Program PWSCF v.5.4.0 starts on 3Aug2017 at 18:46:53 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 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 141 57 16 11875 3057 444 Max 142 58 17 11884 3092 450 Sum 5101 2065 583 427649 110541 16105 bravais-lattice index = 14 lattice parameter (alat) = 13.2162 a.u. unit-cell volume = 2900.8254 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 2 number of electrons = 252.00 number of Kohn-Sham states= 302 kinetic-energy cutoff = 43.0000 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)= 13.216177 celldm(2)= 1.000000 celldm(3)= 1.451020 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 1.451020 ) 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 0.689170 ) PseudoPot. # 1 for Hg read from file: /users/gautes/Pseudo/Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: a7fd98bfb2640362c6e2ed76594f1960 Pseudo is Ultrasoft + core correction, Zval = 12.0 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 PseudoPot. # 2 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 Hg 12.00 200.59000 Hg( 1.00) Au 11.00 196.96660 Au( 1.00) 12 Sym. Ops., with inversion, found (note: 12 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 [0,1,0] cryst. s( 2) = ( -1 0 0 ) ( 1 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 = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [2,1,0] cryst. s( 6) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 8) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 8) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 -6 -5 180 deg rotation - cart. axis [0,1,0] 3C2' 5 6 -2 180 deg rotation - cryst. axis [1,-1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 -12 -11 inv. 180 deg rotation - cart. axis [0,1,0] 3s_v 11 12 -8 inv. 180 deg rotation - cryst. axis [1,-1,0] Cartesian axes number of k points= 7 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.2297234), wk = 0.0740741 k( 3) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3849002 0.2297234), wk = 0.4444444 k( 5) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.5773503 0.2297234), wk = 0.0740741 k( 7) = ( -0.3333333 -0.5773503 0.2297234), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.4444444 k( 5) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 7) = ( -0.3333333 -0.3333333 0.3333333), wk = 0.0740741 Dense grid: 427649 G-vectors FFT dimensions: ( 90, 90, 125) Smooth grid: 110541 G-vectors FFT dimensions: ( 60, 60, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 3.59 Mb ( 778, 302) NL pseudopotentials 4.44 Mb ( 389, 748) Each V/rho on FFT grid 0.49 Mb ( 32400) Each G-vector array 0.09 Mb ( 11880) G-vector shells 0.04 Mb ( 5613) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 14.34 Mb ( 778, 1208) Each subspace H/S matrix 1.39 Mb ( 302, 302) Each matrix 6.89 Mb ( 748, 2, 302) Arrays for rho mixing 3.96 Mb ( 32400, 8) Initial potential from superposition of free atoms starting charge 251.99790, renormalised to 252.00000 Starting wfc are 396 randomized atomic wfcs total cpu time spent up to now is 13.3 secs per-process dynamical memory: 6.6 Mb Self-consistent Calculation iteration # 1 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.25E-04, avg # of iterations = 4.4 total cpu time spent up to now is 75.7 secs total energy = -2017.46721795 Ry Harris-Foulkes estimate = -2018.01792716 Ry estimated scf accuracy < 0.89164355 Ry iteration # 2 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.54E-04, avg # of iterations = 3.0 total cpu time spent up to now is 102.2 secs total energy = -2017.62695529 Ry Harris-Foulkes estimate = -2017.86984387 Ry estimated scf accuracy < 0.39551162 Ry iteration # 3 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-04, avg # of iterations = 2.1 total cpu time spent up to now is 123.9 secs total energy = -2017.72951730 Ry Harris-Foulkes estimate = -2017.78783837 Ry estimated scf accuracy < 0.13299173 Ry iteration # 4 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-05, avg # of iterations = 2.0 total cpu time spent up to now is 144.7 secs total energy = -2017.75892661 Ry Harris-Foulkes estimate = -2017.76155330 Ry estimated scf accuracy < 0.00597150 Ry iteration # 5 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 2.37E-06, avg # of iterations = 12.9 total cpu time spent up to now is 232.0 secs total energy = -2017.76188825 Ry Harris-Foulkes estimate = -2017.76216056 Ry estimated scf accuracy < 0.00081528 Ry iteration # 6 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.24E-07, avg # of iterations = 4.1 total cpu time spent up to now is 258.4 secs total energy = -2017.76198697 Ry Harris-Foulkes estimate = -2017.76205373 Ry estimated scf accuracy < 0.00010995 Ry iteration # 7 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.36E-08, avg # of iterations = 3.1 total cpu time spent up to now is 286.1 secs total energy = -2017.76201334 Ry Harris-Foulkes estimate = -2017.76203539 Ry estimated scf accuracy < 0.00004191 Ry iteration # 8 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-08, avg # of iterations = 2.7 total cpu time spent up to now is 311.3 secs total energy = -2017.76201654 Ry Harris-Foulkes estimate = -2017.76203906 Ry estimated scf accuracy < 0.00010667 Ry iteration # 9 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-08, avg # of iterations = 2.0 total cpu time spent up to now is 329.5 secs total energy = -2017.76202795 Ry Harris-Foulkes estimate = -2017.76202820 Ry estimated scf accuracy < 0.00000066 Ry iteration # 10 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-10, avg # of iterations = 4.0 total cpu time spent up to now is 370.8 secs total energy = -2017.76202885 Ry Harris-Foulkes estimate = -2017.76202893 Ry estimated scf accuracy < 0.00000017 Ry iteration # 11 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.81E-11, avg # of iterations = 2.0 total cpu time spent up to now is 391.0 secs total energy = -2017.76202887 Ry Harris-Foulkes estimate = -2017.76202888 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-12, avg # of iterations = 4.0 total cpu time spent up to now is 428.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13823 PWs) bands (ev): 4.3869 4.3869 5.5766 5.5766 5.6344 5.6344 5.6863 5.6863 5.6890 5.6890 5.7368 5.7368 5.7499 5.7499 5.8045 5.8045 5.8193 5.8193 5.8261 5.8261 5.8967 5.8967 5.9255 5.9255 5.9406 5.9406 5.9501 5.9501 5.9522 5.9522 5.9588 5.9588 5.9721 5.9721 5.9859 5.9859 5.9920 5.9920 6.0508 6.0508 6.0682 6.0682 6.2222 6.2222 6.2928 6.2928 6.5921 6.5921 6.7265 6.7265 6.7963 6.7963 6.8333 6.8333 6.8487 6.8487 6.9365 6.9365 6.9574 6.9574 7.0089 7.0089 7.2447 7.2447 7.2736 7.2736 7.2910 7.2910 7.3384 7.3384 7.3972 7.3972 7.4039 7.4039 7.4075 7.4075 7.4487 7.4487 7.5022 7.5022 7.5093 7.5093 7.5197 7.5197 7.5975 7.5975 7.6222 7.6222 7.7455 7.7455 7.7516 7.7516 7.7707 7.7707 7.8508 7.8508 7.8747 7.8747 7.8791 7.8791 7.9759 7.9759 8.0939 8.0939 8.1011 8.1011 8.1569 8.1569 8.1727 8.1727 8.2159 8.2159 8.3070 8.3070 8.3170 8.3170 8.4292 8.4292 8.4511 8.4511 8.4557 8.4557 8.4785 8.4785 8.5670 8.5670 8.6502 8.6502 8.6882 8.6882 8.7033 8.7033 8.7159 8.7159 8.7681 8.7681 8.8504 8.8504 8.8951 8.8951 8.8968 8.8968 9.0535 9.0535 9.0730 9.0730 9.0939 9.0939 9.1224 9.1224 9.1401 9.1401 9.2232 9.2232 9.3648 9.3648 9.3916 9.3916 9.4154 9.4154 9.4296 9.4296 9.5758 9.5758 9.6753 9.6753 9.7057 9.7057 9.7264 9.7264 9.9864 9.9864 10.0692 10.0692 10.1824 10.1824 10.1891 10.1891 10.2290 10.2290 10.2969 10.2969 10.3408 10.3408 10.3423 10.3423 10.3787 10.3787 10.3852 10.3852 10.5029 10.5029 10.5517 10.5517 10.6138 10.6138 10.6503 10.6503 10.7319 10.7319 10.9066 10.9066 10.9578 10.9578 11.0323 11.0323 11.0748 11.0748 11.1433 11.1433 11.2730 11.2730 11.3374 11.3374 11.4251 11.4251 11.4530 11.4530 11.4915 11.4915 11.5489 11.5489 11.6009 11.6009 11.7033 11.7033 11.7364 11.7364 11.8441 11.8441 11.9410 11.9410 11.9572 11.9572 12.0538 12.0538 12.3441 12.3441 12.7846 12.7846 12.9050 12.9050 13.0034 13.0034 13.1523 13.1523 13.2391 13.2391 13.2481 13.2481 13.3948 13.3948 13.5717 13.5717 13.6684 13.6684 13.7624 13.7624 13.8735 13.8735 14.1398 14.1398 14.2684 14.2684 14.5671 14.5671 17.6661 17.6661 17.6764 17.6764 17.7152 17.7152 17.9208 17.9208 17.9667 17.9667 18.0266 18.0266 18.0990 18.0990 18.4474 18.4474 18.8041 18.8041 18.8430 18.8430 18.9268 18.9268 19.5841 19.5841 19.7175 19.7175 19.8458 19.8458 20.5765 20.5765 21.1948 21.1949 21.2155 21.2685 21.2686 21.5345 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9290 0.9290 0.0010 0.0010 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 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 0.2297 ( 13786 PWs) bands (ev): 4.5836 4.5836 5.1357 5.1357 5.6017 5.6017 5.6563 5.6563 5.6749 5.6749 5.6907 5.6907 5.7950 5.7950 5.7982 5.7982 5.8124 5.8124 5.8362 5.8362 5.8524 5.8524 5.9047 5.9047 5.9324 5.9324 5.9604 5.9604 5.9785 5.9785 5.9906 5.9906 5.9927 5.9927 6.0002 6.0002 6.0072 6.0072 6.0265 6.0265 6.0406 6.0406 6.0714 6.0714 6.6447 6.6447 6.7186 6.7186 6.7393 6.7393 6.7524 6.7524 6.9014 6.9014 6.9081 6.9081 6.9512 6.9512 6.9625 6.9625 7.1824 7.1824 7.2698 7.2698 7.2862 7.2862 7.2957 7.2957 7.3264 7.3264 7.3467 7.3467 7.4060 7.4060 7.4319 7.4319 7.4356 7.4356 7.4721 7.4721 7.5079 7.5079 7.5751 7.5751 7.6352 7.6352 7.6542 7.6542 7.6931 7.6931 7.7606 7.7606 7.7986 7.7986 7.8084 7.8084 7.8122 7.8122 7.8881 7.8881 7.9081 7.9081 7.9421 7.9421 7.9651 7.9651 8.1024 8.1024 8.1905 8.1905 8.2270 8.2270 8.2283 8.2283 8.2809 8.2809 8.2840 8.2840 8.3425 8.3425 8.4826 8.4826 8.5154 8.5154 8.6148 8.6148 8.6939 8.6939 8.7351 8.7351 8.7399 8.7399 8.8711 8.8711 8.8812 8.8812 8.8976 8.8976 8.9066 8.9066 8.9576 8.9576 9.0017 9.0017 9.0444 9.0444 9.1419 9.1419 9.2529 9.2529 9.2557 9.2557 9.2969 9.2969 9.3658 9.3658 9.3825 9.3825 9.4102 9.4102 9.4642 9.4642 9.5156 9.5156 9.6648 9.6648 9.7684 9.7684 9.8494 9.8494 9.9131 9.9131 10.0418 10.0418 10.0473 10.0473 10.1044 10.1044 10.1720 10.1720 10.1963 10.1963 10.2639 10.2639 10.3778 10.3778 10.3932 10.3932 10.4168 10.4168 10.4961 10.4961 10.6532 10.6532 10.6785 10.6785 10.7225 10.7225 10.7992 10.7992 10.8926 10.8926 10.9157 10.9157 10.9817 10.9817 11.0918 11.0918 11.2284 11.2284 11.2422 11.2422 11.2758 11.2758 11.3205 11.3205 11.3430 11.3430 11.3979 11.3979 11.5300 11.5300 11.6152 11.6152 11.6388 11.6388 11.7933 11.7933 11.8892 11.8892 11.9230 11.9230 12.0315 12.0315 12.0953 12.0953 12.1010 12.1010 12.3234 12.3234 12.5146 12.5146 12.5698 12.5698 12.6268 12.6268 12.7262 12.7262 13.0807 13.0807 13.4355 13.4355 14.5070 14.5070 14.5437 14.5437 14.6141 14.6141 14.6737 14.6737 15.1214 15.1214 15.2278 15.2278 15.5711 15.5711 16.1152 16.1152 16.2076 16.2076 16.2325 16.2325 16.2661 16.2661 16.5530 16.5530 16.6708 16.6708 17.8836 17.8836 20.0954 20.0954 20.0977 20.0977 20.4630 20.4630 20.4638 20.4638 20.4744 20.4744 20.5716 20.5716 20.6355 20.6355 20.7622 20.7622 21.1050 21.1050 21.3022 21.3022 21.3243 21.3243 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 13816 PWs) bands (ev): 4.9055 4.9055 5.5899 5.5899 5.5970 5.5970 5.6364 5.6364 5.6742 5.6742 5.7190 5.7190 5.7347 5.7347 5.7947 5.7947 5.8268 5.8268 5.8627 5.8627 5.8767 5.8767 5.8923 5.8923 5.9094 5.9094 5.9234 5.9234 5.9621 5.9621 5.9736 5.9736 5.9786 5.9786 5.9985 5.9985 6.0163 6.0163 6.0283 6.0283 6.0575 6.0575 6.3426 6.3426 6.3851 6.3851 6.5335 6.5335 6.5982 6.5982 6.8068 6.8068 6.8292 6.8292 6.8836 6.8836 6.9263 6.9263 6.9282 6.9282 7.0074 7.0074 7.0851 7.0851 7.1829 7.1829 7.2263 7.2263 7.2338 7.2338 7.3191 7.3191 7.3557 7.3557 7.3648 7.3648 7.4065 7.4065 7.4773 7.4773 7.5198 7.5198 7.5461 7.5461 7.6275 7.6275 7.6394 7.6394 7.6979 7.6979 7.7297 7.7297 7.7959 7.7959 7.8418 7.8418 7.8767 7.8767 7.8898 7.8898 7.9253 7.9253 7.9608 7.9608 8.0328 8.0328 8.0691 8.0691 8.1291 8.1291 8.2212 8.2212 8.3091 8.3091 8.3268 8.3268 8.3794 8.3794 8.4012 8.4012 8.4883 8.4883 8.4956 8.4956 8.5552 8.5552 8.6196 8.6196 8.6352 8.6352 8.6695 8.6695 8.7689 8.7689 8.8002 8.8002 8.8623 8.8623 8.8883 8.8883 8.9218 8.9218 8.9824 8.9824 9.0203 9.0203 9.0283 9.0283 9.1144 9.1144 9.1501 9.1501 9.2365 9.2365 9.2727 9.2727 9.3364 9.3364 9.3594 9.3594 9.4288 9.4288 9.5388 9.5388 9.7089 9.7089 9.7230 9.7230 9.9171 9.9171 9.9984 9.9984 10.0477 10.0477 10.1339 10.1339 10.1663 10.1663 10.2019 10.2019 10.2543 10.2543 10.3493 10.3493 10.3937 10.3937 10.4241 10.4241 10.4898 10.4898 10.5310 10.5310 10.5851 10.5851 10.6283 10.6283 10.6997 10.6997 10.7528 10.7528 10.8403 10.8403 10.9477 10.9477 10.9852 10.9852 11.0682 11.0682 11.1042 11.1042 11.1390 11.1390 11.2238 11.2238 11.2602 11.2602 11.2843 11.2843 11.3472 11.3472 11.3689 11.3689 11.4667 11.4667 11.5321 11.5321 11.6436 11.6436 11.7187 11.7187 11.8583 11.8583 11.9273 11.9273 12.0981 12.0981 12.2732 12.2732 12.4857 12.4857 12.5266 12.5266 12.6987 12.6987 12.9085 12.9085 13.2267 13.2267 13.5332 13.5332 14.5180 14.5180 14.6324 14.6324 14.9080 14.9080 15.2727 15.2727 15.6744 15.6744 15.6910 15.6910 15.7285 15.7285 16.0491 16.0491 16.4700 16.4700 16.6795 16.6795 16.8994 16.8994 17.0024 17.0024 17.2696 17.2696 17.5192 17.5192 17.6141 17.6141 17.7887 17.7887 17.9797 17.9797 18.1955 18.1955 18.7996 18.7996 19.1503 19.1503 20.0367 20.0367 20.1294 20.1294 20.2875 20.2875 20.4015 20.4015 20.6079 20.6079 20.6655 20.6655 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2297 ( 13823 PWs) bands (ev): 5.0665 5.0665 5.4389 5.4389 5.6000 5.6000 5.6296 5.6296 5.6782 5.6782 5.7042 5.7042 5.7486 5.7486 5.7832 5.7832 5.8113 5.8113 5.8375 5.8375 5.8818 5.8818 5.8957 5.8957 5.9218 5.9218 5.9376 5.9376 5.9565 5.9565 5.9660 5.9660 5.9924 5.9924 5.9996 5.9996 6.0046 6.0046 6.0257 6.0257 6.0461 6.0461 6.1050 6.1050 6.4330 6.4330 6.5402 6.5402 6.7573 6.7573 6.8144 6.8144 6.8453 6.8453 6.8864 6.8864 6.9161 6.9161 6.9799 6.9799 7.0325 7.0325 7.1361 7.1361 7.1689 7.1689 7.2043 7.2043 7.2619 7.2619 7.3016 7.3016 7.3199 7.3199 7.3573 7.3573 7.4221 7.4221 7.4484 7.4484 7.5039 7.5039 7.5550 7.5550 7.5975 7.5975 7.6286 7.6286 7.6762 7.6762 7.7317 7.7317 7.7887 7.7887 7.8105 7.8105 7.8381 7.8381 7.8737 7.8737 7.9446 7.9446 7.9799 7.9799 8.0193 8.0193 8.0604 8.0604 8.1089 8.1089 8.1595 8.1595 8.2514 8.2514 8.2768 8.2768 8.3624 8.3624 8.4084 8.4084 8.4296 8.4296 8.4917 8.4917 8.5780 8.5780 8.6350 8.6350 8.6627 8.6627 8.7186 8.7186 8.7391 8.7391 8.8211 8.8211 8.8745 8.8745 8.9331 8.9331 8.9545 8.9545 9.0265 9.0265 9.0441 9.0441 9.0907 9.0907 9.1374 9.1374 9.2055 9.2055 9.2698 9.2698 9.2955 9.2955 9.3706 9.3706 9.3729 9.3729 9.4792 9.4792 9.6727 9.6727 9.7057 9.7057 9.7962 9.7962 9.9126 9.9126 9.9761 9.9761 10.0106 10.0106 10.0973 10.0973 10.1659 10.1659 10.1793 10.1793 10.2398 10.2398 10.3029 10.3029 10.4113 10.4113 10.4383 10.4383 10.4809 10.4809 10.6073 10.6073 10.6591 10.6591 10.7082 10.7082 10.7831 10.7831 10.8254 10.8254 10.8730 10.8730 10.9123 10.9123 10.9544 10.9544 11.0082 11.0082 11.0776 11.0776 11.1711 11.1711 11.1929 11.1929 11.2309 11.2309 11.2888 11.2888 11.3620 11.3620 11.4197 11.4197 11.4532 11.4532 11.5543 11.5543 11.6085 11.6085 11.6700 11.6700 11.7483 11.7483 11.8038 11.8038 11.9281 11.9281 12.0203 12.0203 12.1750 12.1750 12.3823 12.3823 13.2417 13.2417 13.3722 13.3722 13.3793 13.3793 13.5467 13.5467 14.1412 14.1412 14.2776 14.2776 14.5812 14.5812 14.9713 14.9713 15.2695 15.2695 15.6379 15.6379 15.9700 15.9700 16.1267 16.1267 16.4576 16.4576 16.7209 16.7209 16.8653 16.8653 17.5074 17.5074 17.6211 17.6211 17.8115 17.8115 17.9825 17.9825 18.1251 18.1251 18.2876 18.2876 18.5198 18.5198 19.1257 19.1257 19.4693 19.4693 19.5014 19.5014 19.6787 19.6787 19.8409 19.8409 20.0734 20.0734 20.4764 20.4764 20.5222 20.5222 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9220 0.9220 0.0005 0.0005 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 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 = 0.3333 0.5774-0.0000 ( 13764 PWs) bands (ev): 5.4803 5.4803 5.5472 5.5472 5.5702 5.5702 5.6409 5.6409 5.6887 5.6887 5.6981 5.6981 5.7751 5.7751 5.8065 5.8065 5.8142 5.8142 5.8261 5.8261 5.8440 5.8440 5.8837 5.8837 5.9001 5.9001 5.9283 5.9283 5.9626 5.9626 5.9683 5.9683 5.9782 5.9782 5.9927 5.9927 6.0108 6.0108 6.0342 6.0342 6.1226 6.1226 6.1451 6.1451 6.2149 6.2149 6.4932 6.4932 6.6497 6.6497 6.6791 6.6791 6.8001 6.8001 6.8326 6.8326 6.9647 6.9647 7.0273 7.0273 7.0492 7.0492 7.0956 7.0956 7.1383 7.1383 7.1995 7.1995 7.2077 7.2077 7.2112 7.2112 7.2839 7.2839 7.3404 7.3404 7.3457 7.3457 7.3739 7.3739 7.5388 7.5388 7.6104 7.6104 7.6182 7.6182 7.6251 7.6251 7.6699 7.6699 7.6976 7.6976 7.7015 7.7015 7.8082 7.8082 7.8271 7.8271 7.9250 7.9250 7.9464 7.9464 7.9895 7.9895 7.9945 7.9945 8.1932 8.1932 8.2256 8.2256 8.2328 8.2328 8.3065 8.3065 8.3431 8.3431 8.3560 8.3560 8.4053 8.4053 8.4746 8.4746 8.5567 8.5567 8.6146 8.6146 8.6203 8.6203 8.6453 8.6453 8.6925 8.6925 8.7314 8.7314 8.7594 8.7594 8.8124 8.8124 8.9203 8.9203 8.9236 8.9236 8.9249 8.9249 8.9469 8.9469 9.0716 9.0716 9.0810 9.0810 9.0976 9.0976 9.1470 9.1470 9.2366 9.2366 9.3095 9.3095 9.3827 9.3827 9.4195 9.4195 9.4499 9.4499 9.6653 9.6653 9.8843 9.8843 9.9066 9.9066 9.9516 9.9516 9.9939 9.9939 10.0410 10.0410 10.1887 10.1887 10.2350 10.2350 10.2776 10.2776 10.3380 10.3380 10.3397 10.3397 10.4211 10.4211 10.4963 10.4963 10.5006 10.5006 10.5538 10.5538 10.5853 10.5853 10.7549 10.7549 10.8112 10.8112 10.8568 10.8568 10.9610 10.9610 10.9825 10.9825 11.0083 11.0083 11.0712 11.0712 11.0867 11.0867 11.1288 11.1288 11.1795 11.1795 11.2253 11.2253 11.2992 11.2992 11.3977 11.3977 11.4872 11.4872 11.5142 11.5142 11.6690 11.6690 11.6813 11.6813 11.7855 11.7855 11.8614 11.8614 12.0471 12.0471 12.1302 12.1302 12.6555 12.6555 12.7471 12.7471 12.8296 12.8296 14.0581 14.0581 14.4267 14.4267 14.5008 14.5008 14.5368 14.5368 14.6686 14.6686 14.6791 14.6791 14.9324 14.9324 15.0719 15.0719 15.1583 15.1583 15.2019 15.2019 15.3124 15.3124 16.4860 16.4860 17.2130 17.2130 17.4927 17.4927 17.4983 17.4983 17.6811 17.6811 17.9008 17.9008 18.1907 18.1907 18.7852 18.7852 18.8838 18.8838 19.0662 19.0662 19.0771 19.0771 19.1961 19.1961 19.2986 19.2986 19.5188 19.5188 19.6588 19.6588 19.7523 19.7523 19.8770 19.8770 20.0076 20.0077 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.2297 ( 13812 PWs) bands (ev): 5.5076 5.5076 5.5411 5.5411 5.5941 5.5941 5.6313 5.6313 5.6836 5.6836 5.6890 5.6890 5.7911 5.7911 5.7924 5.7924 5.8042 5.8042 5.8200 5.8200 5.8549 5.8549 5.8863 5.8863 5.9000 5.9000 5.9355 5.9355 5.9412 5.9412 5.9561 5.9561 5.9939 5.9939 6.0033 6.0033 6.0156 6.0156 6.0200 6.0200 6.2024 6.2024 6.2836 6.2836 6.3742 6.3742 6.3843 6.3843 6.5855 6.5855 6.6419 6.6419 6.7905 6.7905 6.8415 6.8415 6.9059 6.9059 7.0151 7.0151 7.0183 7.0183 7.0452 7.0452 7.1336 7.1336 7.1886 7.1886 7.2138 7.2138 7.2174 7.2174 7.2525 7.2525 7.2621 7.2621 7.3366 7.3366 7.4212 7.4212 7.4309 7.4309 7.5126 7.5126 7.5413 7.5413 7.5714 7.5714 7.7064 7.7064 7.7305 7.7305 7.7541 7.7541 7.8189 7.8189 7.8425 7.8425 7.8751 7.8751 7.8966 7.8966 7.9211 7.9211 8.0026 8.0026 8.0272 8.0272 8.1257 8.1257 8.1633 8.1633 8.2898 8.2898 8.3375 8.3375 8.3705 8.3705 8.4655 8.4655 8.5022 8.5022 8.5139 8.5139 8.5460 8.5460 8.5948 8.5948 8.6555 8.6555 8.6964 8.6964 8.7137 8.7137 8.7736 8.7736 8.9425 8.9425 8.9514 8.9514 8.9812 8.9812 8.9814 8.9814 9.0243 9.0243 9.0635 9.0635 9.0748 9.0748 9.1725 9.1725 9.2504 9.2504 9.2909 9.2909 9.3775 9.3775 9.3825 9.3825 9.5791 9.5791 9.6181 9.6181 9.7205 9.7205 9.8856 9.8856 9.9327 9.9327 9.9763 9.9763 10.0376 10.0376 10.0494 10.0494 10.1696 10.1696 10.1709 10.1709 10.3416 10.3416 10.3867 10.3867 10.4306 10.4306 10.4858 10.4858 10.5903 10.5903 10.6229 10.6229 10.6804 10.6804 10.7228 10.7228 10.7312 10.7312 10.8030 10.8030 10.8040 10.8040 10.9552 10.9552 10.9691 10.9691 11.0470 11.0470 11.0865 11.0865 11.1232 11.1232 11.1422 11.1422 11.1743 11.1743 11.2233 11.2233 11.2518 11.2518 11.4015 11.4015 11.5037 11.5037 11.5468 11.5468 11.5620 11.5620 11.6230 11.6230 11.6837 11.6837 11.7513 11.7513 12.1640 12.1640 12.1877 12.1877 12.4473 12.4473 12.9091 12.9091 12.9615 12.9615 13.3516 13.3516 13.4505 13.4505 13.4641 13.4641 13.8450 13.8450 13.9141 13.9141 13.9407 13.9407 15.9358 15.9358 15.9566 15.9566 16.0916 16.0916 16.7112 16.7112 16.7367 16.7367 17.1054 17.1054 17.1986 17.1986 17.2334 17.2334 17.5861 17.5861 17.7950 17.7950 17.9096 17.9096 18.0708 18.0708 18.1212 18.1212 18.2012 18.2012 18.4543 18.4543 18.4878 18.4878 18.7493 18.7493 19.2784 19.2784 19.3396 19.3396 19.5777 19.5777 19.6747 19.6747 20.0090 20.0090 20.4536 20.4536 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 =-0.3333-0.5774 0.2297 ( 13812 PWs) bands (ev): 5.5076 5.5076 5.5411 5.5411 5.5941 5.5941 5.6313 5.6313 5.6836 5.6836 5.6890 5.6890 5.7911 5.7911 5.7924 5.7924 5.8042 5.8042 5.8200 5.8200 5.8550 5.8550 5.8862 5.8862 5.9000 5.9000 5.9355 5.9355 5.9412 5.9412 5.9560 5.9560 5.9939 5.9939 6.0033 6.0033 6.0156 6.0156 6.0200 6.0200 6.2024 6.2024 6.2836 6.2836 6.3741 6.3741 6.3843 6.3843 6.5855 6.5855 6.6419 6.6419 6.7905 6.7905 6.8415 6.8415 6.9059 6.9059 7.0151 7.0151 7.0183 7.0183 7.0452 7.0452 7.1336 7.1336 7.1886 7.1886 7.2138 7.2138 7.2174 7.2174 7.2525 7.2525 7.2621 7.2621 7.3366 7.3366 7.4212 7.4212 7.4310 7.4310 7.5126 7.5126 7.5413 7.5413 7.5714 7.5714 7.7064 7.7064 7.7305 7.7305 7.7542 7.7542 7.8189 7.8189 7.8425 7.8425 7.8751 7.8751 7.8966 7.8966 7.9211 7.9211 8.0026 8.0026 8.0271 8.0271 8.1257 8.1257 8.1633 8.1633 8.2898 8.2898 8.3375 8.3375 8.3704 8.3704 8.4655 8.4655 8.5022 8.5022 8.5139 8.5139 8.5460 8.5460 8.5948 8.5948 8.6554 8.6554 8.6964 8.6964 8.7137 8.7137 8.7736 8.7736 8.9425 8.9425 8.9514 8.9514 8.9812 8.9812 8.9814 8.9814 9.0243 9.0243 9.0635 9.0635 9.0748 9.0748 9.1725 9.1725 9.2504 9.2504 9.2909 9.2909 9.3775 9.3775 9.3825 9.3825 9.5791 9.5791 9.6181 9.6181 9.7205 9.7205 9.8855 9.8855 9.9326 9.9326 9.9762 9.9762 10.0376 10.0376 10.0495 10.0495 10.1696 10.1696 10.1708 10.1708 10.3416 10.3416 10.3867 10.3867 10.4306 10.4306 10.4858 10.4858 10.5903 10.5903 10.6229 10.6229 10.6804 10.6804 10.7228 10.7228 10.7312 10.7312 10.8030 10.8030 10.8040 10.8040 10.9552 10.9552 10.9691 10.9691 11.0470 11.0470 11.0865 11.0865 11.1232 11.1232 11.1422 11.1422 11.1743 11.1743 11.2233 11.2233 11.2518 11.2518 11.4015 11.4015 11.5036 11.5036 11.5469 11.5469 11.5620 11.5620 11.6229 11.6229 11.6837 11.6837 11.7512 11.7512 12.1640 12.1640 12.1877 12.1877 12.4473 12.4473 12.9091 12.9091 12.9615 12.9615 13.3516 13.3516 13.4505 13.4505 13.4641 13.4641 13.8450 13.8450 13.9141 13.9141 13.9407 13.9407 15.9358 15.9358 15.9566 15.9566 16.0916 16.0916 16.7112 16.7112 16.7367 16.7367 17.1054 17.1054 17.1986 17.1986 17.2334 17.2334 17.5860 17.5860 17.7950 17.7950 17.9096 17.9096 18.0708 18.0708 18.1212 18.1212 18.2012 18.2012 18.4543 18.4543 18.4878 18.4878 18.7493 18.7493 19.2784 19.2784 19.3396 19.3396 19.5777 19.5777 19.6747 19.6747 20.0090 20.0090 20.4536 20.4537 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 14.1748 ev ! total energy = -2017.76202887 Ry Harris-Foulkes estimate = -2017.76202888 Ry estimated scf accuracy < 8.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 68.93585758 Ry hartree contribution = 240.03598425 Ry xc contribution = -701.64128058 Ry ewald contribution = -1625.09232287 Ry smearing contrib. (-TS) = -0.00026726 Ry convergence has been achieved in 12 iterations Writing output data file Hg5Au6.save init_run : 12.62s CPU 9.46s WALL ( 1 calls) electrons : 506.06s CPU 415.60s WALL ( 1 calls) Called by init_run: wfcinit : 9.28s CPU 7.30s WALL ( 1 calls) potinit : 0.38s CPU 0.28s WALL ( 1 calls) Called by electrons: c_bands : 397.00s CPU 355.44s WALL ( 13 calls) sum_band : 91.30s CPU 49.04s WALL ( 13 calls) v_of_rho : 0.98s CPU 0.50s WALL ( 13 calls) v_h : 0.10s CPU 0.05s WALL ( 13 calls) v_xc : 0.89s CPU 0.46s WALL ( 13 calls) newd : 17.13s CPU 10.68s WALL ( 13 calls) mix_rho : 0.47s CPU 0.24s WALL ( 13 calls) Called by c_bands: init_us_2 : 1.19s CPU 0.58s WALL ( 189 calls) cegterg : 380.68s CPU 346.98s WALL ( 91 calls) Called by sum_band: sum_band:bec : 9.50s CPU 4.81s WALL ( 91 calls) addusdens : 10.99s CPU 7.28s WALL ( 13 calls) Called by *egterg: h_psi : 174.37s CPU 137.49s WALL ( 445 calls) s_psi : 29.78s CPU 29.96s WALL ( 445 calls) g_psi : 0.36s CPU 0.38s WALL ( 347 calls) cdiaghg : 130.62s CPU 133.04s WALL ( 431 calls) cegterg:over : 20.60s CPU 20.59s WALL ( 347 calls) cegterg:upda : 13.52s CPU 13.69s WALL ( 347 calls) cegterg:last : 8.84s CPU 8.91s WALL ( 106 calls) cdiaghg:chol : 8.90s CPU 9.06s WALL ( 431 calls) cdiaghg:inve : 7.05s CPU 7.25s WALL ( 431 calls) cdiaghg:para : 16.80s CPU 16.96s WALL ( 862 calls) Called by h_psi: h_psi:vloc : 127.89s CPU 90.83s WALL ( 445 calls) h_psi:vnl : 45.24s CPU 45.69s WALL ( 445 calls) add_vuspsi : 23.62s CPU 24.11s WALL ( 445 calls) General routines calbec : 40.74s CPU 31.33s WALL ( 536 calls) fft : 2.66s CPU 1.34s WALL ( 397 calls) ffts : 0.17s CPU 0.09s WALL ( 104 calls) fftw : 159.20s CPU 103.54s WALL ( 395312 calls) interpolate : 0.62s CPU 0.32s WALL ( 104 calls) Parallel routines fft_scatter : 46.77s CPU 35.49s WALL ( 395813 calls) PWSCF : 8m45.30s CPU 7m16.33s WALL This run was terminated on: 18:54: 9 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=