Program PWSCF v.5.4.0 starts on 28Mar2017 at 23:16:42 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 Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 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 100 41 12 5634 1478 244 Max 101 42 13 5640 1511 249 Sum 7251 2997 899 405851 107835 17691 bravais-lattice index = 14 lattice parameter (alat) = 15.4599 a.u. unit-cell volume = 2832.3804 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 1 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 43.0000 Ry charge density cutoff = 416.0000 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)= 15.459870 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.298539 celldm(5)= -0.298539 celldm(6)= -0.402922 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.402922 0.915234 0.000000 ) a(3) = ( -0.298539 -0.457617 0.837533 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.440239 0.596992 ) b(2) = ( 0.000000 1.092616 0.596992 ) b(3) = ( 0.000000 0.000000 1.193983 ) 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 atomic species valence mass pseudopotential Hg 12.00 200.59000 Hg( 1.00) 2 Sym. Ops. (no inversion) found ( 1 have fractional translation) 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 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( 1 0 0 ) f =( -0.2500000 ) ( 0 1 0 ) ( 0.2500000 ) ( -1 -1 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4187664 ) double point group C_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E s 2 inv. 180 deg rotation - cart. axis [0,0,1] -s -2 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2984958), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5969916), wk = 0.0156250 k( 4) = ( 0.0000000 0.2731541 0.1492479), wk = 0.0625000 k( 5) = ( 0.0000000 0.2731541 0.4477437), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5463082 -0.2984958), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5463082 0.0000000), wk = 0.0312500 k( 8) = ( 0.2500000 0.1100598 0.1492479), wk = 0.0625000 k( 9) = ( 0.2500000 0.1100598 0.4477437), wk = 0.0625000 k( 10) = ( 0.2500000 0.3832139 0.2984958), wk = 0.0625000 k( 11) = ( 0.2500000 0.3832139 0.5969916), wk = 0.0312500 k( 12) = ( 0.2500000 0.3832139 -0.0000000), wk = 0.0312500 k( 13) = ( 0.2500000 -0.4362484 -0.1492479), wk = 0.0625000 k( 14) = ( 0.2500000 -0.4362484 -0.7462395), wk = 0.0625000 k( 15) = ( 0.2500000 -0.1630943 0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.1630943 0.2984958), wk = 0.0625000 k( 17) = ( 0.2500000 -0.1630943 -0.5969916), wk = 0.0312500 k( 18) = ( -0.5000000 -0.2201196 -0.2984958), wk = 0.0312500 k( 19) = ( -0.5000000 -0.2201196 0.0000000), wk = 0.0312500 k( 20) = ( -0.5000000 0.0530345 -0.1492479), wk = 0.0625000 k( 21) = ( -0.5000000 0.0530345 -0.7462395), wk = 0.0625000 k( 22) = ( -0.5000000 -0.7664278 -0.5969916), wk = 0.0156250 k( 23) = ( -0.5000000 -0.7664278 -0.2984958), wk = 0.0312500 k( 24) = ( -0.5000000 -0.7664278 -1.1939832), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0625000 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 8) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0625000 k( 9) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0625000 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0625000 k( 11) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 12) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 13) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0625000 k( 15) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 17) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( -0.5000000 -0.0000000 0.0000000), wk = 0.0312500 k( 19) = ( -0.5000000 -0.0000000 0.2500000), wk = 0.0312500 k( 20) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0625000 k( 21) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0625000 k( 22) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 23) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 24) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 405851 G-vectors FFT dimensions: ( 108, 108, 108) Smooth grid: 107835 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.34 Mb ( 382, 58) NL pseudopotentials 0.40 Mb ( 191, 136) Each V/rho on FFT grid 0.36 Mb ( 23328) Each G-vector array 0.04 Mb ( 5635) G-vector shells 0.02 Mb ( 2707) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.35 Mb ( 382, 232) Each subspace H/S matrix 0.02 Mb ( 38, 38) Each matrix 0.24 Mb ( 136, 2, 58) Arrays for rho mixing 2.85 Mb ( 23328, 8) Initial potential from superposition of free atoms starting charge 47.99968, renormalised to 48.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 5.3 secs per-process dynamical memory: 9.2 Mb Self-consistent Calculation iteration # 1 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.71E-07, avg # of iterations = 10.3 total cpu time spent up to now is 28.0 secs total energy = -398.60563910 Ry Harris-Foulkes estimate = -398.60563262 Ry estimated scf accuracy < 0.00007024 Ry iteration # 2 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-07, avg # of iterations = 2.5 total cpu time spent up to now is 36.4 secs total energy = -398.60565665 Ry Harris-Foulkes estimate = -398.60565922 Ry estimated scf accuracy < 0.00001093 Ry iteration # 3 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-08, avg # of iterations = 2.1 total cpu time spent up to now is 44.3 secs total energy = -398.60566137 Ry Harris-Foulkes estimate = -398.60566083 Ry estimated scf accuracy < 0.00000099 Ry iteration # 4 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-09, avg # of iterations = 4.3 total cpu time spent up to now is 55.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13489 PWs) bands (ev): -7.5019 -7.5019 -7.4978 -7.4978 -7.4951 -7.4951 -7.4922 -7.4922 -7.4921 -7.4921 -7.4863 -7.4863 -7.4846 -7.4846 -7.4840 -7.4840 -5.6842 -5.6842 -5.6835 -5.6835 -5.6745 -5.6745 -5.6722 -5.6722 -5.6677 -5.6677 -5.6572 -5.6572 -5.6549 -5.6549 -5.6544 -5.6544 -5.6467 -5.6467 -5.6346 -5.6346 -5.6339 -5.6339 -5.6280 -5.6280 -4.0021 -4.0021 -3.2157 -3.2157 -2.9953 -2.9953 -2.9950 -2.9950 1.3592 1.3592 1.4527 1.4527 1.5609 1.5609 1.9899 1.9899 2.4648 2.4649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2985 ( 13471 PWs) bands (ev): -7.5014 -7.5012 -7.4985 -7.4982 -7.4944 -7.4942 -7.4930 -7.4927 -7.4920 -7.4919 -7.4873 -7.4869 -7.4846 -7.4844 -7.4840 -7.4836 -5.6843 -5.6841 -5.6839 -5.6832 -5.6754 -5.6754 -5.6737 -5.6728 -5.6655 -5.6648 -5.6575 -5.6573 -5.6558 -5.6557 -5.6550 -5.6535 -5.6467 -5.6457 -5.6349 -5.6345 -5.6326 -5.6311 -5.6309 -5.6293 -3.9015 -3.9014 -3.3518 -3.3517 -3.0008 -3.0008 -2.9951 -2.9949 1.2730 1.2749 1.2856 1.2995 1.5548 1.5557 2.0494 2.0677 2.5666 2.5839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5970 ( 13520 PWs) bands (ev): -7.4998 -7.4998 -7.4997 -7.4997 -7.4936 -7.4936 -7.4936 -7.4936 -7.4899 -7.4899 -7.4895 -7.4895 -7.4841 -7.4841 -7.4838 -7.4838 -5.6841 -5.6841 -5.6838 -5.6838 -5.6761 -5.6761 -5.6752 -5.6752 -5.6592 -5.6592 -5.6589 -5.6589 -5.6567 -5.6567 -5.6544 -5.6544 -5.6423 -5.6423 -5.6420 -5.6420 -5.6307 -5.6307 -5.6285 -5.6285 -3.6417 -3.6417 -3.6416 -3.6416 -3.0034 -3.0034 -3.0033 -3.0033 1.1710 1.1710 1.1795 1.1795 1.8736 1.8737 1.8777 1.8777 2.4653 2.4655 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2732 0.1492 ( 13482 PWs) bands (ev): -7.4994 -7.4992 -7.4965 -7.4961 -7.4947 -7.4945 -7.4924 -7.4922 -7.4921 -7.4914 -7.4881 -7.4878 -7.4862 -7.4859 -7.4852 -7.4848 -5.6816 -5.6814 -5.6807 -5.6793 -5.6711 -5.6703 -5.6669 -5.6666 -5.6649 -5.6636 -5.6587 -5.6574 -5.6568 -5.6557 -5.6551 -5.6532 -5.6515 -5.6479 -5.6444 -5.6426 -5.6361 -5.6352 -5.6307 -5.6294 -3.8713 -3.8713 -3.2359 -3.2356 -3.1377 -3.1375 -3.0692 -3.0689 1.3966 1.4186 1.5528 1.5576 1.6161 1.6745 2.0698 2.1529 2.1914 2.2480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2732 0.4477 ( 13487 PWs) bands (ev): -7.4988 -7.4985 -7.4974 -7.4970 -7.4941 -7.4935 -7.4928 -7.4920 -7.4913 -7.4908 -7.4890 -7.4886 -7.4864 -7.4860 -7.4856 -7.4849 -5.6831 -5.6818 -5.6808 -5.6793 -5.6704 -5.6693 -5.6683 -5.6676 -5.6637 -5.6613 -5.6596 -5.6577 -5.6571 -5.6565 -5.6550 -5.6535 -5.6495 -5.6461 -5.6453 -5.6429 -5.6352 -5.6337 -5.6332 -5.6304 -3.6965 -3.6965 -3.4345 -3.4343 -3.1842 -3.1840 -3.0463 -3.0462 1.3282 1.3471 1.5063 1.5358 1.6109 1.6330 1.9651 1.9687 2.3975 2.5153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5463-0.2985 ( 13470 PWs) bands (ev): -7.4959 -7.4959 -7.4944 -7.4944 -7.4936 -7.4936 -7.4921 -7.4921 -7.4908 -7.4908 -7.4902 -7.4902 -7.4881 -7.4881 -7.4873 -7.4873 -5.6747 -5.6747 -5.6723 -5.6723 -5.6701 -5.6701 -5.6675 -5.6675 -5.6630 -5.6630 -5.6610 -5.6610 -5.6549 -5.6549 -5.6523 -5.6523 -5.6487 -5.6487 -5.6452 -5.6452 -5.6417 -5.6417 -5.6380 -5.6380 -3.5876 -3.5876 -3.4483 -3.4483 -3.2521 -3.2521 -3.1326 -3.1326 1.4367 1.4367 1.5636 1.5636 1.9540 1.9540 2.0045 2.0045 2.4201 2.4201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5463 0.0000 ( 13480 PWs) bands (ev): -7.4959 -7.4958 -7.4945 -7.4943 -7.4942 -7.4932 -7.4921 -7.4921 -7.4918 -7.4907 -7.4897 -7.4891 -7.4885 -7.4883 -7.4878 -7.4870 -5.6748 -5.6745 -5.6727 -5.6725 -5.6712 -5.6686 -5.6671 -5.6662 -5.6642 -5.6640 -5.6601 -5.6599 -5.6573 -5.6545 -5.6524 -5.6511 -5.6490 -5.6487 -5.6455 -5.6445 -5.6433 -5.6409 -5.6404 -5.6357 -3.6110 -3.6110 -3.3623 -3.3623 -3.3259 -3.3257 -3.1220 -3.1219 1.4638 1.4824 1.5295 1.5332 1.7157 1.7266 2.2712 2.3029 2.4056 2.4293 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1101 0.1492 ( 13482 PWs) bands (ev): -7.4994 -7.4992 -7.4965 -7.4961 -7.4947 -7.4945 -7.4924 -7.4922 -7.4921 -7.4914 -7.4881 -7.4878 -7.4862 -7.4859 -7.4852 -7.4848 -5.6816 -5.6814 -5.6807 -5.6793 -5.6711 -5.6703 -5.6669 -5.6666 -5.6649 -5.6636 -5.6587 -5.6574 -5.6568 -5.6557 -5.6551 -5.6532 -5.6515 -5.6479 -5.6444 -5.6426 -5.6361 -5.6352 -5.6307 -5.6294 -3.8713 -3.8713 -3.2359 -3.2356 -3.1377 -3.1375 -3.0692 -3.0689 1.3967 1.4186 1.5528 1.5576 1.6161 1.6745 2.0699 2.1529 2.1915 2.2480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1101 0.4477 ( 13487 PWs) bands (ev): -7.4988 -7.4985 -7.4974 -7.4970 -7.4941 -7.4935 -7.4927 -7.4920 -7.4913 -7.4908 -7.4890 -7.4886 -7.4864 -7.4860 -7.4856 -7.4849 -5.6831 -5.6818 -5.6808 -5.6793 -5.6704 -5.6693 -5.6683 -5.6676 -5.6637 -5.6613 -5.6596 -5.6577 -5.6571 -5.6565 -5.6550 -5.6535 -5.6495 -5.6461 -5.6453 -5.6429 -5.6352 -5.6337 -5.6332 -5.6304 -3.6965 -3.6965 -3.4345 -3.4343 -3.1842 -3.1840 -3.0463 -3.0462 1.3282 1.3471 1.5063 1.5358 1.6109 1.6330 1.9651 1.9687 2.3975 2.5154 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3832 0.2985 ( 13480 PWs) bands (ev): -7.4959 -7.4958 -7.4945 -7.4943 -7.4942 -7.4932 -7.4921 -7.4920 -7.4918 -7.4907 -7.4897 -7.4891 -7.4885 -7.4883 -7.4878 -7.4870 -5.6748 -5.6745 -5.6727 -5.6725 -5.6712 -5.6686 -5.6671 -5.6662 -5.6642 -5.6640 -5.6601 -5.6599 -5.6573 -5.6545 -5.6524 -5.6511 -5.6490 -5.6487 -5.6455 -5.6445 -5.6433 -5.6409 -5.6404 -5.6357 -3.6110 -3.6110 -3.3623 -3.3623 -3.3259 -3.3257 -3.1220 -3.1219 1.4638 1.4824 1.5295 1.5332 1.7157 1.7266 2.2712 2.3029 2.4056 2.4293 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3832 0.5970 ( 13472 PWs) bands (ev): -7.4959 -7.4959 -7.4946 -7.4944 -7.4940 -7.4933 -7.4913 -7.4913 -7.4905 -7.4905 -7.4897 -7.4894 -7.4890 -7.4886 -7.4886 -7.4882 -5.6746 -5.6746 -5.6745 -5.6725 -5.6698 -5.6692 -5.6692 -5.6683 -5.6644 -5.6637 -5.6610 -5.6610 -5.6580 -5.6517 -5.6517 -5.6491 -5.6475 -5.6475 -5.6467 -5.6442 -5.6437 -5.6406 -5.6406 -5.6339 -3.4578 -3.4578 -3.4578 -3.4577 -3.2717 -3.2716 -3.2716 -3.2713 1.7697 1.7994 1.7997 1.7997 1.8654 1.8747 1.8898 1.8898 2.5735 2.5735 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3832-0.0000 ( 13510 PWs) bands (ev): -7.4956 -7.4956 -7.4945 -7.4945 -7.4939 -7.4939 -7.4932 -7.4932 -7.4911 -7.4911 -7.4893 -7.4893 -7.4880 -7.4880 -7.4868 -7.4868 -5.6744 -5.6744 -5.6722 -5.6722 -5.6700 -5.6700 -5.6650 -5.6650 -5.6631 -5.6631 -5.6579 -5.6579 -5.6563 -5.6563 -5.6550 -5.6550 -5.6499 -5.6499 -5.6452 -5.6452 -5.6434 -5.6434 -5.6376 -5.6376 -3.6869 -3.6869 -3.3235 -3.3235 -3.3233 -3.3233 -3.0501 -3.0501 1.2553 1.2553 1.3185 1.3185 1.7030 1.7030 2.2539 2.2540 2.6984 2.6984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4362-0.1492 ( 13487 PWs) bands (ev): -7.4988 -7.4985 -7.4974 -7.4970 -7.4941 -7.4935 -7.4928 -7.4920 -7.4913 -7.4908 -7.4890 -7.4886 -7.4864 -7.4860 -7.4856 -7.4849 -5.6831 -5.6818 -5.6808 -5.6793 -5.6704 -5.6693 -5.6683 -5.6676 -5.6637 -5.6613 -5.6596 -5.6577 -5.6571 -5.6565 -5.6550 -5.6535 -5.6495 -5.6461 -5.6453 -5.6429 -5.6352 -5.6337 -5.6332 -5.6304 -3.6965 -3.6965 -3.4345 -3.4343 -3.1842 -3.1840 -3.0463 -3.0462 1.3282 1.3471 1.5063 1.5358 1.6109 1.6330 1.9651 1.9687 2.3975 2.5154 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4362-0.7462 ( 13512 PWs) bands (ev): -7.4989 -7.4984 -7.4982 -7.4978 -7.4942 -7.4941 -7.4914 -7.4907 -7.4903 -7.4898 -7.4890 -7.4888 -7.4873 -7.4872 -7.4854 -7.4849 -5.6831 -5.6819 -5.6805 -5.6792 -5.6706 -5.6703 -5.6659 -5.6650 -5.6627 -5.6608 -5.6601 -5.6585 -5.6562 -5.6543 -5.6535 -5.6525 -5.6497 -5.6469 -5.6465 -5.6449 -5.6377 -5.6353 -5.6344 -5.6333 -3.5878 -3.5877 -3.4661 -3.4659 -3.3131 -3.3131 -2.9818 -2.9817 1.0578 1.0690 1.2243 1.2379 1.5714 1.5880 1.8787 1.8831 2.4221 2.4647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1631 0.0000 ( 13471 PWs) bands (ev): -7.5014 -7.5012 -7.4985 -7.4982 -7.4944 -7.4942 -7.4930 -7.4927 -7.4920 -7.4919 -7.4873 -7.4869 -7.4846 -7.4844 -7.4840 -7.4836 -5.6843 -5.6841 -5.6839 -5.6832 -5.6754 -5.6754 -5.6737 -5.6728 -5.6655 -5.6648 -5.6575 -5.6573 -5.6558 -5.6557 -5.6550 -5.6535 -5.6467 -5.6457 -5.6349 -5.6345 -5.6326 -5.6311 -5.6309 -5.6293 -3.9015 -3.9014 -3.3518 -3.3517 -3.0008 -3.0008 -2.9951 -2.9949 1.2730 1.2749 1.2856 1.2995 1.5548 1.5557 2.0494 2.0677 2.5666 2.5839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1631 0.2985 ( 13489 PWs) bands (ev): -7.5011 -7.5010 -7.4990 -7.4988 -7.4937 -7.4936 -7.4930 -7.4929 -7.4918 -7.4910 -7.4877 -7.4874 -7.4846 -7.4844 -7.4844 -7.4836 -5.6853 -5.6845 -5.6838 -5.6836 -5.6749 -5.6746 -5.6732 -5.6731 -5.6641 -5.6629 -5.6583 -5.6577 -5.6559 -5.6552 -5.6538 -5.6531 -5.6463 -5.6448 -5.6373 -5.6362 -5.6328 -5.6327 -5.6309 -5.6299 -3.8160 -3.8159 -3.4174 -3.4172 -3.0291 -3.0289 -3.0066 -3.0062 1.1734 1.1902 1.3182 1.3216 1.3409 1.3589 1.8483 1.8582 2.5259 2.5799 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1631-0.5970 ( 13510 PWs) bands (ev): -7.5003 -7.5003 -7.5000 -7.5000 -7.4933 -7.4933 -7.4930 -7.4930 -7.4896 -7.4896 -7.4892 -7.4892 -7.4845 -7.4845 -7.4841 -7.4841 -5.6851 -5.6851 -5.6844 -5.6844 -5.6740 -5.6740 -5.6731 -5.6731 -5.6603 -5.6603 -5.6590 -5.6589 -5.6554 -5.6554 -5.6542 -5.6542 -5.6430 -5.6430 -5.6412 -5.6412 -5.6327 -5.6327 -5.6307 -5.6307 -3.6095 -3.6095 -3.6093 -3.6093 -3.0349 -3.0349 -3.0347 -3.0347 1.2350 1.2350 1.2428 1.2428 1.3322 1.3322 1.3403 1.3403 2.9696 2.9700 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2201-0.2985 ( 13470 PWs) bands (ev): -7.4959 -7.4959 -7.4944 -7.4944 -7.4936 -7.4936 -7.4921 -7.4921 -7.4908 -7.4908 -7.4902 -7.4902 -7.4881 -7.4881 -7.4873 -7.4873 -5.6747 -5.6747 -5.6723 -5.6723 -5.6701 -5.6701 -5.6675 -5.6675 -5.6630 -5.6630 -5.6610 -5.6610 -5.6549 -5.6549 -5.6523 -5.6523 -5.6487 -5.6487 -5.6452 -5.6452 -5.6417 -5.6417 -5.6380 -5.6380 -3.5876 -3.5876 -3.4483 -3.4483 -3.2521 -3.2521 -3.1326 -3.1326 1.4367 1.4367 1.5636 1.5636 1.9540 1.9540 2.0045 2.0045 2.4201 2.4202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2201 0.0000 ( 13480 PWs) bands (ev): -7.4959 -7.4958 -7.4945 -7.4943 -7.4942 -7.4932 -7.4921 -7.4920 -7.4918 -7.4907 -7.4897 -7.4891 -7.4885 -7.4883 -7.4878 -7.4870 -5.6748 -5.6745 -5.6727 -5.6725 -5.6712 -5.6686 -5.6671 -5.6662 -5.6642 -5.6640 -5.6601 -5.6599 -5.6573 -5.6545 -5.6524 -5.6511 -5.6490 -5.6487 -5.6455 -5.6445 -5.6433 -5.6409 -5.6404 -5.6357 -3.6110 -3.6110 -3.3623 -3.3623 -3.3259 -3.3257 -3.1220 -3.1219 1.4638 1.4824 1.5295 1.5332 1.7157 1.7266 2.2712 2.3029 2.4056 2.4293 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0530-0.1492 ( 13487 PWs) bands (ev): -7.4988 -7.4985 -7.4974 -7.4970 -7.4941 -7.4935 -7.4927 -7.4920 -7.4913 -7.4908 -7.4890 -7.4886 -7.4864 -7.4860 -7.4856 -7.4849 -5.6831 -5.6818 -5.6808 -5.6793 -5.6704 -5.6693 -5.6683 -5.6676 -5.6637 -5.6613 -5.6596 -5.6577 -5.6571 -5.6565 -5.6550 -5.6535 -5.6495 -5.6461 -5.6453 -5.6429 -5.6352 -5.6337 -5.6332 -5.6304 -3.6965 -3.6965 -3.4345 -3.4343 -3.1842 -3.1840 -3.0463 -3.0462 1.3282 1.3471 1.5063 1.5358 1.6109 1.6330 1.9651 1.9687 2.3975 2.5154 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0530-0.7462 ( 13512 PWs) bands (ev): -7.4989 -7.4984 -7.4982 -7.4978 -7.4943 -7.4941 -7.4914 -7.4907 -7.4903 -7.4898 -7.4890 -7.4888 -7.4873 -7.4872 -7.4854 -7.4849 -5.6830 -5.6819 -5.6805 -5.6792 -5.6706 -5.6703 -5.6659 -5.6650 -5.6627 -5.6608 -5.6601 -5.6585 -5.6562 -5.6543 -5.6535 -5.6524 -5.6497 -5.6469 -5.6465 -5.6449 -5.6377 -5.6353 -5.6344 -5.6333 -3.5878 -3.5877 -3.4661 -3.4659 -3.3131 -3.3131 -2.9818 -2.9817 1.0578 1.0690 1.2243 1.2379 1.5714 1.5880 1.8787 1.8831 2.4221 2.4647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7664-0.5970 ( 13520 PWs) bands (ev): -7.4998 -7.4998 -7.4997 -7.4997 -7.4936 -7.4936 -7.4936 -7.4936 -7.4899 -7.4899 -7.4895 -7.4895 -7.4841 -7.4841 -7.4838 -7.4838 -5.6841 -5.6841 -5.6838 -5.6838 -5.6761 -5.6761 -5.6752 -5.6752 -5.6592 -5.6592 -5.6589 -5.6589 -5.6567 -5.6567 -5.6544 -5.6544 -5.6423 -5.6423 -5.6420 -5.6420 -5.6307 -5.6307 -5.6285 -5.6285 -3.6417 -3.6417 -3.6416 -3.6416 -3.0034 -3.0034 -3.0033 -3.0033 1.1710 1.1710 1.1795 1.1795 1.8736 1.8737 1.8777 1.8777 2.4653 2.4655 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7664-0.2985 ( 13510 PWs) bands (ev): -7.5003 -7.5003 -7.5000 -7.5000 -7.4933 -7.4933 -7.4930 -7.4930 -7.4896 -7.4896 -7.4892 -7.4892 -7.4845 -7.4845 -7.4841 -7.4841 -5.6851 -5.6851 -5.6844 -5.6844 -5.6740 -5.6740 -5.6731 -5.6731 -5.6603 -5.6603 -5.6590 -5.6590 -5.6554 -5.6554 -5.6542 -5.6542 -5.6430 -5.6430 -5.6412 -5.6412 -5.6327 -5.6327 -5.6307 -5.6307 -3.6095 -3.6095 -3.6093 -3.6093 -3.0349 -3.0349 -3.0347 -3.0347 1.2350 1.2350 1.2428 1.2428 1.3322 1.3322 1.3403 1.3403 2.9697 2.9701 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7664-1.1940 ( 13426 PWs) bands (ev): -7.5006 -7.5006 -7.5006 -7.5006 -7.4927 -7.4927 -7.4927 -7.4927 -7.4890 -7.4890 -7.4890 -7.4890 -7.4846 -7.4846 -7.4846 -7.4846 -5.6855 -5.6855 -5.6855 -5.6855 -5.6714 -5.6714 -5.6714 -5.6714 -5.6599 -5.6599 -5.6599 -5.6599 -5.6545 -5.6545 -5.6545 -5.6545 -5.6420 -5.6420 -5.6420 -5.6420 -5.6339 -5.6339 -5.6339 -5.6339 -3.5740 -3.5740 -3.5740 -3.5740 -3.0685 -3.0685 -3.0685 -3.0685 0.9335 0.9335 0.9335 0.9335 1.4818 1.4818 1.4818 1.4818 2.9799 2.9799 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -2.2610 ev ! total energy = -398.60566202 Ry Harris-Foulkes estimate = -398.60566202 Ry estimated scf accuracy < 4.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -228.37844852 Ry hartree contribution = 140.61718606 Ry xc contribution = -127.43231238 Ry ewald contribution = -183.41208719 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 4 iterations Writing output data file Hg.save init_run : 6.62s CPU 3.60s WALL ( 1 calls) electrons : 84.28s CPU 50.27s WALL ( 1 calls) Called by init_run: wfcinit : 5.14s CPU 2.69s WALL ( 1 calls) potinit : 0.30s CPU 0.16s WALL ( 1 calls) Called by electrons: c_bands : 70.90s CPU 42.94s WALL ( 5 calls) sum_band : 11.36s CPU 6.14s WALL ( 5 calls) v_of_rho : 0.22s CPU 0.12s WALL ( 5 calls) v_h : 0.01s CPU 0.01s WALL ( 5 calls) v_xc : 0.21s CPU 0.11s WALL ( 5 calls) newd : 1.78s CPU 1.06s WALL ( 5 calls) mix_rho : 0.08s CPU 0.05s WALL ( 5 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.08s WALL ( 264 calls) cegterg : 69.07s CPU 42.00s WALL ( 120 calls) Called by sum_band: sum_band:bec : 1.75s CPU 0.89s WALL ( 120 calls) addusdens : 0.94s CPU 0.61s WALL ( 5 calls) Called by *egterg: h_psi : 52.06s CPU 30.10s WALL ( 655 calls) s_psi : 2.03s CPU 1.15s WALL ( 655 calls) g_psi : 0.06s CPU 0.04s WALL ( 511 calls) cdiaghg : 12.71s CPU 8.77s WALL ( 607 calls) cegterg:over : 2.66s CPU 1.68s WALL ( 511 calls) cegterg:upda : 1.97s CPU 1.24s WALL ( 511 calls) cegterg:last : 0.72s CPU 0.58s WALL ( 167 calls) cdiaghg:chol : 0.50s CPU 0.39s WALL ( 607 calls) cdiaghg:inve : 0.30s CPU 0.18s WALL ( 607 calls) cdiaghg:para : 0.54s CPU 0.47s WALL ( 1214 calls) Called by h_psi: h_psi:vloc : 47.14s CPU 27.30s WALL ( 655 calls) h_psi:vnl : 4.82s CPU 2.74s WALL ( 655 calls) add_vuspsi : 2.65s CPU 1.49s WALL ( 655 calls) General routines calbec : 2.78s CPU 1.56s WALL ( 775 calls) fft : 0.56s CPU 0.30s WALL ( 149 calls) ffts : 0.09s CPU 0.05s WALL ( 40 calls) fftw : 50.32s CPU 28.88s WALL ( 121876 calls) interpolate : 0.22s CPU 0.11s WALL ( 40 calls) Parallel routines fft_scatter : 32.66s CPU 19.07s WALL ( 122065 calls) PWSCF : 1m35.98s CPU 1m 0.50s WALL This run was terminated on: 23:17:43 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=