Program PWSCF v.5.4.0 starts on 20Mar2017 at 17:44:56 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 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 109 82 22 6509 4251 580 Max 110 83 23 6515 4287 587 Sum 7915 5973 1591 468923 307457 42025 bravais-lattice index = 14 lattice parameter (alat) = 15.6991 a.u. unit-cell volume = 3179.7125 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 116.00 number of Kohn-Sham states= 140 kinetic-energy cutoff = 80.0000 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)= 15.699147 celldm(2)= 1.000000 celldm(3)= 0.864025 celldm(4)= 0.007080 celldm(5)= 0.007080 celldm(6)= -0.308622 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.308622 0.951185 0.000000 ) a(3) = ( 0.006118 0.008417 0.863962 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.324460 -0.010242 ) b(2) = ( 0.000000 1.051320 -0.010242 ) b(3) = ( 0.000000 0.000000 1.157458 ) PseudoPot. # 1 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 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 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 PseudoPot. # 3 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Se 6.00 78.96000 Se( 1.00) Au 11.00 196.96660 Au( 1.00) Cs 9.00 132.90550 Cs( 1.00) 2 Sym. Ops., with 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 inversion 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 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 14 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 0.3858194), wk = 0.0740741 k( 3) = ( 0.0000000 0.3504401 -0.0034139), wk = 0.0740741 k( 4) = ( 0.0000000 0.3504401 0.3824054), wk = 0.0740741 k( 5) = ( 0.0000000 0.3504401 -0.3892333), wk = 0.0740741 k( 6) = ( 0.3333333 0.1081534 -0.0034139), wk = 0.0740741 k( 7) = ( 0.3333333 0.1081534 0.3824054), wk = 0.0740741 k( 8) = ( 0.3333333 0.1081534 -0.3892333), wk = 0.0740741 k( 9) = ( 0.3333333 0.4585935 -0.0068278), wk = 0.0740741 k( 10) = ( 0.3333333 0.4585935 0.3789915), wk = 0.0740741 k( 11) = ( 0.3333333 0.4585935 -0.3926472), wk = 0.0740741 k( 12) = ( 0.3333333 -0.2422867 0.0000000), wk = 0.0740741 k( 13) = ( 0.3333333 -0.2422867 0.3858194), wk = 0.0740741 k( 14) = ( 0.3333333 -0.2422867 -0.3858194), 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 = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0740741 k( 6) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0740741 k( 8) = ( 0.3333333 0.0000000 -0.3333333), wk = 0.0740741 k( 9) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0740741 k( 12) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0740741 k( 13) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0740741 k( 14) = ( 0.3333333 -0.3333333 -0.3333333), wk = 0.0740741 Dense grid: 468923 G-vectors FFT dimensions: ( 108, 108, 90) Smooth grid: 307457 G-vectors FFT dimensions: ( 90, 90, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.31 Mb ( 1080, 140) NL pseudopotentials 3.86 Mb ( 540, 468) Each V/rho on FFT grid 0.36 Mb ( 23328) Each G-vector array 0.05 Mb ( 6512) G-vector shells 0.05 Mb ( 6369) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 9.23 Mb ( 1080, 560) Each subspace H/S matrix 0.13 Mb ( 93, 93) Each matrix 2.00 Mb ( 468, 2, 140) Arrays for rho mixing 2.85 Mb ( 23328, 8) Initial potential from superposition of free atoms starting charge 115.84636, renormalised to 116.00000 Starting wfc are 160 randomized atomic wfcs total cpu time spent up to now is 14.8 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.87E-04, avg # of iterations = 2.2 total cpu time spent up to now is 82.8 secs total energy = -623.33118455 Ry Harris-Foulkes estimate = -624.00141078 Ry estimated scf accuracy < 0.91201158 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.86E-04, avg # of iterations = 4.0 total cpu time spent up to now is 124.9 secs total energy = -623.44988946 Ry Harris-Foulkes estimate = -624.02655453 Ry estimated scf accuracy < 1.11662464 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.86E-04, avg # of iterations = 2.0 total cpu time spent up to now is 156.6 secs total energy = -623.70773355 Ry Harris-Foulkes estimate = -623.73494852 Ry estimated scf accuracy < 0.05447055 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-05, avg # of iterations = 7.3 total cpu time spent up to now is 203.7 secs total energy = -623.72332349 Ry Harris-Foulkes estimate = -623.72881375 Ry estimated scf accuracy < 0.01119128 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.65E-06, avg # of iterations = 3.7 total cpu time spent up to now is 240.6 secs total energy = -623.72629846 Ry Harris-Foulkes estimate = -623.72777731 Ry estimated scf accuracy < 0.00356699 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.07E-06, avg # of iterations = 2.6 total cpu time spent up to now is 274.1 secs total energy = -623.72708348 Ry Harris-Foulkes estimate = -623.72715207 Ry estimated scf accuracy < 0.00020772 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-07, avg # of iterations = 3.0 total cpu time spent up to now is 310.1 secs total energy = -623.72714533 Ry Harris-Foulkes estimate = -623.72714680 Ry estimated scf accuracy < 0.00000766 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.61E-09, avg # of iterations = 4.0 total cpu time spent up to now is 358.5 secs total energy = -623.72715020 Ry Harris-Foulkes estimate = -623.72715071 Ry estimated scf accuracy < 0.00000112 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.63E-10, avg # of iterations = 2.6 total cpu time spent up to now is 393.9 secs total energy = -623.72715053 Ry Harris-Foulkes estimate = -623.72715066 Ry estimated scf accuracy < 0.00000029 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-10, avg # of iterations = 2.1 total cpu time spent up to now is 427.2 secs total energy = -623.72715060 Ry Harris-Foulkes estimate = -623.72715063 Ry estimated scf accuracy < 0.00000008 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-11, avg # of iterations = 2.4 total cpu time spent up to now is 458.4 secs total energy = -623.72715062 Ry Harris-Foulkes estimate = -623.72715063 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-11, avg # of iterations = 2.1 total cpu time spent up to now is 489.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 38459 PWs) bands (ev): -14.3120 -14.3120 -14.2745 -14.2745 -14.2687 -14.2687 -14.2526 -14.2526 -8.0465 -8.0465 -7.9974 -7.9974 -6.6401 -6.6401 -6.5531 -6.5531 -5.8149 -5.8149 -5.7117 -5.7117 -3.2200 -3.2200 -3.1282 -3.1282 -3.0817 -3.0817 -3.0191 -3.0191 -1.9980 -1.9980 -1.8096 -1.8096 -1.7421 -1.7421 -1.7079 -1.7079 -1.6785 -1.6785 -1.6195 -1.6195 -1.6003 -1.6003 -1.5278 -1.5278 0.2963 0.2963 0.3136 0.3136 0.5554 0.5554 0.6009 0.6009 1.1772 1.1772 1.1987 1.1987 1.3070 1.3070 1.4038 1.4038 1.6019 1.6019 1.6551 1.6551 1.9119 1.9119 1.9166 1.9166 2.4323 2.4323 2.5654 2.5654 2.6662 2.6662 2.7069 2.7069 2.7590 2.7590 3.0531 3.0531 3.0914 3.0914 3.2193 3.2193 3.2588 3.2588 3.3612 3.3612 3.3911 3.3911 3.4692 3.4692 3.5552 3.5552 3.6817 3.6817 3.8861 3.8861 4.0154 4.0154 4.0277 4.0277 4.3586 4.3586 4.6517 4.6517 5.0483 5.0483 5.1855 5.1855 5.2370 5.2370 5.2615 5.2615 5.4288 5.4288 7.5363 7.5363 8.0912 8.0912 8.1497 8.1497 8.3477 8.3477 8.7397 8.7397 8.9870 8.9870 9.1763 9.1763 9.4488 9.4488 9.6304 9.6304 9.7557 9.7557 9.9090 9.9090 10.3456 10.3456 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 0.3858 ( 38435 PWs) bands (ev): -14.3011 -14.3011 -14.2796 -14.2796 -14.2686 -14.2686 -14.2575 -14.2575 -8.0210 -8.0210 -7.9947 -7.9947 -6.7000 -6.7000 -6.6726 -6.6726 -5.7085 -5.7085 -5.6736 -5.6736 -3.1868 -3.1868 -3.1190 -3.1190 -3.0829 -3.0829 -3.0345 -3.0345 -1.9301 -1.9301 -1.8541 -1.8541 -1.7725 -1.7725 -1.7057 -1.7057 -1.6421 -1.6421 -1.5962 -1.5962 -1.5680 -1.5680 -1.5246 -1.5246 0.1267 0.1267 0.2291 0.2291 0.6136 0.6136 0.8594 0.8594 1.0524 1.0524 1.1626 1.1626 1.3584 1.3584 1.4267 1.4267 1.7039 1.7039 1.7222 1.7222 1.8269 1.8269 1.9718 1.9718 2.2212 2.2212 2.4163 2.4163 2.6041 2.6041 2.7357 2.7357 2.8482 2.8482 2.9618 2.9618 3.0787 3.0787 3.1510 3.1510 3.3318 3.3318 3.3796 3.3796 3.4296 3.4296 3.5093 3.5093 3.6341 3.6341 3.7524 3.7524 3.8800 3.8800 4.0138 4.0138 4.1773 4.1773 4.2734 4.2734 4.7546 4.7546 4.9235 4.9235 5.0588 5.0588 5.1518 5.1518 5.3053 5.3053 5.3471 5.3471 7.4904 7.4904 7.7810 7.7810 8.4935 8.4935 8.5332 8.5332 8.8309 8.8309 8.8719 8.8719 9.0452 9.0452 9.1678 9.1678 9.7688 9.7688 9.8911 9.8911 10.1362 10.1362 10.1745 10.1745 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 0.3504-0.0034 ( 38430 PWs) bands (ev): -14.3049 -14.3049 -14.2880 -14.2880 -14.2605 -14.2605 -14.2541 -14.2541 -8.0395 -8.0395 -8.0148 -8.0148 -6.6599 -6.6599 -6.5433 -6.5433 -5.7721 -5.7721 -5.7214 -5.7214 -3.1982 -3.1982 -3.1535 -3.1535 -3.0642 -3.0642 -3.0309 -3.0309 -1.9471 -1.9471 -1.8334 -1.8334 -1.7530 -1.7530 -1.7132 -1.7132 -1.6824 -1.6824 -1.6644 -1.6644 -1.5540 -1.5540 -1.5320 -1.5320 0.2853 0.2853 0.3356 0.3356 0.5421 0.5421 0.6097 0.6097 1.1422 1.1422 1.1993 1.1993 1.3299 1.3299 1.3794 1.3794 1.6118 1.6118 1.6408 1.6408 1.9249 1.9249 1.9482 1.9482 2.4766 2.4766 2.5370 2.5370 2.6539 2.6539 2.6913 2.6913 2.7686 2.7686 2.8832 2.8832 3.0982 3.0982 3.1594 3.1594 3.2637 3.2637 3.2979 3.2979 3.3692 3.3692 3.4741 3.4741 3.6042 3.6042 3.6491 3.6491 3.7912 3.7912 3.8533 3.8533 4.2094 4.2094 4.3911 4.3911 4.8894 4.8894 5.0658 5.0658 5.1819 5.1819 5.2493 5.2493 5.3766 5.3766 5.5220 5.5220 7.4189 7.4189 7.6134 7.6134 8.3465 8.3465 8.4426 8.4426 8.9749 8.9749 9.0474 9.0474 9.2466 9.2466 9.3398 9.3398 9.5628 9.5628 9.7273 9.7273 10.2027 10.2027 10.2950 10.2950 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 0.3504 0.3824 ( 38404 PWs) bands (ev): -14.2951 -14.2951 -14.2868 -14.2868 -14.2664 -14.2664 -14.2582 -14.2582 -8.0227 -8.0227 -7.9999 -7.9999 -6.7411 -6.7411 -6.6446 -6.6446 -5.6988 -5.6988 -5.6556 -5.6556 -3.1687 -3.1687 -3.1266 -3.1266 -3.0715 -3.0715 -3.0422 -3.0422 -1.8836 -1.8836 -1.8190 -1.8190 -1.7597 -1.7597 -1.7306 -1.7306 -1.6635 -1.6635 -1.6073 -1.6073 -1.5696 -1.5696 -1.5380 -1.5380 0.0987 0.0987 0.2299 0.2299 0.6072 0.6072 0.8274 0.8274 1.0564 1.0564 1.1572 1.1572 1.3625 1.3625 1.4360 1.4360 1.6730 1.6730 1.7370 1.7370 1.8127 1.8127 1.9390 1.9390 2.2512 2.2512 2.3992 2.3992 2.5927 2.5927 2.7168 2.7168 2.7799 2.7799 2.9606 2.9606 3.0400 3.0400 3.1237 3.1237 3.2881 3.2881 3.3559 3.3559 3.4618 3.4618 3.5353 3.5353 3.6041 3.6041 3.7081 3.7081 3.8544 3.8544 4.0379 4.0379 4.1985 4.1985 4.5236 4.5236 4.8368 4.8368 4.9040 4.9040 4.9900 4.9900 5.1702 5.1702 5.3169 5.3169 5.4954 5.4954 7.2928 7.2928 7.7436 7.7436 8.5478 8.5478 8.6478 8.6478 8.8639 8.8639 8.9607 8.9607 9.0942 9.0942 9.3631 9.3631 9.7104 9.7104 9.7992 9.7992 10.1253 10.1253 10.2019 10.2019 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 0.3504-0.3892 ( 38397 PWs) bands (ev): -14.2972 -14.2972 -14.2842 -14.2842 -14.2637 -14.2637 -14.2614 -14.2614 -8.0357 -8.0357 -7.9863 -7.9863 -6.7329 -6.7329 -6.6581 -6.6581 -5.6792 -5.6792 -5.6661 -5.6661 -3.1709 -3.1709 -3.1270 -3.1270 -3.0747 -3.0747 -3.0420 -3.0420 -1.8926 -1.8926 -1.8252 -1.8252 -1.7583 -1.7583 -1.7023 -1.7023 -1.6723 -1.6723 -1.6293 -1.6293 -1.5655 -1.5655 -1.5407 -1.5407 0.1097 0.1097 0.2259 0.2259 0.6253 0.6253 0.8426 0.8426 1.0413 1.0413 1.1451 1.1451 1.3608 1.3608 1.4389 1.4389 1.7187 1.7187 1.7380 1.7380 1.8034 1.8034 1.9690 1.9690 2.2218 2.2218 2.3662 2.3662 2.5992 2.5992 2.7278 2.7278 2.7863 2.7863 2.9078 2.9078 3.0465 3.0465 3.1894 3.1894 3.2838 3.2838 3.3435 3.3435 3.4141 3.4141 3.5775 3.5775 3.6544 3.6544 3.7173 3.7173 3.8615 3.8615 4.0070 4.0070 4.2147 4.2147 4.3946 4.3946 4.7476 4.7476 4.9257 4.9257 4.9880 4.9880 5.1758 5.1758 5.3527 5.3527 5.5741 5.5741 7.2361 7.2361 8.0213 8.0213 8.2946 8.2946 8.6288 8.6288 8.9181 8.9181 8.9939 8.9939 9.1791 9.1791 9.2865 9.2865 9.4471 9.4471 9.9001 9.9001 10.0089 10.0089 10.1913 10.1913 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 = 0.3333 0.1082-0.0034 ( 38430 PWs) bands (ev): -14.3049 -14.3049 -14.2880 -14.2880 -14.2605 -14.2605 -14.2541 -14.2541 -8.0395 -8.0395 -8.0148 -8.0148 -6.6599 -6.6599 -6.5433 -6.5433 -5.7721 -5.7721 -5.7214 -5.7214 -3.1982 -3.1982 -3.1535 -3.1535 -3.0642 -3.0642 -3.0309 -3.0309 -1.9471 -1.9471 -1.8334 -1.8334 -1.7530 -1.7530 -1.7132 -1.7132 -1.6824 -1.6824 -1.6644 -1.6644 -1.5540 -1.5540 -1.5320 -1.5320 0.2853 0.2853 0.3356 0.3356 0.5421 0.5421 0.6097 0.6097 1.1422 1.1422 1.1993 1.1993 1.3299 1.3299 1.3794 1.3794 1.6118 1.6118 1.6408 1.6408 1.9249 1.9249 1.9482 1.9482 2.4766 2.4766 2.5370 2.5370 2.6539 2.6539 2.6913 2.6913 2.7686 2.7686 2.8832 2.8832 3.0982 3.0982 3.1594 3.1594 3.2637 3.2637 3.2979 3.2979 3.3692 3.3692 3.4741 3.4741 3.6042 3.6042 3.6491 3.6491 3.7912 3.7912 3.8533 3.8533 4.2094 4.2094 4.3911 4.3911 4.8894 4.8894 5.0658 5.0658 5.1819 5.1819 5.2493 5.2493 5.3766 5.3766 5.5220 5.5220 7.4189 7.4189 7.6134 7.6134 8.3465 8.3465 8.4426 8.4426 8.9749 8.9749 9.0474 9.0474 9.2466 9.2466 9.3398 9.3398 9.5628 9.5628 9.7273 9.7273 10.2027 10.2027 10.2950 10.2950 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 = 0.3333 0.1082 0.3824 ( 38404 PWs) bands (ev): -14.2951 -14.2951 -14.2868 -14.2868 -14.2664 -14.2664 -14.2582 -14.2582 -8.0227 -8.0227 -7.9999 -7.9999 -6.7411 -6.7411 -6.6446 -6.6446 -5.6988 -5.6988 -5.6556 -5.6556 -3.1688 -3.1688 -3.1265 -3.1265 -3.0715 -3.0715 -3.0421 -3.0421 -1.8836 -1.8836 -1.8190 -1.8190 -1.7597 -1.7597 -1.7306 -1.7306 -1.6635 -1.6635 -1.6073 -1.6073 -1.5696 -1.5696 -1.5380 -1.5380 0.0987 0.0987 0.2299 0.2299 0.6072 0.6072 0.8274 0.8274 1.0564 1.0564 1.1572 1.1572 1.3625 1.3625 1.4360 1.4360 1.6730 1.6730 1.7370 1.7370 1.8127 1.8127 1.9390 1.9390 2.2512 2.2512 2.3992 2.3992 2.5927 2.5927 2.7168 2.7168 2.7799 2.7799 2.9606 2.9606 3.0400 3.0400 3.1237 3.1237 3.2881 3.2881 3.3559 3.3559 3.4618 3.4618 3.5353 3.5353 3.6041 3.6041 3.7081 3.7081 3.8544 3.8544 4.0379 4.0379 4.1985 4.1985 4.5236 4.5236 4.8368 4.8368 4.9040 4.9040 4.9900 4.9900 5.1702 5.1702 5.3169 5.3169 5.4954 5.4954 7.2928 7.2928 7.7436 7.7436 8.5478 8.5478 8.6478 8.6478 8.8639 8.8639 8.9608 8.9608 9.0942 9.0942 9.3631 9.3631 9.7104 9.7104 9.7992 9.7992 10.1253 10.1253 10.2019 10.2020 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 = 0.3333 0.1082-0.3892 ( 38397 PWs) bands (ev): -14.2972 -14.2972 -14.2842 -14.2842 -14.2637 -14.2637 -14.2614 -14.2614 -8.0357 -8.0357 -7.9863 -7.9863 -6.7329 -6.7329 -6.6581 -6.6581 -5.6792 -5.6792 -5.6661 -5.6661 -3.1709 -3.1709 -3.1270 -3.1270 -3.0747 -3.0747 -3.0420 -3.0420 -1.8926 -1.8926 -1.8252 -1.8252 -1.7583 -1.7583 -1.7023 -1.7023 -1.6723 -1.6723 -1.6293 -1.6293 -1.5655 -1.5655 -1.5407 -1.5407 0.1097 0.1097 0.2259 0.2259 0.6253 0.6253 0.8426 0.8426 1.0413 1.0413 1.1451 1.1451 1.3608 1.3608 1.4389 1.4389 1.7187 1.7187 1.7380 1.7380 1.8034 1.8034 1.9690 1.9690 2.2218 2.2218 2.3662 2.3662 2.5992 2.5992 2.7278 2.7278 2.7863 2.7863 2.9078 2.9078 3.0465 3.0465 3.1894 3.1894 3.2838 3.2838 3.3435 3.3435 3.4141 3.4141 3.5775 3.5775 3.6544 3.6544 3.7173 3.7173 3.8615 3.8615 4.0070 4.0070 4.2147 4.2147 4.3946 4.3946 4.7476 4.7476 4.9257 4.9257 4.9880 4.9880 5.1758 5.1758 5.3527 5.3527 5.5741 5.5741 7.2361 7.2361 8.0213 8.0213 8.2946 8.2946 8.6288 8.6288 8.9181 8.9181 8.9939 8.9939 9.1791 9.1791 9.2865 9.2865 9.4471 9.4471 9.9001 9.9001 10.0089 10.0089 10.1913 10.1913 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 = 0.3333 0.4586-0.0068 ( 38405 PWs) bands (ev): -14.3021 -14.3021 -14.2826 -14.2826 -14.2755 -14.2755 -14.2471 -14.2471 -8.0451 -8.0451 -8.0206 -8.0206 -6.6750 -6.6750 -6.5251 -6.5251 -5.7557 -5.7557 -5.7197 -5.7197 -3.2119 -3.2119 -3.1219 -3.1219 -3.0789 -3.0789 -3.0323 -3.0323 -1.9419 -1.9419 -1.8018 -1.8018 -1.7727 -1.7727 -1.7168 -1.7168 -1.6707 -1.6707 -1.6346 -1.6346 -1.6082 -1.6082 -1.5290 -1.5290 0.2700 0.2700 0.3554 0.3554 0.5303 0.5303 0.6252 0.6252 1.1359 1.1359 1.1914 1.1914 1.3360 1.3360 1.3779 1.3779 1.6149 1.6149 1.6309 1.6309 1.9434 1.9434 1.9541 1.9541 2.5020 2.5020 2.5375 2.5375 2.6363 2.6363 2.6974 2.6974 2.7611 2.7611 2.8439 2.8439 3.1086 3.1086 3.1409 3.1409 3.2042 3.2042 3.2719 3.2719 3.3258 3.3258 3.4622 3.4622 3.5980 3.5980 3.6454 3.6454 3.7700 3.7700 3.8031 3.8031 4.1985 4.1985 4.3606 4.3606 5.0122 5.0122 5.0378 5.0378 5.2386 5.2386 5.2999 5.2999 5.4657 5.4657 5.5124 5.5124 7.2671 7.2671 7.5792 7.5792 8.4279 8.4279 8.5418 8.5418 8.9279 8.9279 9.2097 9.2097 9.4507 9.4507 9.5937 9.5937 9.7501 9.7501 9.8532 9.8532 9.8944 9.8944 10.1846 10.1846 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 = 0.3333 0.4586 0.3790 ( 38399 PWs) bands (ev): -14.2931 -14.2931 -14.2828 -14.2828 -14.2757 -14.2757 -14.2546 -14.2546 -8.0400 -8.0400 -7.9902 -7.9902 -6.7655 -6.7655 -6.6245 -6.6245 -5.6704 -5.6704 -5.6674 -5.6674 -3.1683 -3.1683 -3.1030 -3.1030 -3.0839 -3.0839 -3.0425 -3.0425 -1.8521 -1.8521 -1.7798 -1.7798 -1.7553 -1.7553 -1.7343 -1.7343 -1.6855 -1.6855 -1.6583 -1.6583 -1.5592 -1.5592 -1.5122 -1.5122 0.0755 0.0755 0.2378 0.2378 0.5919 0.5919 0.7913 0.7913 1.0774 1.0774 1.1408 1.1408 1.3708 1.3708 1.4195 1.4195 1.7038 1.7038 1.7254 1.7254 1.7673 1.7673 1.9051 1.9051 2.2527 2.2527 2.3880 2.3880 2.5654 2.5654 2.7233 2.7233 2.7660 2.7660 2.9437 2.9437 3.0609 3.0609 3.1803 3.1803 3.2956 3.2956 3.3403 3.3403 3.3972 3.3972 3.5659 3.5659 3.6541 3.6541 3.7057 3.7057 3.8346 3.8346 3.9614 3.9614 4.2109 4.2109 4.4522 4.4522 4.8583 4.8583 4.9749 4.9749 5.0404 5.0404 5.1568 5.1568 5.3293 5.3293 5.5590 5.5590 7.1478 7.1478 7.9066 7.9066 8.5627 8.5627 8.8040 8.8040 8.9090 8.9090 8.9763 8.9763 9.1677 9.1677 9.3715 9.3715 9.6966 9.6966 9.9796 9.9796 10.0454 10.0454 10.1699 10.1699 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 = 0.3333 0.4586-0.3926 ( 38425 PWs) bands (ev): -14.2962 -14.2962 -14.2802 -14.2802 -14.2722 -14.2722 -14.2575 -14.2575 -8.0273 -8.0273 -8.0059 -8.0059 -6.6979 -6.6979 -6.6941 -6.6941 -5.6856 -5.6856 -5.6401 -5.6401 -3.1739 -3.1739 -3.1097 -3.1097 -3.0884 -3.0884 -3.0374 -3.0374 -1.8754 -1.8754 -1.7899 -1.7899 -1.7525 -1.7525 -1.7278 -1.7278 -1.7026 -1.7026 -1.6447 -1.6447 -1.5481 -1.5481 -1.5174 -1.5174 0.1151 0.1151 0.2087 0.2087 0.6227 0.6227 0.8184 0.8184 1.0351 1.0351 1.1559 1.1559 1.3531 1.3531 1.4612 1.4612 1.6879 1.6879 1.7459 1.7459 1.8348 1.8348 1.9313 1.9313 2.2367 2.2367 2.3643 2.3643 2.6078 2.6078 2.7075 2.7075 2.7443 2.7443 2.9059 2.9059 2.9943 2.9943 3.1062 3.1062 3.2643 3.2643 3.3137 3.3137 3.4634 3.4634 3.5120 3.5120 3.5839 3.5839 3.7223 3.7223 3.8717 3.8717 3.9410 3.9410 4.4185 4.4185 4.4509 4.4509 4.8722 4.8722 4.9621 4.9621 5.0255 5.0255 5.2047 5.2047 5.3246 5.3246 5.4972 5.4972 7.2194 7.2194 7.5812 7.5812 8.3083 8.3083 8.8035 8.8035 9.1018 9.1018 9.3237 9.3237 9.3620 9.3620 9.5135 9.5135 9.5684 9.5684 9.8365 9.8365 10.1828 10.1828 10.2802 10.2802 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 = 0.3333-0.2423 0.0000 ( 38418 PWs) bands (ev): -14.2971 -14.2971 -14.2948 -14.2948 -14.2665 -14.2665 -14.2488 -14.2488 -8.0579 -8.0579 -8.0086 -8.0086 -6.6729 -6.6729 -6.5149 -6.5149 -5.7879 -5.7879 -5.7024 -5.7024 -3.2005 -3.2005 -3.1453 -3.1453 -3.0546 -3.0546 -3.0417 -3.0417 -1.9064 -1.9064 -1.8499 -1.8499 -1.7691 -1.7691 -1.7286 -1.7286 -1.6738 -1.6738 -1.6387 -1.6387 -1.5859 -1.5859 -1.5302 -1.5302 0.2686 0.2686 0.3519 0.3519 0.5249 0.5249 0.6399 0.6399 1.1253 1.1253 1.2219 1.2219 1.3261 1.3261 1.3924 1.3924 1.6134 1.6134 1.6338 1.6338 1.9358 1.9358 1.9437 1.9437 2.4764 2.4764 2.5424 2.5424 2.6533 2.6533 2.6825 2.6825 2.7964 2.7964 2.9702 2.9702 3.0492 3.0492 3.1634 3.1634 3.2692 3.2692 3.3013 3.3013 3.3832 3.3832 3.4211 3.4211 3.4958 3.4958 3.6373 3.6373 3.8026 3.8026 3.9787 3.9787 4.0013 4.0013 4.1737 4.1737 4.9431 4.9431 5.1294 5.1294 5.1844 5.1844 5.2976 5.2976 5.3445 5.3445 5.4580 5.4580 7.5333 7.5333 8.1097 8.1097 8.2947 8.2947 8.4035 8.4035 9.1458 9.1458 9.1669 9.1669 9.2389 9.2389 9.2791 9.2791 9.4116 9.4116 9.8935 9.8935 10.1054 10.1054 10.2702 10.2702 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 = 0.3333-0.2423 0.3858 ( 38420 PWs) bands (ev): -14.2925 -14.2925 -14.2885 -14.2885 -14.2681 -14.2681 -14.2571 -14.2571 -8.0309 -8.0309 -8.0034 -8.0034 -6.7284 -6.7284 -6.6493 -6.6493 -5.6941 -5.6941 -5.6534 -5.6534 -3.1668 -3.1668 -3.1260 -3.1260 -3.0704 -3.0704 -3.0388 -3.0388 -1.8579 -1.8579 -1.8078 -1.8078 -1.7778 -1.7778 -1.7243 -1.7243 -1.6825 -1.6825 -1.6172 -1.6172 -1.5593 -1.5593 -1.5169 -1.5169 0.1001 0.1001 0.2232 0.2232 0.6021 0.6021 0.7991 0.7991 1.0731 1.0731 1.1477 1.1477 1.3575 1.3575 1.4333 1.4333 1.6870 1.6870 1.7464 1.7464 1.7964 1.7964 1.9221 1.9221 2.2498 2.2498 2.4020 2.4020 2.5793 2.5793 2.7137 2.7137 2.8374 2.8374 2.9332 2.9332 3.0295 3.0295 3.1353 3.1353 3.2940 3.2940 3.3455 3.3455 3.4112 3.4112 3.5178 3.5178 3.6215 3.6215 3.7342 3.7342 3.8241 3.8241 4.0290 4.0290 4.1804 4.1804 4.3054 4.3054 4.9338 4.9338 5.0141 5.0141 5.0751 5.0751 5.1590 5.1590 5.2549 5.2549 5.3395 5.3395 7.4957 7.4957 7.7586 7.7586 8.3923 8.3923 8.7657 8.7657 8.9762 8.9762 9.0411 9.0411 9.2744 9.2744 9.6115 9.6115 9.8939 9.8939 9.9488 9.9488 9.9934 9.9934 10.1963 10.1963 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 = 0.3333-0.2423-0.3858 ( 38420 PWs) bands (ev): -14.2925 -14.2925 -14.2885 -14.2885 -14.2681 -14.2681 -14.2571 -14.2571 -8.0309 -8.0309 -8.0034 -8.0034 -6.7284 -6.7284 -6.6493 -6.6493 -5.6941 -5.6941 -5.6534 -5.6534 -3.1668 -3.1668 -3.1260 -3.1260 -3.0704 -3.0704 -3.0388 -3.0388 -1.8579 -1.8579 -1.8078 -1.8078 -1.7778 -1.7778 -1.7242 -1.7242 -1.6825 -1.6825 -1.6172 -1.6172 -1.5593 -1.5593 -1.5169 -1.5169 0.1001 0.1001 0.2232 0.2232 0.6021 0.6021 0.7991 0.7991 1.0731 1.0731 1.1477 1.1477 1.3575 1.3575 1.4333 1.4333 1.6870 1.6870 1.7464 1.7464 1.7964 1.7964 1.9221 1.9221 2.2498 2.2498 2.4020 2.4020 2.5793 2.5793 2.7137 2.7137 2.8374 2.8374 2.9332 2.9332 3.0295 3.0295 3.1353 3.1353 3.2940 3.2940 3.3455 3.3455 3.4112 3.4112 3.5178 3.5178 3.6215 3.6215 3.7342 3.7342 3.8241 3.8241 4.0290 4.0290 4.1804 4.1804 4.3054 4.3054 4.9338 4.9338 5.0141 5.0141 5.0751 5.0751 5.1590 5.1590 5.2549 5.2549 5.3395 5.3395 7.4957 7.4957 7.7586 7.7586 8.3923 8.3923 8.7657 8.7657 8.9762 8.9762 9.0411 9.0411 9.2744 9.2744 9.6115 9.6115 9.8939 9.8939 9.9488 9.9488 9.9934 9.9934 10.1963 10.1963 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 6.5116 ev ! total energy = -623.72715063 Ry Harris-Foulkes estimate = -623.72715063 Ry estimated scf accuracy < 5.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -131.64436389 Ry hartree contribution = 131.28814706 Ry xc contribution = -191.04315674 Ry ewald contribution = -432.32777706 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file Cs2Au2Se3.save init_run : 18.60s CPU 12.81s WALL ( 1 calls) electrons : 651.33s CPU 475.17s WALL ( 1 calls) Called by init_run: wfcinit : 15.38s CPU 10.37s WALL ( 1 calls) potinit : 0.47s CPU 0.41s WALL ( 1 calls) Called by electrons: c_bands : 503.10s CPU 395.79s WALL ( 13 calls) sum_band : 132.21s CPU 68.16s WALL ( 13 calls) v_of_rho : 0.81s CPU 0.42s WALL ( 13 calls) v_h : 0.06s CPU 0.03s WALL ( 13 calls) v_xc : 0.75s CPU 0.39s WALL ( 13 calls) newd : 14.90s CPU 10.84s WALL ( 13 calls) mix_rho : 0.63s CPU 0.33s WALL ( 13 calls) Called by c_bands: init_us_2 : 1.95s CPU 1.01s WALL ( 378 calls) cegterg : 468.74s CPU 378.13s WALL ( 182 calls) Called by sum_band: sum_band:bec : 3.57s CPU 1.82s WALL ( 182 calls) addusdens : 3.66s CPU 2.37s WALL ( 13 calls) Called by *egterg: h_psi : 376.73s CPU 282.81s WALL ( 799 calls) s_psi : 12.15s CPU 12.08s WALL ( 799 calls) g_psi : 0.36s CPU 0.32s WALL ( 603 calls) cdiaghg : 55.27s CPU 55.46s WALL ( 771 calls) cegterg:over : 14.49s CPU 14.49s WALL ( 603 calls) cegterg:upda : 10.93s CPU 11.03s WALL ( 603 calls) cegterg:last : 3.83s CPU 3.86s WALL ( 182 calls) cdiaghg:chol : 1.68s CPU 1.74s WALL ( 771 calls) cdiaghg:inve : 1.41s CPU 1.41s WALL ( 771 calls) cdiaghg:para : 3.43s CPU 3.42s WALL ( 1542 calls) Called by h_psi: h_psi:vloc : 342.08s CPU 248.46s WALL ( 799 calls) h_psi:vnl : 33.42s CPU 33.38s WALL ( 799 calls) add_vuspsi : 17.28s CPU 17.31s WALL ( 799 calls) General routines calbec : 31.12s CPU 23.67s WALL ( 981 calls) fft : 3.03s CPU 1.58s WALL ( 397 calls) ffts : 0.66s CPU 0.35s WALL ( 104 calls) fftw : 433.82s CPU 292.26s WALL ( 342592 calls) interpolate : 1.37s CPU 0.70s WALL ( 104 calls) Parallel routines fft_scatter : 263.12s CPU 202.78s WALL ( 343093 calls) PWSCF : 11m33.56s CPU 8m34.50s WALL This run was terminated on: 17:53:30 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=