Program PWSCF v.5.1.1 starts on 20Jul2015 at 0: 3:35 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 33 19 5 1349 575 91 Max 35 20 6 1352 599 98 Sum 1597 917 261 64793 28243 4445 bravais-lattice index = 14 lattice parameter (alat) = 7.8140 a.u. unit-cell volume = 649.4994 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 327.0000 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)= 7.814017 celldm(2)= 1.000000 celldm(3)= 1.361306 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 1.361306 ) 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 0.734589 ) PseudoPot. # 1 for O read from file: /home/autes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for C read from file: /home/autes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 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 1073 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 O 6.00 15.99940 O( 1.00) C 4.00 12.01070 C( 1.00) 4 Sym. Ops. (no inversion) found ( 2 have fractional translation) (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 - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.6806530 ) isym = 3 180 deg rotation - cart. axis [1,1,0] cryst. s( 3) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 3) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,-1,0] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 4) = ( -0.0000000 -1.0000000 0.0000000 ) f =( -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.6806530 ) double point group D_2 (222) there are 5 classes and 1 irreducible representations the character table: E -E C2 C2' C2'' -C2 -C2' -C2'' G_5 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 C2' -C2' 3 -3 C2'' -C2'' 4 -4 -E -1 Cartesian axes number of k points= 27 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 0.1836472), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.3672944), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0400000 k( 5) = ( 0.0000000 0.2000000 0.1836472), wk = 0.0800000 k( 6) = ( 0.0000000 0.2000000 -0.3672944), wk = 0.0400000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0400000 k( 8) = ( 0.0000000 0.4000000 0.1836472), wk = 0.0800000 k( 9) = ( 0.0000000 0.4000000 -0.3672944), wk = 0.0400000 k( 10) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0200000 k( 11) = ( 0.2000000 0.2000000 0.1836472), wk = 0.0400000 k( 12) = ( 0.2000000 0.2000000 -0.3672944), wk = 0.0200000 k( 13) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0400000 k( 14) = ( 0.2000000 0.4000000 0.1836472), wk = 0.0800000 k( 15) = ( 0.2000000 0.4000000 -0.3672944), wk = 0.0400000 k( 16) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0200000 k( 17) = ( 0.4000000 0.4000000 0.1836472), wk = 0.0400000 k( 18) = ( 0.4000000 0.4000000 -0.3672944), wk = 0.0200000 k( 19) = ( -0.2000000 0.2000000 -0.0000000), wk = 0.0200000 k( 20) = ( -0.2000000 0.2000000 -0.1836472), wk = 0.0400000 k( 21) = ( -0.2000000 0.2000000 0.3672944), wk = 0.0200000 k( 22) = ( -0.2000000 0.4000000 -0.0000000), wk = 0.0400000 k( 23) = ( -0.2000000 0.4000000 -0.1836472), wk = 0.0800000 k( 24) = ( -0.2000000 0.4000000 0.3672944), wk = 0.0400000 k( 25) = ( -0.4000000 0.4000000 -0.0000000), wk = 0.0200000 k( 26) = ( -0.4000000 0.4000000 -0.1836472), wk = 0.0400000 k( 27) = ( -0.4000000 0.4000000 0.3672944), 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 = 0.0800000 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 = 0.0800000 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 = 0.0800000 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) = ( -0.2000000 0.2000000 0.0000000), wk = 0.0200000 k( 20) = ( -0.2000000 0.2000000 -0.2500000), wk = 0.0400000 k( 21) = ( -0.2000000 0.2000000 0.5000000), wk = 0.0200000 k( 22) = ( -0.2000000 0.4000000 -0.0000000), wk = 0.0400000 k( 23) = ( -0.2000000 0.4000000 -0.2500000), wk = 0.0800000 k( 24) = ( -0.2000000 0.4000000 0.5000000), wk = 0.0400000 k( 25) = ( -0.4000000 0.4000000 0.0000000), wk = 0.0200000 k( 26) = ( -0.4000000 0.4000000 -0.2500000), wk = 0.0400000 k( 27) = ( -0.4000000 0.4000000 0.5000000), wk = 0.0200000 Dense grid: 64793 G-vectors FFT dimensions: ( 45, 45, 64) Smooth grid: 28243 G-vectors FFT dimensions: ( 36, 36, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.18 Mb ( 156, 76) NL pseudopotentials 0.20 Mb ( 78, 168) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1351) G-vector shells 0.01 Mb ( 692) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.72 Mb ( 156, 304) Each subspace H/S matrix 1.41 Mb ( 304, 304) Each matrix 0.39 Mb ( 168, 2, 76) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000010 0.000000 Initial potential from superposition of free atoms starting charge 63.99983, renormalised to 64.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 38.1 secs per-process dynamical memory: 26.1 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 51.6 secs total energy = -307.69014558 Ry Harris-Foulkes estimate = -308.40079049 Ry estimated scf accuracy < 1.79259608 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.80E-03, avg # of iterations = 1.8 total cpu time spent up to now is 59.2 secs total energy = -307.86549199 Ry Harris-Foulkes estimate = -307.91538750 Ry estimated scf accuracy < 0.15844925 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.48E-04, avg # of iterations = 4.0 total cpu time spent up to now is 76.0 secs total energy = -308.01913475 Ry Harris-Foulkes estimate = -308.10219510 Ry estimated scf accuracy < 0.29336841 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.48E-04, avg # of iterations = 1.0 total cpu time spent up to now is 82.4 secs total energy = -308.00507244 Ry Harris-Foulkes estimate = -308.03536331 Ry estimated scf accuracy < 0.08463816 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.32E-04, avg # of iterations = 3.5 total cpu time spent up to now is 95.4 secs total energy = -308.03887845 Ry Harris-Foulkes estimate = -308.04160789 Ry estimated scf accuracy < 0.01972254 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.08E-05, avg # of iterations = 1.1 total cpu time spent up to now is 101.7 secs total energy = -308.03376689 Ry Harris-Foulkes estimate = -308.03917023 Ry estimated scf accuracy < 0.01185283 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.85E-05, avg # of iterations = 3.0 total cpu time spent up to now is 111.1 secs total energy = -308.03687494 Ry Harris-Foulkes estimate = -308.03716120 Ry estimated scf accuracy < 0.00088423 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.38E-06, avg # of iterations = 3.5 total cpu time spent up to now is 122.2 secs total energy = -308.03699362 Ry Harris-Foulkes estimate = -308.03710076 Ry estimated scf accuracy < 0.00024917 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.89E-07, avg # of iterations = 4.3 total cpu time spent up to now is 134.2 secs total energy = -308.03706764 Ry Harris-Foulkes estimate = -308.03707251 Ry estimated scf accuracy < 0.00001231 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.92E-08, avg # of iterations = 3.8 total cpu time spent up to now is 148.3 secs total energy = -308.03707303 Ry Harris-Foulkes estimate = -308.03707524 Ry estimated scf accuracy < 0.00000455 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.11E-09, avg # of iterations = 3.1 total cpu time spent up to now is 158.2 secs total energy = -308.03707438 Ry Harris-Foulkes estimate = -308.03707453 Ry estimated scf accuracy < 0.00000050 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.80E-10, avg # of iterations = 3.3 total cpu time spent up to now is 171.3 secs total energy = -308.03707454 Ry Harris-Foulkes estimate = -308.03707465 Ry estimated scf accuracy < 0.00000027 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.15E-10, avg # of iterations = 2.5 total cpu time spent up to now is 180.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3535 PWs) bands (ev): -17.0362 -17.0362 -15.3539 -15.3539 -15.3538 -15.3538 -14.4467 -14.4467 -14.4466 -14.4466 -14.2980 -14.2980 -14.1051 -14.1051 -14.0934 -14.0934 -4.4822 -4.4822 -3.0463 -3.0463 -3.0462 -3.0462 -1.9825 -1.9825 -1.9748 -1.9748 -1.0154 -1.0154 -0.4253 -0.4253 -0.2915 -0.2915 0.2517 0.2517 0.2535 0.2535 0.2785 0.2785 0.5433 0.5433 0.5992 0.5992 1.2297 1.2297 2.3975 2.3975 2.4058 2.4058 2.8768 2.8768 3.4655 3.4655 3.6147 3.6147 3.7743 3.7743 3.7792 3.7792 4.6242 4.6242 4.6249 4.6249 5.8031 5.8031 9.4382 9.4382 9.8607 9.8607 9.8609 9.8609 9.8623 9.8623 10.3293 10.3293 10.3311 10.3311 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.0000 0.1836 ( 3523 PWs) bands (ev): -16.9033 -16.9033 -15.9720 -15.9720 -14.8091 -14.8090 -14.4238 -14.4237 -14.3864 -14.3863 -14.3263 -14.3263 -14.1701 -14.1700 -14.1442 -14.1442 -4.3849 -4.3848 -3.6996 -3.6994 -2.1345 -2.1341 -1.8777 -1.8698 -1.8461 -1.8386 -1.2160 -1.2119 -0.9049 -0.8980 -0.4879 -0.4870 -0.2831 -0.2825 0.1082 0.1084 0.7519 0.7523 1.0145 1.0218 1.0915 1.0919 1.5358 1.5403 1.8343 1.8376 2.4649 2.4769 3.1416 3.1443 3.1632 3.1661 3.1948 3.2020 3.5521 3.5549 4.2785 4.2802 4.3393 4.3405 4.4432 4.4441 5.6299 5.6302 9.4845 9.4861 9.6909 9.6918 9.9174 9.9179 10.4214 10.4260 10.4753 10.4785 10.7148 10.7971 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.0000-0.3673 ( 3512 PWs) bands (ev): -16.5263 -16.5263 -16.5262 -16.5262 -14.4506 -14.4506 -14.4505 -14.4505 -14.3263 -14.3263 -14.3262 -14.3262 -14.2652 -14.2652 -14.2651 -14.2651 -4.1194 -4.1194 -4.1192 -4.1192 -1.5901 -1.5901 -1.5841 -1.5841 -1.4709 -1.4709 -1.4637 -1.4637 -1.1520 -1.1520 -1.1513 -1.1513 -0.3048 -0.3048 -0.3042 -0.3042 1.1835 1.1835 1.1838 1.1838 1.8948 1.8948 1.9052 1.9052 1.9384 1.9384 1.9414 1.9414 2.5561 2.5561 2.5616 2.5616 3.7310 3.7310 3.7339 3.7339 3.8189 3.8189 3.8226 3.8226 5.1374 5.1374 5.1377 5.1377 9.4528 9.4528 9.4543 9.4543 10.5349 10.5349 10.5367 10.5367 10.6963 10.6963 10.6984 10.6984 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.2000-0.0000 ( 3559 PWs) bands (ev): -16.8764 -16.8764 -15.3419 -15.3417 -15.2906 -15.2905 -14.9408 -14.9408 -14.4397 -14.4397 -14.1963 -14.1963 -14.0951 -14.0951 -14.0028 -14.0027 -4.3688 -4.3687 -3.0797 -3.0779 -3.0138 -3.0117 -2.4621 -2.4619 -1.7953 -1.7950 -1.2512 -1.2484 -1.1888 -1.1849 -0.7276 -0.7263 0.2467 0.2548 0.7208 0.7218 0.8159 0.8271 0.9899 0.9903 1.2180 1.2243 1.2349 1.2369 2.5472 2.5502 2.6271 2.6289 2.7642 2.7677 3.1042 3.1128 3.3410 3.3448 3.7562 3.7631 3.9946 3.9983 4.7020 4.7028 4.8446 4.8446 5.4584 5.4584 9.2612 9.2666 9.4913 9.5019 10.1605 10.1638 10.2648 10.2725 10.3556 10.3630 10.6927 10.6966 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.2000 0.1836 ( 3544 PWs) bands (ev): -16.7486 -16.7486 -15.8679 -15.8678 -14.9659 -14.9658 -14.8405 -14.8405 -14.4210 -14.4209 -14.1925 -14.1925 -14.1261 -14.1261 -14.0270 -14.0270 -4.2426 -4.2425 -3.5246 -3.5244 -2.4474 -2.4464 -2.2956 -2.2951 -1.8711 -1.8701 -1.6491 -1.6475 -1.1855 -1.1846 -0.6060 -0.6038 0.3001 0.3024 0.5823 0.5825 0.6685 0.6735 1.0994 1.1041 1.1782 1.1861 1.7685 1.7719 2.2936 2.2967 2.5426 2.5522 2.8602 2.8718 2.9619 2.9654 3.4192 3.4225 3.5040 3.5092 4.3296 4.3308 4.4112 4.4166 4.5654 4.5700 5.4201 5.4210 9.2960 9.2962 9.7551 9.7572 9.9391 9.9404 10.3839 10.3884 10.6429 10.6469 10.8579 10.8619 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.2000-0.3673 ( 3532 PWs) bands (ev): -16.3883 -16.3883 -16.3883 -16.3883 -14.8281 -14.8281 -14.8280 -14.8280 -14.2872 -14.2872 -14.2872 -14.2872 -14.0942 -14.0942 -14.0942 -14.0942 -3.9174 -3.9174 -3.9172 -3.9172 -2.1534 -2.1534 -2.1517 -2.1517 -1.8503 -1.8503 -1.8492 -1.8492 -0.9897 -0.9897 -0.9884 -0.9884 0.2785 0.2785 0.2798 0.2798 1.0945 1.0945 1.0968 1.0968 1.5346 1.5346 1.5396 1.5396 2.3682 2.3682 2.3776 2.3776 3.0031 3.0031 3.0106 3.0106 3.4829 3.4829 3.4840 3.4840 3.8934 3.8934 3.8957 3.8957 5.1163 5.1163 5.1186 5.1186 9.4715 9.4715 9.4730 9.4730 10.3534 10.3534 10.3554 10.3554 10.8976 10.8976 10.9007 10.9007 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.4000-0.0000 ( 3551 PWs) bands (ev): -16.4243 -16.4243 -15.7753 -15.7753 -15.1704 -15.1702 -15.1463 -15.1461 -14.4304 -14.4304 -14.3371 -14.3371 -14.0289 -14.0288 -13.9501 -13.9501 -4.0146 -4.0146 -3.4206 -3.4206 -2.8846 -2.8815 -2.8424 -2.8394 -2.0369 -2.0338 -2.0333 -2.0303 -1.1794 -1.1784 -0.6370 -0.6344 0.4512 0.4583 0.7355 0.7408 1.2454 1.2479 1.3030 1.3158 1.3811 1.3880 1.9271 1.9369 2.2112 2.2138 2.7505 2.7560 2.8617 2.8656 2.8795 2.8816 3.3759 3.3780 4.2012 4.2069 4.4187 4.4279 4.5901 4.5983 4.8338 4.8365 4.9274 4.9276 9.0527 9.0632 9.1164 9.1291 10.2807 10.2813 10.3093 10.3135 11.0065 11.0107 11.2502 11.2574 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.4000 0.1836 ( 3541 PWs) bands (ev): -16.3140 -16.3140 -15.7491 -15.7491 -15.4560 -15.4560 -15.1493 -15.1493 -14.3532 -14.3532 -14.2520 -14.2520 -14.0342 -14.0342 -13.9675 -13.9675 -3.8621 -3.8620 -3.3171 -3.3169 -2.8610 -2.8603 -2.5609 -2.5606 -2.3925 -2.3922 -2.1002 -2.1000 -1.3319 -1.3315 -0.7373 -0.7363 0.6058 0.6115 0.7691 0.7742 1.0321 1.0352 1.2071 1.2112 1.7040 1.7049 1.8706 1.8753 2.2239 2.2269 2.6194 2.6215 3.0125 3.0202 3.1221 3.1304 3.3783 3.3796 3.9722 3.9759 4.3719 4.3729 4.5728 4.5735 4.6404 4.6429 4.8409 4.8434 9.1649 9.1658 9.4016 9.4042 10.1046 10.1059 10.3003 10.3026 11.0065 11.0100 11.2726 11.2783 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.4000-0.3673 ( 3548 PWs) bands (ev): -16.0167 -16.0167 -16.0167 -16.0167 -15.3853 -15.3853 -15.3853 -15.3853 -14.2265 -14.2265 -14.2265 -14.2265 -14.0156 -14.0156 -14.0156 -14.0156 -3.4592 -3.4592 -3.4588 -3.4588 -2.8006 -2.8006 -2.7999 -2.7999 -2.0155 -2.0155 -2.0150 -2.0150 -1.4496 -1.4496 -1.4483 -1.4483 0.9432 0.9432 0.9457 0.9457 1.0440 1.0440 1.0481 1.0481 1.7573 1.7573 1.7601 1.7601 2.3809 2.3809 2.3832 2.3832 3.2719 3.2719 3.2738 3.2738 3.6598 3.6598 3.6633 3.6633 4.1518 4.1518 4.1555 4.1555 4.7690 4.7690 4.7736 4.7736 9.5629 9.5629 9.5638 9.5638 9.9727 9.9727 9.9740 9.9740 11.1979 11.1979 11.2012 11.2012 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2000 0.2000-0.0000 ( 3540 PWs) bands (ev): -16.7226 -16.7226 -15.3379 -15.3378 -15.2241 -15.2241 -15.0269 -15.0268 -14.6477 -14.6476 -14.1492 -14.1492 -14.0916 -14.0915 -14.0451 -14.0451 -4.2215 -4.2215 -3.4701 -3.4701 -2.5743 -2.5739 -2.4412 -2.4412 -2.1542 -2.1541 -1.9826 -1.9822 -0.8648 -0.8597 -0.4022 -0.4016 -0.3354 -0.3272 0.5195 0.5225 0.8951 0.8953 1.3468 1.3473 1.7082 1.7092 1.8192 1.8214 2.3759 2.3771 2.6269 2.6326 2.8330 2.8393 2.9871 2.9961 3.3410 3.3482 4.0174 4.0196 4.0747 4.0765 4.6862 4.6865 4.9224 4.9256 5.2279 5.2305 9.0536 9.0551 9.3740 9.3773 10.0482 10.0504 10.5150 10.5255 10.7252 10.7329 10.7627 10.7708 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2000 0.2000 0.1836 ( 3537 PWs) bands (ev): -16.6000 -16.6000 -15.7702 -15.7701 -15.0662 -15.0662 -14.9059 -14.9058 -14.5696 -14.5695 -14.2095 -14.2095 -14.0981 -14.0980 -14.0366 -14.0366 -4.0840 -4.0839 -3.5185 -3.5183 -2.5299 -2.5293 -2.4050 -2.4040 -2.1561 -2.1547 -1.9074 -1.9067 -1.1101 -1.1088 -0.5824 -0.5792 0.0301 0.0352 0.5324 0.5348 0.8422 0.8442 1.3725 1.3740 1.5104 1.5135 1.9192 1.9204 2.4189 2.4209 2.5090 2.5110 2.8867 2.8928 3.0271 3.0397 3.2706 3.2779 3.7077 3.7112 4.3705 4.3730 4.5867 4.5904 4.6540 4.6551 5.2834 5.2849 9.1425 9.1430 9.6546 9.6595 9.8943 9.8966 10.5637 10.5684 10.7673 10.7712 10.8084 10.8135 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2000 0.2000-0.3673 ( 3544 PWs) bands (ev): -16.2568 -16.2568 -16.2568 -16.2568 -14.9458 -14.9458 -14.9457 -14.9457 -14.3675 -14.3675 -14.3675 -14.3675 -14.0636 -14.0636 -14.0636 -14.0636 -3.7493 -3.7493 -3.7490 -3.7490 -2.5984 -2.5984 -2.5973 -2.5973 -1.6367 -1.6367 -1.6346 -1.6346 -1.2386 -1.2386 -1.2381 -1.2381 0.3402 0.3402 0.3424 0.3424 1.2491 1.2491 1.2514 1.2514 1.6468 1.6468 1.6506 1.6506 2.3905 2.3905 2.3969 2.3969 2.8774 2.8774 2.8820 2.8820 3.7282 3.7282 3.7316 3.7316 4.0527 4.0527 4.0568 4.0568 5.1076 5.1076 5.1094 5.1094 9.4105 9.4105 9.4115 9.4115 10.3781 10.3781 10.3806 10.3806 10.7943 10.7943 10.7971 10.7971 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2000 0.4000-0.0000 ( 3526 PWs) bands (ev): -16.2920 -16.2920 -15.6962 -15.6962 -15.1431 -15.1430 -15.1222 -15.1221 -14.5799 -14.5799 -14.3231 -14.3231 -14.1119 -14.1119 -14.0746 -14.0746 -3.8172 -3.8170 -3.5148 -3.5146 -3.2272 -3.2265 -3.0233 -3.0228 -1.7155 -1.7150 -1.6733 -1.6731 -1.2994 -1.2974 -0.8208 -0.8198 -0.1742 -0.1730 0.3009 0.3014 1.3773 1.3777 1.8050 1.8083 1.8562 1.8588 2.0268 2.0325 2.2150 2.2194 2.3775 2.3788 3.1900 3.1920 3.4154 3.4197 3.5196 3.5206 4.2475 4.2510 4.4212 4.4302 4.5566 4.5680 4.8308 4.8361 4.8784 4.8800 8.8431 8.8459 8.9749 8.9788 10.1810 10.1846 10.4918 10.4942 10.9721 10.9790 11.1864 11.1921 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2000 0.4000 0.1836 ( 3528 PWs) bands (ev): -16.1870 -16.1870 -15.6643 -15.6642 -15.4025 -15.4024 -15.1368 -15.1368 -14.4719 -14.4719 -14.2892 -14.2892 -14.1226 -14.1225 -14.0878 -14.0877 -3.6820 -3.6818 -3.4035 -3.4033 -3.0944 -3.0938 -2.9565 -2.9560 -1.9788 -1.9786 -1.8064 -1.8059 -1.3252 -1.3243 -0.9398 -0.9394 0.0572 0.0589 0.3739 0.3753 1.2555 1.2571 1.7413 1.7474 1.8052 1.8101 1.9400 1.9422 2.1810 2.1825 2.2983 2.2998 3.3186 3.3206 3.4689 3.4743 3.6297 3.6332 4.0125 4.0166 4.4204 4.4225 4.5573 4.5598 4.7904 4.7941 4.8738 4.8764 9.0056 9.0066 9.2469 9.2493 9.9972 9.9993 10.3785 10.3811 10.9969 11.0029 11.1855 11.1916 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2000 0.4000-0.3673 ( 3528 PWs) bands (ev): -15.9058 -15.9058 -15.9058 -15.9058 -15.3471 -15.3471 -15.3471 -15.3471 -14.3205 -14.3205 -14.3205 -14.3205 -14.1170 -14.1170 -14.1170 -14.1170 -3.3911 -3.3911 -3.3907 -3.3907 -2.9776 -2.9776 -2.9769 -2.9769 -1.8535 -1.8535 -1.8524 -1.8524 -1.4839 -1.4839 -1.4824 -1.4824 0.4779 0.4779 0.4805 0.4805 1.3829 1.3829 1.3866 1.3866 1.7680 1.7680 1.7702 1.7702 2.1975 2.1975 2.2009 2.2009 3.4155 3.4155 3.4190 3.4190 3.9378 3.9378 3.9407 3.9407 4.3394 4.3394 4.3423 4.3423 4.8469 4.8469 4.8503 4.8503 9.4515 9.4515 9.4533 9.4533 9.8820 9.8820 9.8834 9.8834 11.1081 11.1081 11.1132 11.1133 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.4000 0.4000-0.0000 ( 3512 PWs) bands (ev): -15.9475 -15.9475 -15.6380 -15.6380 -15.1084 -15.1084 -15.0964 -15.0964 -14.7438 -14.7438 -14.5024 -14.5024 -14.2276 -14.2276 -14.2039 -14.2039 -3.8566 -3.8566 -3.6830 -3.6830 -3.2323 -3.2323 -2.7379 -2.7379 -2.2029 -2.2028 -1.7574 -1.7563 -0.8280 -0.8277 -0.6624 -0.6609 -0.4460 -0.4457 -0.4098 -0.4098 1.6911 1.6914 1.8336 1.8338 1.9441 1.9461 2.0344 2.0344 2.3108 2.3128 2.3853 2.3859 3.7819 3.7877 3.9174 3.9199 4.1659 4.1677 4.1981 4.1995 4.3328 4.3437 4.4669 4.4682 4.8299 4.8338 4.9004 4.9029 8.5465 8.5472 8.6165 8.6169 10.2686 10.2709 10.5322 10.5364 10.8958 10.8998 10.9273 10.9335 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.4000 0.4000 0.1836 ( 3519 PWs) bands (ev): -15.8590 -15.8590 -15.5755 -15.5754 -15.2902 -15.2902 -15.1706 -15.1706 -14.6301 -14.6301 -14.4464 -14.4464 -14.2909 -14.2908 -14.2362 -14.2362 -3.6390 -3.6389 -3.4956 -3.4955 -3.1920 -3.1920 -2.8201 -2.8200 -2.1259 -2.1255 -1.8088 -1.8080 -1.2396 -1.2374 -1.1614 -1.1604 -0.0212 -0.0202 0.1571 0.1592 1.4705 1.4736 1.6806 1.6824 1.9093 1.9111 1.9312 1.9329 2.0715 2.0722 2.1981 2.2002 3.7519 3.7550 3.8750 3.8792 4.2040 4.2149 4.2743 4.2792 4.4353 4.4381 4.5539 4.5621 4.8405 4.8426 4.9381 4.9408 8.7983 8.7990 8.9207 8.9216 10.0751 10.0762 10.3373 10.3414 10.9262 10.9316 10.9643 10.9708 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.4000 0.4000-0.3673 ( 3514 PWs) bands (ev): -15.6308 -15.6308 -15.6308 -15.6308 -15.3554 -15.3554 -15.3554 -15.3554 -14.4495 -14.4495 -14.4495 -14.4495 -14.3290 -14.3290 -14.3290 -14.3290 -3.2422 -3.2422 -3.2419 -3.2419 -3.1296 -3.1296 -3.1291 -3.1291 -1.8354 -1.8354 -1.8342 -1.8342 -1.6448 -1.6448 -1.6432 -1.6432 0.5856 0.5856 0.5897 0.5897 1.1942 1.1942 1.2011 1.2011 1.8177 1.8177 1.8209 1.8209 1.9890 1.9890 1.9904 1.9904 3.7839 3.7839 3.7880 3.7880 4.2744 4.2744 4.2854 4.2854 4.6046 4.6046 4.6134 4.6134 4.9008 4.9008 4.9028 4.9028 9.4339 9.4339 9.4353 9.4353 9.6606 9.6606 9.6621 9.6621 10.9720 10.9720 10.9794 10.9794 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k =-0.2000 0.2000-0.0000 ( 3540 PWs) bands (ev): -16.7226 -16.7226 -15.3379 -15.3378 -15.2241 -15.2241 -15.0269 -15.0268 -14.6477 -14.6476 -14.1493 -14.1492 -14.0916 -14.0915 -14.0451 -14.0451 -4.2215 -4.2215 -3.4701 -3.4700 -2.5743 -2.5739 -2.4412 -2.4412 -2.1542 -2.1541 -1.9825 -1.9821 -0.8648 -0.8598 -0.4022 -0.4016 -0.3354 -0.3272 0.5195 0.5225 0.8951 0.8953 1.3468 1.3473 1.7082 1.7092 1.8192 1.8214 2.3759 2.3772 2.6269 2.6326 2.8330 2.8393 2.9871 2.9961 3.3411 3.3483 4.0174 4.0196 4.0747 4.0765 4.6862 4.6864 4.9224 4.9256 5.2279 5.2305 9.0535 9.0550 9.3740 9.3773 10.0483 10.0504 10.5151 10.5256 10.7252 10.7330 10.7627 10.7708 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k =-0.2000 0.2000-0.1836 ( 3537 PWs) bands (ev): -16.6000 -16.6000 -15.7701 -15.7701 -15.0663 -15.0662 -14.9059 -14.9058 -14.5696 -14.5695 -14.2095 -14.2095 -14.0981 -14.0980 -14.0366 -14.0366 -4.0841 -4.0840 -3.5185 -3.5183 -2.5298 -2.5293 -2.4051 -2.4040 -2.1561 -2.1547 -1.9073 -1.9067 -1.1101 -1.1088 -0.5824 -0.5792 0.0301 0.0352 0.5324 0.5348 0.8422 0.8442 1.3725 1.3740 1.5105 1.5135 1.9192 1.9204 2.4189 2.4209 2.5090 2.5110 2.8867 2.8928 3.0271 3.0397 3.2706 3.2779 3.7077 3.7112 4.3705 4.3730 4.5867 4.5904 4.6540 4.6551 5.2834 5.2849 9.1424 9.1429 9.6546 9.6595 9.8943 9.8966 10.5638 10.5686 10.7674 10.7713 10.8083 10.8135 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k =-0.2000 0.2000 0.3673 ( 3544 PWs) bands (ev): -16.2568 -16.2568 -16.2568 -16.2568 -14.9458 -14.9458 -14.9457 -14.9457 -14.3675 -14.3675 -14.3675 -14.3675 -14.0636 -14.0636 -14.0635 -14.0635 -3.7493 -3.7493 -3.7490 -3.7490 -2.5984 -2.5984 -2.5973 -2.5973 -1.6367 -1.6367 -1.6346 -1.6346 -1.2387 -1.2387 -1.2381 -1.2381 0.3402 0.3402 0.3424 0.3424 1.2491 1.2491 1.2515 1.2515 1.6468 1.6468 1.6506 1.6506 2.3904 2.3904 2.3969 2.3969 2.8774 2.8774 2.8820 2.8820 3.7282 3.7282 3.7316 3.7316 4.0527 4.0527 4.0568 4.0568 5.1076 5.1076 5.1094 5.1094 9.4105 9.4105 9.4115 9.4115 10.3781 10.3781 10.3806 10.3806 10.7944 10.7944 10.7971 10.7971 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k =-0.2000 0.4000-0.0000 ( 3526 PWs) bands (ev): -16.2920 -16.2920 -15.6962 -15.6962 -15.1431 -15.1429 -15.1222 -15.1221 -14.5799 -14.5799 -14.3231 -14.3231 -14.1119 -14.1119 -14.0746 -14.0746 -3.8173 -3.8170 -3.5148 -3.5146 -3.2271 -3.2265 -3.0234 -3.0228 -1.7155 -1.7150 -1.6733 -1.6731 -1.2994 -1.2975 -0.8208 -0.8198 -0.1742 -0.1730 0.3009 0.3014 1.3773 1.3777 1.8050 1.8083 1.8562 1.8587 2.0268 2.0325 2.2150 2.2195 2.3775 2.3787 3.1900 3.1920 3.4155 3.4197 3.5196 3.5206 4.2475 4.2510 4.4212 4.4302 4.5566 4.5680 4.8308 4.8361 4.8784 4.8800 8.8430 8.8458 8.9750 8.9788 10.1810 10.1846 10.4918 10.4943 10.9722 10.9790 11.1863 11.1920 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k =-0.2000 0.4000-0.1836 ( 3528 PWs) bands (ev): -16.1870 -16.1870 -15.6643 -15.6642 -15.4025 -15.4024 -15.1368 -15.1368 -14.4719 -14.4719 -14.2892 -14.2892 -14.1226 -14.1225 -14.0878 -14.0877 -3.6820 -3.6818 -3.4035 -3.4033 -3.0943 -3.0938 -2.9566 -2.9561 -1.9789 -1.9786 -1.8064 -1.8059 -1.3253 -1.3244 -0.9398 -0.9394 0.0573 0.0589 0.3739 0.3754 1.2555 1.2571 1.7413 1.7474 1.8052 1.8101 1.9400 1.9422 2.1810 2.1825 2.2983 2.2997 3.3186 3.3206 3.4689 3.4743 3.6298 3.6332 4.0125 4.0166 4.4204 4.4225 4.5573 4.5598 4.7904 4.7941 4.8738 4.8764 9.0056 9.0065 9.2470 9.2493 9.9972 9.9993 10.3785 10.3811 10.9970 11.0029 11.1855 11.1916 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k =-0.2000 0.4000 0.3673 ( 3528 PWs) bands (ev): -15.9058 -15.9058 -15.9058 -15.9058 -15.3471 -15.3471 -15.3471 -15.3471 -14.3205 -14.3205 -14.3205 -14.3205 -14.1170 -14.1170 -14.1170 -14.1170 -3.3911 -3.3911 -3.3907 -3.3907 -2.9776 -2.9776 -2.9769 -2.9769 -1.8535 -1.8535 -1.8523 -1.8523 -1.4839 -1.4839 -1.4824 -1.4824 0.4779 0.4779 0.4805 0.4805 1.3829 1.3829 1.3866 1.3866 1.7680 1.7680 1.7702 1.7702 2.1975 2.1975 2.2009 2.2009 3.4155 3.4155 3.4190 3.4190 3.9378 3.9378 3.9407 3.9407 4.3394 4.3394 4.3423 4.3423 4.8469 4.8469 4.8503 4.8503 9.4515 9.4515 9.4532 9.4532 9.8820 9.8820 9.8834 9.8834 11.1081 11.1081 11.1133 11.1133 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k =-0.4000 0.4000-0.0000 ( 3512 PWs) bands (ev): -15.9475 -15.9475 -15.6380 -15.6380 -15.1084 -15.1084 -15.0964 -15.0964 -14.7438 -14.7438 -14.5024 -14.5024 -14.2276 -14.2276 -14.2039 -14.2038 -3.8566 -3.8566 -3.6830 -3.6830 -3.2324 -3.2323 -2.7378 -2.7378 -2.2029 -2.2028 -1.7575 -1.7564 -0.8280 -0.8277 -0.6624 -0.6610 -0.4460 -0.4457 -0.4098 -0.4097 1.6911 1.6914 1.8336 1.8338 1.9441 1.9461 2.0343 2.0344 2.3108 2.3128 2.3853 2.3859 3.7819 3.7877 3.9174 3.9199 4.1659 4.1677 4.1981 4.1995 4.3329 4.3437 4.4669 4.4682 4.8299 4.8338 4.9004 4.9029 8.5465 8.5471 8.6166 8.6169 10.2687 10.2709 10.5322 10.5364 10.8959 10.8999 10.9272 10.9334 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k =-0.4000 0.4000-0.1836 ( 3519 PWs) bands (ev): -15.8590 -15.8590 -15.5755 -15.5755 -15.2902 -15.2902 -15.1706 -15.1706 -14.6301 -14.6301 -14.4464 -14.4463 -14.2909 -14.2908 -14.2362 -14.2362 -3.6390 -3.6389 -3.4956 -3.4955 -3.1920 -3.1920 -2.8200 -2.8200 -2.1259 -2.1255 -1.8088 -1.8080 -1.2396 -1.2374 -1.1613 -1.1603 -0.0212 -0.0202 0.1571 0.1592 1.4704 1.4735 1.6807 1.6824 1.9093 1.9111 1.9312 1.9329 2.0715 2.0722 2.1981 2.2002 3.7519 3.7550 3.8750 3.8791 4.2040 4.2149 4.2743 4.2792 4.4353 4.4381 4.5539 4.5621 4.8405 4.8426 4.9381 4.9408 8.7983 8.7989 8.9207 8.9216 10.0751 10.0762 10.3373 10.3414 10.9263 10.9316 10.9642 10.9707 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k =-0.4000 0.4000 0.3673 ( 3514 PWs) bands (ev): -15.6308 -15.6308 -15.6307 -15.6307 -15.3555 -15.3555 -15.3554 -15.3554 -14.4495 -14.4495 -14.4495 -14.4495 -14.3290 -14.3290 -14.3290 -14.3290 -3.2422 -3.2422 -3.2419 -3.2419 -3.1296 -3.1296 -3.1291 -3.1291 -1.8354 -1.8354 -1.8342 -1.8342 -1.6448 -1.6448 -1.6431 -1.6431 0.5855 0.5855 0.5896 0.5896 1.1941 1.1941 1.2010 1.2010 1.8177 1.8177 1.8209 1.8209 1.9891 1.9891 1.9904 1.9904 3.7839 3.7839 3.7880 3.7880 4.2744 4.2744 4.2854 4.2854 4.6046 4.6046 4.6134 4.6134 4.9008 4.9008 4.9028 4.9028 9.4339 9.4339 9.4353 9.4353 9.6606 9.6606 9.6621 9.6621 10.9720 10.9720 10.9794 10.9794 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 the Fermi energy is 7.7594 ev ! total energy = -308.03707462 Ry Harris-Foulkes estimate = -308.03707461 Ry estimated scf accuracy < 2.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -61.52334384 Ry hartree contribution = 69.38934984 Ry xc contribution = -76.97410248 Ry ewald contribution = -238.92897813 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file CO2.save init_run : 4.71s CPU 16.42s WALL ( 1 calls) electrons : 140.12s CPU 142.87s WALL ( 1 calls) Called by init_run: wfcinit : 2.73s CPU 4.80s WALL ( 1 calls) potinit : 0.30s CPU 1.60s WALL ( 1 calls) Called by electrons: c_bands : 126.68s CPU 127.51s WALL ( 13 calls) sum_band : 11.90s CPU 12.23s WALL ( 13 calls) v_of_rho : 0.16s CPU 1.14s WALL ( 14 calls) v_h : 0.02s CPU 0.02s WALL ( 14 calls) v_xc : 0.14s CPU 0.74s WALL ( 14 calls) newd : 1.03s CPU 1.29s WALL ( 14 calls) mix_rho : 0.32s CPU 1.32s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.25s WALL ( 729 calls) cegterg : 124.20s CPU 124.88s WALL ( 351 calls) Called by sum_band: sum_band:bec : 1.10s CPU 1.18s WALL ( 351 calls) addusdens : 0.36s CPU 0.37s WALL ( 13 calls) Called by *egterg: h_psi : 47.00s CPU 48.72s WALL ( 1403 calls) s_psi : 5.46s CPU 5.57s WALL ( 1403 calls) g_psi : 0.12s CPU 0.11s WALL ( 1025 calls) cdiaghg : 47.81s CPU 47.59s WALL ( 1376 calls) cegterg:over : 11.51s CPU 11.25s WALL ( 1025 calls) cegterg:upda : 2.08s CPU 2.38s WALL ( 1025 calls) cegterg:last : 1.19s CPU 1.30s WALL ( 367 calls) Called by h_psi: h_psi:vloc : 32.87s CPU 33.52s WALL ( 1403 calls) h_psi:vnl : 14.06s CPU 15.06s WALL ( 1403 calls) add_vuspsi : 4.22s CPU 4.66s WALL ( 1403 calls) General routines calbec : 13.30s CPU 13.81s WALL ( 1754 calls) fft : 0.43s CPU 1.52s WALL ( 418 calls) ffts : 0.04s CPU 0.10s WALL ( 108 calls) fftw : 36.73s CPU 37.38s WALL ( 351444 calls) interpolate : 0.12s CPU 0.18s WALL ( 108 calls) Parallel routines fft_scatter : 25.86s CPU 26.47s WALL ( 351970 calls) PWSCF : 2m31.70s CPU 3m11.75s WALL This run was terminated on: 0: 6:46 20Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=