4879 0.4903 0.6064 0.6141 1.0365 1.0383 1.3438 1.3538 1.4382 1.4486 1.4569 1.4601 1.7416 1.7421 1.8131 1.8139 1.9481 1.9559 2.2334 2.2339 8.2682 8.2804 8.9135 8.9285 10.5952 10.6181 11.0676 11.1084 11.6148 11.6610 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 0.5774-0.0000 ( 4446 PWs) bands (ev): -15.9591 -15.9573 -15.6495 -15.6457 -15.0334 -15.0292 -14.4598 -14.4584 -14.4041 -14.4026 -14.3636 -14.3631 -5.9815 -5.9775 -4.6450 -4.6332 -3.7584 -3.7480 -2.2508 -2.2316 -2.1260 -2.1148 -1.3184 -1.3039 -0.1828 -0.1826 -0.0008 0.0014 0.0930 0.0947 0.5573 0.5575 0.5799 0.5845 1.1147 1.1157 1.1664 1.1712 1.7967 1.7997 1.8996 1.9035 2.1487 2.1518 2.1579 2.1692 2.3836 2.3838 8.3406 8.3537 8.9870 9.0036 9.7641 9.7743 11.0374 11.0618 11.6610 11.6715 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 0.5774 0.2208 ( 4465 PWs) bands (ev): -15.9539 -15.9511 -15.5704 -15.5665 -15.0911 -15.0825 -14.4806 -14.4763 -14.4382 -14.4318 -14.3744 -14.3684 -5.8034 -5.7936 -4.7280 -4.7157 -3.8093 -3.7865 -2.2545 -2.2245 -1.9566 -1.9460 -1.5769 -1.5494 -0.3150 -0.3048 -0.0650 -0.0556 0.2711 0.2776 0.6701 0.6785 0.7432 0.7547 1.0470 1.0548 1.4726 1.4795 1.5921 1.5940 1.8421 1.8486 2.0126 2.0163 2.0955 2.1016 2.2724 2.2778 8.3030 8.3147 9.2508 9.2732 9.8945 9.9278 11.1109 11.1363 11.4876 11.5085 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 0.5774-0.4415 ( 4456 PWs) bands (ev): -15.9458 -15.9445 -15.4564 -15.4513 -15.1869 -15.1820 -14.4950 -14.4898 -14.4503 -14.4434 -14.4005 -14.3980 -5.5481 -5.5400 -4.9025 -4.8880 -3.8235 -3.8126 -2.1119 -2.1102 -1.9005 -1.8855 -1.8336 -1.8233 -0.3854 -0.3844 -0.0623 -0.0538 0.3560 0.3664 0.8795 0.8845 0.8980 0.8980 1.1815 1.1911 1.4107 1.4142 1.5422 1.5447 1.6733 1.6743 1.8589 1.8595 2.0196 2.0204 2.2241 2.2258 8.3408 8.3479 9.4138 9.4364 10.1359 10.1555 11.2138 11.2374 11.3944 11.4140 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 0.1155 0.0000 ( 4486 PWs) bands (ev): -16.4578 -16.4576 -15.1557 -15.1519 -15.0352 -15.0276 -14.4152 -14.4040 -14.3953 -14.3781 -14.2765 -14.2675 -5.8438 -5.8352 -5.5331 -5.5270 -2.5731 -2.5596 -2.4857 -2.4549 -2.2738 -2.2471 -1.9777 -1.9417 -0.2112 -0.1940 0.0700 0.0754 0.2010 0.2051 0.5655 0.5853 0.9219 0.9260 1.3205 1.3211 1.4868 1.4890 1.5882 1.5976 1.7577 1.7771 1.8962 1.9138 2.2352 2.2417 2.2982 2.3040 6.7649 6.7661 9.8957 9.9193 9.9851 10.0109 11.3017 11.3440 11.5205 11.5764 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 0.2309-0.2208 ( 4456 PWs) bands (ev): -16.3453 -16.3449 -15.5614 -15.5606 -14.7336 -14.7277 -14.4223 -14.4133 -14.3758 -14.3684 -14.2876 -14.2795 -6.3478 -6.3447 -4.7513 -4.7431 -3.0681 -3.0375 -2.3733 -2.3195 -2.1868 -2.1374 -1.8475 -1.8089 -0.3253 -0.3184 0.0664 0.0674 0.2514 0.2648 0.6341 0.6394 1.0255 1.0302 1.2197 1.2259 1.3627 1.3674 1.5072 1.5131 1.7812 1.7904 1.8625 1.8730 2.1170 2.1188 2.3173 2.3245 7.2371 7.2406 9.2477 9.2683 10.6658 10.7332 10.9873 11.0467 11.7551 11.7866 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 0.1155 0.2208 ( 4456 PWs) bands (ev): -16.3453 -16.3449 -15.5614 -15.5606 -14.7336 -14.7277 -14.4223 -14.4133 -14.3758 -14.3684 -14.2876 -14.2795 -6.3478 -6.3447 -4.7513 -4.7431 -3.0681 -3.0375 -2.3733 -2.3195 -2.1868 -2.1374 -1.8475 -1.8089 -0.3253 -0.3184 0.0664 0.0674 0.2514 0.2648 0.6341 0.6394 1.0255 1.0302 1.2197 1.2259 1.3627 1.3674 1.5072 1.5131 1.7812 1.7904 1.8625 1.8730 2.1170 2.1188 2.3173 2.3245 7.2371 7.2406 9.2477 9.2683 10.6658 10.7332 10.9873 11.0467 11.7551 11.7866 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 = 0.2000-0.1155 0.2208 ( 4456 PWs) bands (ev): -16.3427 -16.3423 -15.5743 -15.5732 -14.7032 -14.6975 -14.4228 -14.4129 -14.3681 -14.3601 -14.3192 -14.3055 -6.3472 -6.3462 -4.7361 -4.7320 -3.0627 -3.0287 -2.3400 -2.2906 -2.1502 -2.1010 -1.9822 -1.9495 -0.3680 -0.3579 0.0087 0.0196 0.3298 0.3460 0.7824 0.7883 1.1181 1.1237 1.1858 1.1903 1.3293 1.3348 1.5330 1.5384 1.7089 1.7156 1.8144 1.8221 2.1756 2.1841 2.2422 2.2452 7.2778 7.2800 9.1783 9.1914 10.5634 10.6277 10.9965 11.0370 11.9026 11.9586 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 0.1155-0.4415 ( 4458 PWs) bands (ev): -16.0658 -16.0639 -15.9782 -15.9772 -14.5261 -14.5236 -14.4559 -14.4520 -14.3725 -14.3690 -14.3205 -14.3154 -6.5683 -6.5674 -3.9401 -3.9231 -3.6413 -3.6084 -2.3611 -2.3229 -2.2466 -2.2141 -1.7073 -1.6644 -0.2969 -0.2899 -0.1677 -0.1620 0.3145 0.3165 0.8499 0.8583 0.9479 0.9557 1.3436 1.3462 1.4171 1.4282 1.5205 1.5320 1.6575 1.6602 1.7770 1.7800 1.9063 1.9129 2.2750 2.2767 8.1673 8.1776 8.4112 8.4216 10.9021 10.9910 11.0052 11.0450 11.7145 11.8377 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 0.2309 0.0000 ( 4466 PWs) bands (ev): -16.1498 -16.1492 -15.4724 -15.4699 -15.0059 -15.0007 -14.4624 -14.4588 -14.4142 -14.3992 -14.3418 -14.3306 -5.9373 -5.9326 -5.0290 -5.0232 -3.1801 -3.1735 -2.3819 -2.3264 -2.2962 -2.2462 -1.4794 -1.4552 -0.3392 -0.3279 0.0395 0.0484 0.2158 0.2217 0.5856 0.5927 0.7856 0.7924 0.9849 0.9901 1.3820 1.3897 1.7426 1.7475 1.8623 1.8646 2.0534 2.0595 2.1840 2.1888 2.3457 2.3502 7.8572 7.8625 9.3314 9.3539 9.7731 9.8012 10.8913 10.9164 11.6613 11.7377 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 0.4619-0.2208 ( 4471 PWs) bands (ev): -16.0900 -16.0883 -15.5114 -15.5096 -15.0340 -15.0264 -14.4749 -14.4702 -14.4297 -14.4154 -14.3293 -14.3185 -5.9440 -5.9354 -4.8395 -4.8339 -3.4506 -3.4228 -2.3413 -2.3089 -2.0065 -1.9920 -1.5885 -1.5836 -0.2701 -0.2549 -0.1833 -0.1705 0.3966 0.4010 0.4225 0.4374 0.8066 0.8186 1.1758 1.1848 1.5226 1.5236 1.5819 1.5961 1.8244 1.8314 1.9335 1.9450 2.0709 2.0781 2.3331 2.3417 8.0124 8.0236 9.2295 9.2606 10.2228 10.2577 10.9837 11.0158 11.5532 11.6117 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 0.2309 0.2208 ( 4471 PWs) bands (ev): -16.0900 -16.0883 -15.5114 -15.5096 -15.0340 -15.0264 -14.4749 -14.4702 -14.4297 -14.4154 -14.3293 -14.3185 -5.9440 -5.9354 -4.8395 -4.8339 -3.4506 -3.4228 -2.3413 -2.3089 -2.0065 -1.9920 -1.5885 -1.5836 -0.2701 -0.2549 -0.1833 -0.1705 0.3966 0.4010 0.4225 0.4374 0.8066 0.8186 1.1758 1.1848 1.5226 1.5236 1.5819 1.5961 1.8244 1.8314 1.9335 1.9450 2.0709 2.0781 2.3331 2.3417 8.0124 8.0236 9.2295 9.2606 10.2228 10.2577 10.9837 11.0158 11.5532 11.6117 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 = 0.4000-0.2309 0.2208 ( 4471 PWs) bands (ev): -16.0772 -16.0759 -15.5634 -15.5619 -14.9647 -14.9559 -14.4872 -14.4822 -14.4295 -14.4200 -14.3429 -14.3387 -5.9486 -5.9408 -4.8094 -4.8021 -3.4541 -3.4236 -2.2837 -2.2553 -2.0685 -2.0509 -1.7113 -1.6739 -0.4017 -0.3903 -0.1048 -0.0885 0.4095 0.4268 0.6876 0.6944 0.8630 0.8770 1.2258 1.2290 1.3138 1.3235 1.5811 1.5846 1.8400 1.8499 1.9441 1.9487 2.0524 2.0579 2.2996 2.3027 8.1098 8.1204 9.0801 9.0863 10.1177 10.1596 11.0374 11.0594 11.5535 11.6369 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 0.2309-0.4415 ( 4458 PWs) bands (ev): -15.9892 -15.9878 -15.6385 -15.6370 -14.9778 -14.9762 -14.5015 -14.4974 -14.4339 -14.4319 -14.3368 -14.3344 -5.9405 -5.9378 -4.5861 -4.5762 -3.6837 -3.6685 -2.2644 -2.2402 -1.8830 -1.8695 -1.7845 -1.7583 -0.3713 -0.3692 -0.2379 -0.2333 0.5109 0.5223 0.6648 0.6715 0.9982 1.0063 1.2753 1.2766 1.3524 1.3603 1.5283 1.5384 1.7035 1.7039 1.7989 1.8029 1.9607 1.9632 2.3355 2.3362 8.3102 8.3178 9.0544 9.0663 10.5794 10.6070 11.0661 11.0931 11.5164 11.5779 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 0.3464-0.0000 ( 4476 PWs) bands (ev): -16.2320 -16.2314 -15.3718 -15.3677 -15.0319 -15.0226 -14.4492 -14.4448 -14.4157 -14.4054 -14.3226 -14.3168 -5.9299 -5.9214 -5.1047 -5.0967 -3.1984 -3.1928 -2.3866 -2.3420 -2.1194 -2.0912 -1.6536 -1.6214 -0.2294 -0.2117 0.0252 0.0348 0.1878 0.1903 0.6259 0.6378 0.7159 0.7209 1.1625 1.1651 1.2937 1.2939 1.7573 1.7667 1.8045 1.8091 2.0207 2.0320 2.1948 2.2023 2.3527 2.3545 7.5983 7.6003 9.5267 9.5276 9.8012 9.8336 11.2203 11.2426 11.3330 11.3681 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 0.3464-0.2208 ( 4455 PWs) bands (ev): -16.1468 -16.1454 -15.5395 -15.5379 -14.9307 -14.9226 -14.4682 -14.4596 -14.4085 -14.4020 -14.3470 -14.3396 -6.0281 -6.0214 -4.7785 -4.7732 -3.4557 -3.4285 -2.2924 -2.2533 -1.9896 -1.9767 -1.7558 -1.7363 -0.3660 -0.3560 -0.0112 -0.0066 0.2924 0.3044 0.6210 0.6292 0.8943 0.9029 1.1395 1.1472 1.4456 1.4488 1.6399 1.6481 1.8031 1.8073 1.8620 1.8695 2.1211 2.1248 2.2750 2.2809 7.8740 7.8808 9.1947 9.2099 10.2410 10.2831 11.1009 11.1468 11.4824 11.5292 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 = 0.2000-0.3464-0.2208 ( 4455 PWs) bands (ev): -16.1468 -16.1454 -15.5395 -15.5379 -14.9307 -14.9226 -14.4682 -14.4596 -14.4085 -14.4020 -14.3470 -14.3396 -6.0281 -6.0214 -4.7785 -4.7732 -3.4557 -3.4285 -2.2924 -2.2533 -1.9896 -1.9767 -1.7558 -1.7363 -0.3660 -0.3560 -0.0112 -0.0066 0.2924 0.3044 0.6210 0.6292 0.8943 0.9029 1.1395 1.1472 1.4456 1.4488 1.6399 1.6481 1.8031 1.8073 1.8620 1.8695 2.1211 2.1248 2.2750 2.2809 7.8740 7.8808 9.1947 9.2099 10.2410 10.2831 11.1009 11.1468 11.4824 11.5292 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 0.3464 0.4415 ( 4448 PWs) bands (ev): -15.9967 -15.9942 -15.7478 -15.7455 -14.8443 -14.8429 -14.4778 -14.4742 -14.4115 -14.4024 -14.3781 -14.3686 -6.0864 -6.0835 -4.3928 -4.3819 -3.7579 -3.7315 -2.1988 -2.1676 -2.0324 -2.0063 -1.7608 -1.7234 -0.3898 -0.3866 -0.1793 -0.1716 0.4879 0.4903 0.6064 0.6141 1.0366 1.0383 1.3438 1.3538 1.4382 1.4486 1.4569 1.4601 1.7416 1.7421 1.8131 1.8139 1.9481 1.9559 2.2334 2.2339 8.2682 8.2804 8.9134 8.9285 10.5952 10.6181 11.0676 11.1084 11.6148 11.6610 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 0.4619-0.0000 ( 4446 PWs) bands (ev): -15.9591 -15.9573 -15.6495 -15.6457 -15.0334 -15.0292 -14.4598 -14.4584 -14.4041 -14.4026 -14.3636 -14.3631 -5.9815 -5.9775 -4.6450 -4.6332 -3.7584 -3.7480 -2.2508 -2.2316 -2.1260 -2.1148 -1.3184 -1.3039 -0.1828 -0.1826 -0.0008 0.0014 0.0930 0.0947 0.5573 0.5575 0.5799 0.5845 1.1147 1.1157 1.1664 1.1712 1.7967 1.7997 1.8996 1.9035 2.1487 2.1518 2.1579 2.1692 2.3836 2.3838 8.3406 8.3537 8.9869 9.0036 9.7641 9.7743 11.0374 11.0618 11.6609 11.6719 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 = 0.2000-0.5774-0.2208 ( 4465 PWs) bands (ev): -15.9539 -15.9511 -15.5704 -15.5665 -15.0911 -15.0825 -14.4806 -14.4763 -14.4382 -14.4318 -14.3744 -14.3684 -5.8034 -5.7936 -4.7280 -4.7157 -3.8093 -3.7865 -2.2545 -2.2245 -1.9566 -1.9460 -1.5769 -1.5494 -0.3150 -0.3048 -0.0650 -0.0556 0.2711 0.2775 0.6701 0.6785 0.7432 0.7547 1.0470 1.0548 1.4726 1.4795 1.5921 1.5940 1.8421 1.8486 2.0126 2.0163 2.0955 2.1016 2.2724 2.2778 8.3030 8.3147 9.2508 9.2732 9.8945 9.9278 11.1109 11.1363 11.4876 11.5085 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 0.4619 0.2208 ( 4465 PWs) bands (ev): -15.9539 -15.9511 -15.5704 -15.5665 -15.0911 -15.0825 -14.4806 -14.4763 -14.4382 -14.4318 -14.3744 -14.3684 -5.8034 -5.7936 -4.7280 -4.7157 -3.8093 -3.7865 -2.2545 -2.2245 -1.9566 -1.9460 -1.5769 -1.5494 -0.3150 -0.3048 -0.0650 -0.0556 0.2711 0.2775 0.6701 0.6785 0.7432 0.7547 1.0470 1.0548 1.4726 1.4795 1.5921 1.5940 1.8421 1.8486 2.0126 2.0163 2.0955 2.1016 2.2724 2.2778 8.3030 8.3147 9.2508 9.2731 9.8945 9.9278 11.1109 11.1363 11.4876 11.5085 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 0.4619-0.4415 ( 4456 PWs) bands (ev): -15.9458 -15.9445 -15.4564 -15.4513 -15.1869 -15.1820 -14.4950 -14.4898 -14.4503 -14.4434 -14.4005 -14.3980 -5.5481 -5.5400 -4.9025 -4.8880 -3.8235 -3.8126 -2.1119 -2.1102 -1.9005 -1.8855 -1.8336 -1.8233 -0.3854 -0.3844 -0.0623 -0.0538 0.3560 0.3664 0.8795 0.8845 0.8980 0.8980 1.1815 1.1911 1.4107 1.4142 1.5422 1.5447 1.6733 1.6743 1.8589 1.8595 2.0196 2.0204 2.2241 2.2258 8.3408 8.3479 9.4138 9.4364 10.1359 10.1555 11.2138 11.2374 11.3944 11.4140 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 4.9545 ev ! total energy = -229.81943481 Ry Harris-Foulkes estimate = -229.81943481 Ry estimated scf accuracy < 5.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -91.69265780 Ry hartree contribution = 71.96851923 Ry xc contribution = -65.11430838 Ry ewald contribution = -144.98098786 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 22 iterations Writing output data file GeO2.save init_run : 2.66s CPU 2.89s WALL ( 1 calls) electrons : 123.86s CPU 125.02s WALL ( 1 calls) Called by init_run: wfcinit : 2.30s CPU 2.39s WALL ( 1 calls) potinit : 0.05s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 105.42s CPU 106.21s WALL ( 22 calls) sum_band : 17.12s CPU 17.23s WALL ( 22 calls) v_of_rho : 0.14s CPU 0.16s WALL ( 23 calls) v_h : 0.01s CPU 0.01s WALL ( 23 calls) v_xc : 0.13s CPU 0.14s WALL ( 23 calls) newd : 0.99s CPU 1.00s WALL ( 23 calls) mix_rho : 0.11s CPU 0.13s WALL ( 22 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.16s WALL ( 1485 calls) cegterg : 103.25s CPU 103.96s WALL ( 726 calls) Called by sum_band: sum_band:bec : 0.33s CPU 0.58s WALL ( 726 calls) addusdens : 0.47s CPU 0.47s WALL ( 22 calls) Called by *egterg: h_psi : 78.27s CPU 79.55s WALL ( 2426 calls) s_psi : 2.45s CPU 2.48s WALL ( 2426 calls) g_psi : 0.14s CPU 0.14s WALL ( 1667 calls) cdiaghg : 14.90s CPU 14.78s WALL ( 2393 calls) cegterg:over : 3.40s CPU 2.94s WALL ( 1667 calls) cegterg:upda : 0.63s CPU 1.05s WALL ( 1667 calls) cegterg:last : 0.24s CPU 0.48s WALL ( 726 calls) Called by h_psi: h_psi:vloc : 74.60s CPU 74.86s WALL ( 2426 calls) h_psi:vnl : 3.62s CPU 4.58s WALL ( 2426 calls) add_vuspsi : 1.17s CPU 1.83s WALL ( 2426 calls) General routines calbec : 3.54s CPU 3.68s WALL ( 3152 calls) fft : 0.43s CPU 0.44s WALL ( 697 calls) ffts : 0.05s CPU 0.06s WALL ( 180 calls) fftw : 88.56s CPU 86.24s WALL ( 512332 calls) interpolate : 0.14s CPU 0.14s WALL ( 180 calls) Parallel routines fft_scatter : 82.13s CPU 56.06s WALL ( 513209 calls) PWSCF : 2m 9.22s CPU 2m14.57s WALL This run was terminated on: 2: 8:51 28Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=