Program PWSCF v.5.4.0 starts on 20Mar2017 at 17:44:58 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 42 19 5 2928 937 135 Max 43 20 6 2938 968 146 Sum 3041 1433 401 211137 68527 10061 bravais-lattice index = 14 lattice parameter (alat) = 9.4845 a.u. unit-cell volume = 1432.7005 (a.u.)^3 number of atoms/cell = 15 number of atomic types = 3 number of electrons = 116.00 number of Kohn-Sham states= 140 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 424.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.484535 celldm(2)= 1.000000 celldm(3)= 1.679219 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 1.679219 ) 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 0.595515 ) PseudoPot. # 1 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 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 Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Au read from file: /users/gautes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) Ca 10.00 40.07800 Ca( 1.00) Au 11.00 196.96660 Au( 1.00) 8 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 4) = ( -0.0000000 -1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 5) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 6) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 6) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 7) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 8) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_2d (-42m) there are 7 classes and 2 irreducible representations the character table: E -E 2S4 -2S4 C2 2C2' 2s_d -C2 -2C2' -2s_d G_6 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 G_7 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2S4 7 8 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -7 -8 inv. 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2' -2C2' 3 -3 4 -4 180 deg rotation - cart. axis [1,1,0] 2s_d -2s_d 5 -5 6 -6 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1985050), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.1985050), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.1985050), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.1985050), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.1985050), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.1985050), wk = 0.1066667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.3333333), wk = 0.1066667 Dense grid: 211137 G-vectors FFT dimensions: ( 64, 64, 108) Smooth grid: 68527 G-vectors FFT dimensions: ( 45, 45, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.56 Mb ( 264, 140) NL pseudopotentials 0.54 Mb ( 132, 270) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2931) G-vector shells 0.01 Mb ( 1433) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.26 Mb ( 264, 560) Each subspace H/S matrix 0.13 Mb ( 93, 93) Each matrix 1.15 Mb ( 270, 2, 140) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 115.99493, renormalised to 116.00000 Starting wfc are 148 randomized atomic wfcs total cpu time spent up to now is 6.7 secs per-process dynamical memory: 9.2 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.3 total cpu time spent up to now is 21.4 secs total energy = -825.56256139 Ry Harris-Foulkes estimate = -830.82762716 Ry estimated scf accuracy < 6.35843444 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.48E-03, avg # of iterations = 3.5 negative rho (up, down): 2.380E-02 0.000E+00 total cpu time spent up to now is 33.7 secs total energy = -825.37419927 Ry Harris-Foulkes estimate = -833.79198288 Ry estimated scf accuracy < 21.11228444 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.48E-03, avg # of iterations = 2.2 negative rho (up, down): 3.191E-02 0.000E+00 total cpu time spent up to now is 43.0 secs total energy = -828.94943870 Ry Harris-Foulkes estimate = -829.75529732 Ry estimated scf accuracy < 2.46058620 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-03, avg # of iterations = 2.6 negative rho (up, down): 4.032E-02 0.000E+00 total cpu time spent up to now is 51.7 secs total energy = -829.23594887 Ry Harris-Foulkes estimate = -829.28131611 Ry estimated scf accuracy < 0.12460603 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-04, avg # of iterations = 4.5 negative rho (up, down): 3.258E-02 0.000E+00 total cpu time spent up to now is 63.9 secs total energy = -829.25887268 Ry Harris-Foulkes estimate = -829.27483230 Ry estimated scf accuracy < 0.04205767 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.63E-05, avg # of iterations = 3.2 negative rho (up, down): 2.104E-02 0.000E+00 total cpu time spent up to now is 72.8 secs total energy = -829.26496553 Ry Harris-Foulkes estimate = -829.26531930 Ry estimated scf accuracy < 0.00143563 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-06, avg # of iterations = 4.3 negative rho (up, down): 2.309E-02 0.000E+00 total cpu time spent up to now is 85.7 secs total energy = -829.26526439 Ry Harris-Foulkes estimate = -829.26540103 Ry estimated scf accuracy < 0.00039290 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.39E-07, avg # of iterations = 2.0 negative rho (up, down): 2.517E-02 0.000E+00 total cpu time spent up to now is 93.9 secs total energy = -829.26530547 Ry Harris-Foulkes estimate = -829.26531988 Ry estimated scf accuracy < 0.00003469 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-08, avg # of iterations = 3.0 negative rho (up, down): 2.492E-02 0.000E+00 total cpu time spent up to now is 104.1 secs total energy = -829.26531167 Ry Harris-Foulkes estimate = -829.26531516 Ry estimated scf accuracy < 0.00000894 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.70E-09, avg # of iterations = 2.0 negative rho (up, down): 2.479E-02 0.000E+00 total cpu time spent up to now is 112.3 secs total energy = -829.26531275 Ry Harris-Foulkes estimate = -829.26531287 Ry estimated scf accuracy < 0.00000033 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-10, avg # of iterations = 4.0 negative rho (up, down): 2.480E-02 0.000E+00 total cpu time spent up to now is 124.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8559 PWs) bands (ev): -38.0516 -38.0516 -21.2965 -21.2965 -21.2772 -21.2772 -19.9906 -19.9906 -19.9842 -19.9842 -19.2536 -19.2536 -19.2453 -19.2453 -19.2409 -19.2409 -19.1389 -19.1389 -19.0862 -19.0862 -18.9776 -18.9776 -18.9672 -18.9672 -18.8163 -18.8163 -18.7896 -18.7896 -18.7217 -18.7217 -18.7118 -18.7118 -5.9058 -5.9058 -5.6053 -5.6053 -5.0384 -5.0384 -5.0261 -5.0261 -4.5939 -4.5939 -4.5006 -4.5006 -4.3013 -4.3013 -4.1659 -4.1659 -4.1188 -4.1188 -4.0688 -4.0688 -3.9973 -3.9973 -3.8877 -3.8877 -2.1150 -2.1150 -1.9385 -1.9385 -1.7898 -1.7898 -1.7016 -1.7016 -1.5953 -1.5953 -1.4431 -1.4431 -1.2474 -1.2474 -1.1841 -1.1841 -0.9199 -0.9199 -0.8364 -0.8364 -0.7184 -0.7184 0.2356 0.2356 0.3919 0.3919 0.4999 0.4999 0.6086 0.6086 0.6325 0.6325 0.8152 0.8152 0.8339 0.8339 0.8910 0.8910 0.9057 0.9057 0.9926 0.9926 1.0594 1.0594 1.1370 1.1370 1.3132 1.3132 1.3456 1.3456 1.5736 1.5736 1.6328 1.6328 1.6375 1.6375 1.9911 1.9911 2.3028 2.3028 4.3469 4.3469 5.0039 5.0039 5.6898 5.6898 5.6931 5.6931 7.6248 7.6248 7.6595 7.6595 7.9135 7.9135 7.9281 7.9281 7.9304 7.9304 7.9437 7.9437 10.9828 10.9828 11.7545 11.7545 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.1985 ( 8572 PWs) bands (ev): -38.0516 -38.0516 -21.2926 -21.2926 -21.2805 -21.2805 -20.0229 -20.0229 -19.9503 -19.9503 -19.2551 -19.2551 -19.2449 -19.2449 -19.2412 -19.2412 -19.1351 -19.1351 -19.0906 -19.0906 -18.9831 -18.9831 -18.9653 -18.9653 -18.8167 -18.8167 -18.8043 -18.8043 -18.7202 -18.7202 -18.6943 -18.6943 -5.8517 -5.8517 -5.6637 -5.6637 -5.0368 -5.0368 -5.0263 -5.0263 -4.5725 -4.5725 -4.5199 -4.5199 -4.2386 -4.2386 -4.1462 -4.1462 -4.1188 -4.1188 -4.0788 -4.0788 -4.0235 -4.0235 -3.9930 -3.9930 -2.0637 -2.0637 -1.9614 -1.9614 -1.7273 -1.7273 -1.6888 -1.6888 -1.6015 -1.6015 -1.4581 -1.4581 -1.2076 -1.2076 -1.1693 -1.1693 -0.9387 -0.9387 -0.8781 -0.8781 -0.5785 -0.5785 0.0212 0.0212 0.4156 0.4156 0.4755 0.4755 0.6273 0.6273 0.6493 0.6493 0.8069 0.8069 0.8319 0.8319 0.8858 0.8858 0.9069 0.9069 0.9844 0.9844 1.0779 1.0779 1.1818 1.1818 1.2834 1.2834 1.3174 1.3174 1.6135 1.6135 1.6335 1.6335 1.6367 1.6367 1.9735 1.9735 2.2746 2.2746 4.4683 4.4683 4.9122 4.9122 5.6905 5.6905 5.6924 5.6924 7.6269 7.6269 7.7447 7.7447 7.9247 7.9247 7.9306 7.9306 7.9504 7.9504 8.0212 8.0212 10.1872 10.1872 12.6907 12.6907 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 ( 8567 PWs) bands (ev): -38.0515 -38.0515 -21.3171 -21.3158 -21.2843 -21.2831 -19.9292 -19.9268 -19.9203 -19.9182 -19.3620 -19.3616 -19.3405 -19.3404 -19.2620 -19.2166 -19.1643 -19.1434 -19.1281 -19.1162 -18.9395 -18.9384 -18.9125 -18.9072 -18.8110 -18.8084 -18.7804 -18.7784 -18.7069 -18.7047 -18.6923 -18.6815 -5.8472 -5.8404 -5.6074 -5.6035 -5.1051 -5.1033 -5.0939 -5.0855 -4.6003 -4.5964 -4.5290 -4.5173 -4.2290 -4.2247 -4.1813 -4.1733 -4.1446 -4.1438 -4.0180 -4.0072 -3.9826 -3.9778 -3.7714 -3.7704 -2.1372 -2.0948 -1.9663 -1.9655 -1.8423 -1.7381 -1.6831 -1.6790 -1.5818 -1.5064 -1.4437 -1.4054 -1.2918 -1.2464 -0.9717 -0.9480 -0.8922 -0.8838 -0.7523 -0.7299 -0.6070 -0.5994 0.1068 0.1155 0.1778 0.1974 0.2024 0.2095 0.2252 0.2367 0.3399 0.3434 0.6545 0.6654 0.8253 0.8269 0.8681 0.8682 0.9324 0.9340 1.1223 1.1615 1.2739 1.2807 1.2959 1.3078 1.3429 1.3693 1.4458 1.4663 1.4951 1.4955 1.5194 1.5205 1.7458 1.7516 1.9335 1.9433 2.2500 2.2600 4.5124 4.5162 5.0191 5.0195 5.5452 5.5460 5.5554 5.5560 7.6607 7.6619 7.7841 7.7929 7.8781 7.8827 7.9353 7.9370 8.0136 8.0182 8.2301 8.2325 11.1419 11.1431 11.8429 11.8644 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.1985 ( 8561 PWs) bands (ev): -38.0515 -38.0515 -21.3157 -21.3142 -21.2851 -21.2841 -19.9585 -19.9575 -19.8880 -19.8876 -19.3619 -19.3616 -19.3402 -19.3401 -19.2594 -19.2244 -19.1569 -19.1504 -19.1349 -19.1216 -18.9326 -18.9301 -18.9153 -18.9118 -18.8053 -18.8036 -18.7952 -18.7920 -18.7013 -18.6953 -18.6830 -18.6828 -5.8039 -5.7970 -5.6541 -5.6496 -5.1037 -5.1018 -5.0942 -5.0856 -4.5874 -4.5858 -4.5419 -4.5273 -4.2247 -4.2164 -4.1896 -4.1892 -4.0947 -4.0927 -4.0182 -4.0072 -3.9889 -3.9748 -3.8519 -3.8461 -2.1436 -2.1074 -1.9979 -1.9807 -1.7594 -1.7161 -1.6722 -1.6510 -1.5678 -1.5237 -1.4406 -1.4019 -1.2502 -1.2162 -0.9948 -0.9799 -0.8942 -0.8937 -0.7784 -0.7526 -0.4580 -0.4481 -0.0136 -0.0072 0.1610 0.1891 0.2153 0.2283 0.2315 0.2324 0.3408 0.3439 0.6521 0.6629 0.8405 0.8416 0.8633 0.8638 0.9340 0.9358 1.1133 1.1614 1.2515 1.2556 1.2950 1.2962 1.3447 1.3632 1.4561 1.4755 1.4956 1.4968 1.5195 1.5200 1.7535 1.7643 1.9136 1.9207 2.2222 2.2306 4.6121 4.6144 4.9544 4.9548 5.5469 5.5471 5.5545 5.5554 7.6628 7.6640 7.7852 7.7957 7.8814 7.8860 7.9367 7.9385 8.0835 8.0908 8.3017 8.3056 10.4802 10.4818 11.9385 11.9428 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 ( 8578 PWs) bands (ev): -38.0512 -38.0512 -21.3581 -21.3571 -21.2840 -21.2834 -19.7910 -19.7861 -19.7647 -19.7584 -19.4595 -19.4588 -19.4317 -19.4317 -19.3792 -19.3549 -19.3176 -19.3054 -19.1589 -19.1555 -18.8845 -18.8820 -18.8145 -18.8121 -18.7852 -18.7811 -18.7571 -18.7530 -18.6889 -18.6888 -18.6529 -18.6476 -5.7277 -5.7193 -5.6361 -5.6354 -5.2334 -5.2303 -5.2168 -5.2098 -4.6261 -4.6181 -4.5504 -4.5463 -4.2737 -4.2654 -4.2426 -4.2414 -4.0251 -4.0211 -3.9658 -3.9640 -3.6146 -3.6042 -3.4794 -3.4708 -2.2914 -2.2529 -2.1989 -2.1719 -1.8432 -1.8139 -1.6668 -1.6502 -1.5949 -1.5943 -1.3044 -1.2938 -1.2685 -1.2672 -0.9589 -0.9504 -0.5720 -0.5681 -0.4508 -0.4316 -0.3825 -0.3619 -0.3362 -0.3044 -0.2890 -0.2778 -0.0247 -0.0134 0.0719 0.0726 0.1238 0.1294 0.7315 0.7350 0.8682 0.8744 0.8918 0.9026 0.9404 0.9567 1.0609 1.0639 1.1402 1.1412 1.1811 1.1832 1.3084 1.3096 1.4639 1.4907 1.5679 1.6075 1.6598 1.6609 1.7924 1.8015 1.9797 1.9803 2.1314 2.1432 4.8036 4.8075 4.9845 4.9869 5.3131 5.3134 5.3322 5.3326 7.7239 7.7248 7.8100 7.8169 7.9286 7.9304 7.9483 7.9493 8.1543 8.1592 9.0965 9.0993 10.4002 10.4020 11.9684 11.9722 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.1985 ( 8563 PWs) bands (ev): -38.0512 -38.0512 -21.3576 -21.3566 -21.2838 -21.2833 -19.8036 -19.8014 -19.7498 -19.7470 -19.4593 -19.4585 -19.4317 -19.4317 -19.3715 -19.3571 -19.3184 -19.3157 -19.1621 -19.1595 -18.8723 -18.8708 -18.8155 -18.8142 -18.7878 -18.7802 -18.7675 -18.7621 -18.6703 -18.6690 -18.6641 -18.6607 -5.7131 -5.7052 -5.6546 -5.6543 -5.2322 -5.2295 -5.2161 -5.2093 -4.6270 -4.6194 -4.5477 -4.5430 -4.2800 -4.2698 -4.2468 -4.2421 -4.0068 -4.0048 -3.9593 -3.9569 -3.6006 -3.5882 -3.4950 -3.4840 -2.3681 -2.3373 -2.2547 -2.2286 -1.7785 -1.7780 -1.6646 -1.6625 -1.5246 -1.5157 -1.3221 -1.3055 -1.2557 -1.2549 -1.0168 -1.0063 -0.5813 -0.5800 -0.4480 -0.4285 -0.3723 -0.3605 -0.2928 -0.2853 -0.1921 -0.1798 -0.0079 -0.0064 0.0880 0.0904 0.1532 0.1572 0.7023 0.7038 0.8592 0.8643 0.8904 0.9036 0.9178 0.9327 1.0600 1.0629 1.1430 1.1445 1.1819 1.1838 1.3088 1.3099 1.4333 1.4588 1.5531 1.5907 1.6585 1.6591 1.7755 1.7806 1.9696 1.9729 2.1096 2.1190 4.8534 4.8560 4.9769 4.9782 5.3146 5.3147 5.3326 5.3331 7.7258 7.7267 7.7975 7.8037 7.9309 7.9321 7.9481 7.9490 8.1643 8.1684 9.1673 9.1696 10.4150 10.4166 11.4904 11.4974 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 ( 8559 PWs) bands (ev): -38.0513 -38.0513 -21.3201 -21.3197 -21.3083 -21.3057 -19.8675 -19.8674 -19.8591 -19.8578 -19.4577 -19.4565 -19.4431 -19.4429 -19.2376 -19.2015 -19.1053 -19.0933 -19.0702 -19.0574 -18.9887 -18.9559 -18.9404 -18.9389 -18.8167 -18.8044 -18.7698 -18.7662 -18.6991 -18.6929 -18.6750 -18.6671 -5.8048 -5.7944 -5.6112 -5.6058 -5.2053 -5.1951 -5.1813 -5.1748 -4.6034 -4.5979 -4.5544 -4.5400 -4.2771 -4.2767 -4.2245 -4.2196 -4.0076 -3.9958 -3.9697 -3.9669 -3.8928 -3.8835 -3.6697 -3.6663 -2.0533 -2.0227 -1.9094 -1.9050 -1.7892 -1.7244 -1.6778 -1.6240 -1.5335 -1.5253 -1.4663 -1.4147 -1.1378 -1.1018 -1.0108 -0.9951 -0.8175 -0.8024 -0.7435 -0.7269 -0.4925 -0.4788 0.0306 0.0463 0.0492 0.0733 0.1080 0.1322 0.1530 0.1626 0.3534 0.3550 0.4038 0.4212 0.4561 0.4565 0.6797 0.6893 0.9804 0.9844 1.1064 1.1072 1.1759 1.1804 1.2312 1.2369 1.2859 1.2972 1.4132 1.4157 1.6163 1.6392 1.7325 1.7887 1.8579 1.8915 1.9799 1.9945 2.2630 2.2762 4.6231 4.6279 5.0160 5.0167 5.3904 5.3927 5.4057 5.4058 7.6840 7.6878 7.8124 7.8129 7.8238 7.8240 8.0074 8.0194 8.2666 8.2691 8.4057 8.4093 11.3382 11.3391 11.8427 11.8510 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.1985 ( 8555 PWs) bands (ev): -38.0513 -38.0513 -21.3180 -21.3169 -21.3100 -21.3074 -19.8971 -19.8960 -19.8285 -19.8281 -19.4566 -19.4537 -19.4493 -19.4462 -19.2388 -19.2021 -19.1010 -19.0952 -19.0730 -19.0643 -18.9838 -18.9683 -18.9439 -18.9230 -18.8066 -18.7925 -18.7840 -18.7779 -18.6938 -18.6828 -18.6764 -18.6707 -5.7679 -5.7570 -5.6445 -5.6384 -5.2034 -5.1940 -5.1868 -5.1808 -4.6065 -4.5823 -4.5654 -4.5444 -4.2784 -4.2609 -4.2351 -4.2330 -4.0056 -3.9960 -3.9751 -3.9593 -3.8556 -3.8453 -3.7345 -3.7299 -2.0623 -2.0195 -1.9199 -1.9139 -1.7586 -1.7033 -1.6770 -1.6238 -1.5576 -1.4880 -1.4713 -1.3861 -1.1009 -1.0639 -1.0346 -0.9778 -0.8507 -0.8179 -0.7782 -0.7623 -0.3504 -0.3349 -0.0225 -0.0004 0.0639 0.0837 0.0898 0.1249 0.1607 0.1678 0.2742 0.2859 0.4103 0.4267 0.4606 0.4620 0.6845 0.6920 0.9852 0.9904 1.0923 1.0983 1.1748 1.1826 1.2501 1.2587 1.2882 1.3046 1.4069 1.4094 1.5952 1.6244 1.7321 1.7801 1.8463 1.8770 1.9716 1.9920 2.2365 2.2486 4.7125 4.7156 4.9849 4.9857 5.3807 5.3821 5.3963 5.3970 7.6868 7.6905 7.8067 7.8085 7.8224 7.8254 8.0157 8.0282 8.2686 8.2710 8.5153 8.5194 10.7610 10.7638 11.9197 11.9248 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 ( 8552 PWs) bands (ev): -38.0510 -38.0510 -21.3575 -21.3564 -21.3125 -21.3106 -19.7345 -19.7271 -19.7149 -19.7061 -19.5708 -19.5679 -19.5532 -19.5511 -19.2857 -19.2568 -19.1827 -19.1750 -19.1477 -19.0921 -18.9541 -18.8999 -18.8871 -18.8732 -18.7980 -18.7888 -18.7568 -18.7452 -18.6902 -18.6799 -18.6564 -18.6450 -5.7271 -5.7146 -5.6512 -5.6470 -5.3483 -5.3439 -5.3221 -5.3192 -4.6309 -4.6188 -4.5769 -4.5547 -4.3112 -4.3051 -4.2630 -4.2548 -3.9333 -3.9204 -3.8872 -3.8818 -3.5014 -3.4879 -3.3995 -3.3823 -2.1113 -2.0431 -2.0109 -1.9492 -1.7901 -1.7456 -1.7053 -1.6991 -1.5707 -1.5388 -1.3588 -1.3271 -1.1824 -1.1450 -0.9199 -0.8739 -0.5272 -0.5194 -0.4998 -0.4886 -0.4024 -0.3906 -0.3611 -0.3477 -0.2339 -0.2176 -0.0928 -0.0831 0.0787 0.0830 0.2215 0.2303 0.3936 0.4013 0.4652 0.4847 0.7181 0.7346 0.8357 0.8452 0.8527 0.8867 0.9022 0.9357 1.1703 1.1777 1.2663 1.2855 1.4030 1.4112 1.5995 1.6201 1.8453 1.8516 1.9613 1.9742 2.2186 2.2264 2.2801 2.2952 4.7764 4.7813 4.8932 4.8952 5.1992 5.2041 5.2191 5.2254 7.7382 7.7425 7.8284 7.8311 7.8421 7.8472 8.0323 8.0427 8.3758 8.3784 9.3021 9.3051 10.6481 10.6516 12.0517 12.0560 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.1985 ( 8553 PWs) bands (ev): -38.0510 -38.0510 -21.3570 -21.3559 -21.3123 -21.3103 -19.7496 -19.7473 -19.6951 -19.6923 -19.5727 -19.5697 -19.5559 -19.5537 -19.2802 -19.2546 -19.1834 -19.1779 -19.1500 -19.0970 -18.9470 -18.8931 -18.8855 -18.8731 -18.7985 -18.7795 -18.7585 -18.7504 -18.6849 -18.6693 -18.6660 -18.6562 -5.7040 -5.6906 -5.6494 -5.6454 -5.3575 -5.3549 -5.3407 -5.3351 -4.6392 -4.6161 -4.5737 -4.5595 -4.3120 -4.3016 -4.2699 -4.2654 -3.9289 -3.9188 -3.8886 -3.8825 -3.4906 -3.4730 -3.4138 -3.3920 -2.1590 -2.0936 -2.0387 -1.9736 -1.7608 -1.7463 -1.6935 -1.6834 -1.5153 -1.4695 -1.3439 -1.3230 -1.1583 -1.1314 -0.9581 -0.9233 -0.5294 -0.5170 -0.5054 -0.4867 -0.4018 -0.3969 -0.3610 -0.3457 -0.1475 -0.1358 -0.0469 -0.0407 0.0753 0.0827 0.1641 0.1773 0.3907 0.3993 0.4580 0.4809 0.7071 0.7257 0.8294 0.8405 0.8481 0.8827 0.8980 0.9332 1.1737 1.1816 1.2811 1.2972 1.4007 1.4122 1.5913 1.6063 1.8164 1.8246 1.9463 1.9575 2.2086 2.2176 2.2649 2.2793 4.8528 4.8574 4.9470 4.9488 5.1559 5.1662 5.1697 5.1815 7.7396 7.7444 7.8182 7.8226 7.8388 7.8456 8.0353 8.0456 8.3771 8.3792 9.3648 9.3684 10.6661 10.6701 11.6891 11.6968 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 ( 8541 PWs) bands (ev): -38.0508 -38.0508 -21.3599 -21.3589 -21.3516 -21.3513 -19.6852 -19.6852 -19.6779 -19.6758 -19.5772 -19.5729 -19.5597 -19.5593 -19.2683 -19.2406 -19.1127 -19.1097 -19.0652 -19.0646 -19.0142 -18.9982 -18.9825 -18.9811 -18.7983 -18.7928 -18.7415 -18.7264 -18.6816 -18.6762 -18.6536 -18.6436 -5.7630 -5.7523 -5.7350 -5.7317 -5.4645 -5.4600 -5.4334 -5.4306 -4.6589 -4.6485 -4.5802 -4.5662 -4.3506 -4.3459 -4.2543 -4.2505 -3.7872 -3.7840 -3.7672 -3.7662 -3.1994 -3.1952 -3.1639 -3.1618 -1.9653 -1.9646 -1.9304 -1.8838 -1.7108 -1.6950 -1.6876 -1.6502 -1.4362 -1.4250 -1.3727 -1.3685 -0.9206 -0.9202 -0.8559 -0.8367 -0.6984 -0.6878 -0.6106 -0.6023 -0.3260 -0.3204 -0.2577 -0.2409 -0.1317 -0.1201 -0.1127 -0.0989 -0.0502 -0.0454 0.0078 0.0104 0.2028 0.2069 0.3106 0.3191 0.4783 0.4795 0.4901 0.5012 0.7017 0.7050 0.7637 0.7775 1.1880 1.1999 1.2417 1.2461 1.3565 1.3566 1.3994 1.4022 2.0210 2.0282 2.0849 2.0927 2.4808 2.4813 2.4940 2.4969 4.5546 4.5572 4.5756 4.5757 5.1815 5.1817 5.2063 5.2071 7.7776 7.7819 7.8461 7.8474 7.8563 7.8588 8.0528 8.0594 8.6322 8.6347 9.9987 10.0048 11.2461 11.2469 11.3558 11.3722 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.1985 ( 8528 PWs) bands (ev): -38.0508 -38.0508 -21.3594 -21.3583 -21.3512 -21.3508 -19.6948 -19.6919 -19.6794 -19.6782 -19.5751 -19.5695 -19.5603 -19.5598 -19.2699 -19.2400 -19.1136 -19.1023 -19.0687 -19.0584 -19.0131 -19.0014 -18.9857 -18.9678 -18.7816 -18.7779 -18.7381 -18.7270 -18.6933 -18.6778 -18.6645 -18.6555 -5.7169 -5.7024 -5.6885 -5.6823 -5.5086 -5.5077 -5.4904 -5.4829 -4.6569 -4.6344 -4.5945 -4.5873 -4.3373 -4.3326 -4.2822 -4.2812 -3.7878 -3.7853 -3.7768 -3.7738 -3.1976 -3.1934 -3.1678 -3.1624 -2.0025 -1.9437 -1.9148 -1.8589 -1.6859 -1.6527 -1.6323 -1.6294 -1.4297 -1.4031 -1.3563 -1.3298 -0.9286 -0.8989 -0.8872 -0.8257 -0.6978 -0.6661 -0.6530 -0.6308 -0.3092 -0.3074 -0.2764 -0.2621 -0.1176 -0.1075 -0.0919 -0.0837 -0.0479 -0.0441 0.0011 0.0052 0.1755 0.1807 0.2318 0.2326 0.4701 0.4774 0.4830 0.4957 0.6903 0.6921 0.7631 0.7764 1.2468 1.2614 1.2766 1.2811 1.3398 1.3404 1.4112 1.4138 1.9871 1.9929 2.0539 2.0619 2.4739 2.4755 2.4877 2.4900 4.6407 4.6425 4.6575 4.6577 5.1241 5.1243 5.1416 5.1429 7.7791 7.7839 7.8389 7.8392 7.8500 7.8524 8.0528 8.0591 8.6317 8.6343 10.0410 10.0482 11.2725 11.2734 11.3883 11.4069 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 3.1936 ev ! total energy = -829.26531287 Ry Harris-Foulkes estimate = -829.26531287 Ry estimated scf accuracy < 5.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -431.42320525 Ry hartree contribution = 284.24382173 Ry xc contribution = -190.21271766 Ry ewald contribution = -491.87321168 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file CaxAuF6x2.save init_run : 7.14s CPU 3.91s WALL ( 1 calls) electrons : 166.10s CPU 117.32s WALL ( 1 calls) Called by init_run: wfcinit : 5.52s CPU 2.97s WALL ( 1 calls) potinit : 0.30s CPU 0.16s WALL ( 1 calls) Called by electrons: c_bands : 135.00s CPU 100.19s WALL ( 11 calls) sum_band : 25.98s CPU 14.16s WALL ( 11 calls) v_of_rho : 0.50s CPU 0.27s WALL ( 12 calls) v_h : 0.03s CPU 0.02s WALL ( 12 calls) v_xc : 0.47s CPU 0.25s WALL ( 12 calls) newd : 4.20s CPU 2.48s WALL ( 12 calls) mix_rho : 0.33s CPU 0.17s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.19s CPU 0.11s WALL ( 276 calls) cegterg : 132.81s CPU 99.00s WALL ( 132 calls) Called by sum_band: sum_band:bec : 2.28s CPU 1.16s WALL ( 132 calls) addusdens : 1.99s CPU 1.29s WALL ( 11 calls) Called by *egterg: h_psi : 82.18s CPU 53.80s WALL ( 620 calls) s_psi : 4.52s CPU 3.02s WALL ( 620 calls) g_psi : 0.07s CPU 0.05s WALL ( 476 calls) cdiaghg : 38.95s CPU 35.58s WALL ( 608 calls) cegterg:over : 3.58s CPU 3.48s WALL ( 476 calls) cegterg:upda : 3.21s CPU 2.37s WALL ( 476 calls) cegterg:last : 0.76s CPU 0.78s WALL ( 132 calls) cdiaghg:chol : 1.23s CPU 1.23s WALL ( 608 calls) cdiaghg:inve : 1.12s CPU 0.95s WALL ( 608 calls) cdiaghg:para : 2.36s CPU 2.25s WALL ( 1216 calls) Called by h_psi: h_psi:vloc : 72.24s CPU 47.12s WALL ( 620 calls) h_psi:vnl : 9.82s CPU 6.60s WALL ( 620 calls) add_vuspsi : 5.10s CPU 3.35s WALL ( 620 calls) General routines calbec : 7.47s CPU 4.66s WALL ( 752 calls) fft : 1.48s CPU 0.76s WALL ( 356 calls) ffts : 0.18s CPU 0.10s WALL ( 92 calls) fftw : 87.20s CPU 55.04s WALL ( 232508 calls) interpolate : 0.43s CPU 0.23s WALL ( 92 calls) Parallel routines fft_scatter : 67.24s CPU 43.08s WALL ( 232956 calls) PWSCF : 3m 1.39s CPU 2m11.65s WALL This run was terminated on: 17:47:10 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=