TACC: Starting up job 7279940 TACC: Setting up parallel environment for MVAPICH2+mpispawn. TACC: Starting parallel tasks... Program PWSCF v.5.4.0 starts on 5Jul2016 at 16:11:29 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./HgSe_wz_scf_spinorb.save/ IMPORTANT: XC functional enforced from input : Exchange-correlation = PBE0 ( 6 4 8 4 0 0) EXX-fraction = 0.25 Any further DFT definition will be discarded Please, verify this is what you really want 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) EXX: setup a grid of 144 q-points centered on each k-point (k+q)-points: 0.0000000 0.0000000 0.0000000 1 1 0.0000000 0.0000000 0.1479847 2 1 0.0000000 0.0000000 -0.2959693 3 1 0.0000000 0.0000000 -0.1479847 2 -1 0.0000000 0.1871185 0.0000000 4 1 0.0000000 0.1871185 0.1479847 5 1 0.0000000 0.1871185 -0.2959693 6 1 0.0000000 0.1871185 -0.1479847 5 -2 0.0000000 0.3742371 0.0000000 7 1 0.0000000 0.3742371 0.1479847 8 1 0.0000000 0.3742371 -0.2959693 9 1 0.0000000 0.3742371 -0.1479847 8 -2 0.0000000 -0.5613556 0.0000000 10 1 0.0000000 -0.5613556 0.1479847 11 1 0.0000000 -0.5613556 -0.2959693 12 1 0.0000000 0.5613556 -0.1479847 11 -1 0.0000000 -0.3742371 0.0000000 7 -1 0.0000000 -0.3742371 0.1479847 8 2 0.0000000 -0.3742371 0.2959693 9 -1 0.0000000 -0.3742371 -0.1479847 8 -1 0.0000000 -0.1871185 0.0000000 4 -1 0.0000000 -0.1871185 0.1479847 5 2 0.0000000 -0.1871185 0.2959693 6 -1 0.0000000 -0.1871185 -0.1479847 5 -1 0.1620494 0.0935593 0.0000000 4 3 0.1620494 0.0935593 0.1479847 5 3 0.1620494 0.0935593 -0.2959693 6 3 0.1620494 0.0935593 -0.1479847 5 -6 0.1620494 0.2806778 0.0000000 13 1 0.1620494 0.2806778 0.1479847 14 1 0.1620494 0.2806778 -0.2959693 15 1 0.1620494 0.2806778 -0.1479847 14 -2 0.1620494 0.4677964 0.0000000 16 1 0.1620494 0.4677964 0.1479847 17 1 0.1620494 0.4677964 -0.2959693 18 1 0.1620494 0.4677964 -0.1479847 17 -2 0.1620494 -0.4677964 0.0000000 16 7 0.1620494 -0.4677964 0.1479847 17 7 0.1620494 -0.4677964 -0.2959693 18 7 0.1620494 -0.4677964 -0.1479847 17 -8 0.1620494 -0.2806778 0.0000000 13 -4 0.1620494 -0.2806778 0.1479847 14 5 0.1620494 -0.2806778 0.2959693 15 -4 0.1620494 -0.2806778 -0.1479847 14 -4 0.1620494 -0.0935593 0.0000000 4 -4 0.1620494 -0.0935593 0.1479847 5 5 0.1620494 -0.0935593 0.2959693 6 -4 0.1620494 -0.0935593 -0.1479847 5 -4 0.3240988 0.1871185 0.0000000 7 3 0.3240988 0.1871185 0.1479847 8 3 0.3240988 0.1871185 -0.2959693 9 3 0.3240988 0.1871185 -0.1479847 8 -6 0.3240988 0.3742371 0.0000000 16 9 0.3240988 0.3742371 0.1479847 17 9 0.3240988 0.3742371 -0.2959693 18 9 0.3240988 0.3742371 -0.1479847 17 -12 0.3240988 0.5613556 0.0000000 19 1 0.3240988 0.5613556 0.1479847 20 1 0.3240988 0.5613556 -0.2959693 21 1 0.3240988 0.5613556 -0.1479847 20 -2 0.3240988 -0.3742371 0.0000000 16 -4 0.3240988 -0.3742371 0.1479847 17 5 0.3240988 -0.3742371 0.2959693 18 -4 0.3240988 -0.3742371 -0.1479847 17 -4 0.3240988 -0.1871185 0.0000000 7 -4 0.3240988 -0.1871185 0.1479847 8 5 0.3240988 -0.1871185 0.2959693 9 -4 0.3240988 -0.1871185 -0.1479847 8 -4 0.3240988 0.0000000 0.0000000 13 3 0.3240988 0.0000000 0.1479847 14 3 0.3240988 0.0000000 -0.2959693 15 3 0.3240988 0.0000000 -0.1479847 14 -6 -0.4861482 -0.2806778 0.0000000 10 3 -0.4861482 -0.2806778 0.1479847 11 3 -0.4861482 -0.2806778 -0.2959693 12 3 0.4861482 0.2806778 -0.1479847 11 -3 -0.4861482 -0.0935593 0.0000000 16 -3 -0.4861482 -0.0935593 0.1479847 17 6 -0.4861482 -0.0935593 0.2959693 18 -3 -0.4861482 -0.0935593 -0.1479847 17 -3 -0.4861482 0.0935593 0.0000000 16 10 -0.4861482 0.0935593 0.1479847 17 10 -0.4861482 0.0935593 -0.2959693 18 10 -0.4861482 0.0935593 -0.1479847 17 -11 0.4861482 -0.2806778 0.0000000 10 4 0.4861482 -0.2806778 0.1479847 11 4 0.4861482 -0.2806778 -0.2959693 12 4 -0.4861482 0.2806778 -0.1479847 11 -4 0.4861482 -0.0935593 0.0000000 16 -10 0.4861482 -0.0935593 0.1479847 17 11 0.4861482 -0.0935593 0.2959693 18 -10 0.4861482 -0.0935593 -0.1479847 17 -10 0.4861482 0.0935593 0.0000000 16 3 0.4861482 0.0935593 0.1479847 17 3 0.4861482 0.0935593 -0.2959693 18 3 0.4861482 0.0935593 -0.1479847 17 -6 -0.3240988 -0.1871185 0.0000000 7 -3 -0.3240988 -0.1871185 0.1479847 8 6 -0.3240988 -0.1871185 0.2959693 9 -3 -0.3240988 -0.1871185 -0.1479847 8 -3 -0.3240988 -0.0000000 0.0000000 13 -3 -0.3240988 -0.0000000 0.1479847 14 6 -0.3240988 -0.0000000 0.2959693 15 -3 -0.3240988 -0.0000000 -0.1479847 14 -3 -0.3240988 0.1871185 0.0000000 7 4 -0.3240988 0.1871185 0.1479847 8 4 -0.3240988 0.1871185 -0.2959693 9 4 -0.3240988 0.1871185 -0.1479847 8 -5 -0.3240988 0.3742371 0.0000000 16 4 -0.3240988 0.3742371 0.1479847 17 4 -0.3240988 0.3742371 -0.2959693 18 4 -0.3240988 0.3742371 -0.1479847 17 -5 -0.3240988 -0.5613556 0.0000000 19 -1 -0.3240988 -0.5613556 0.1479847 20 2 -0.3240988 -0.5613556 0.2959693 21 -1 -0.3240988 -0.5613556 -0.1479847 20 -1 -0.3240988 -0.3742371 0.0000000 16 -9 -0.3240988 -0.3742371 0.1479847 17 12 -0.3240988 -0.3742371 0.2959693 18 -9 -0.3240988 -0.3742371 -0.1479847 17 -9 -0.1620494 -0.0935593 0.0000000 4 -3 -0.1620494 -0.0935593 0.1479847 5 6 -0.1620494 -0.0935593 0.2959693 6 -3 -0.1620494 -0.0935593 -0.1479847 5 -3 -0.1620494 0.0935593 0.0000000 4 4 -0.1620494 0.0935593 0.1479847 5 4 -0.1620494 0.0935593 -0.2959693 6 4 -0.1620494 0.0935593 -0.1479847 5 -5 -0.1620494 0.2806778 0.0000000 13 4 -0.1620494 0.2806778 0.1479847 14 4 -0.1620494 0.2806778 -0.2959693 15 4 -0.1620494 0.2806778 -0.1479847 14 -5 -0.1620494 0.4677964 0.0000000 16 -7 -0.1620494 0.4677964 0.1479847 17 8 -0.1620494 0.4677964 0.2959693 18 -7 -0.1620494 0.4677964 -0.1479847 17 -7 -0.1620494 -0.4677964 0.0000000 16 -1 -0.1620494 -0.4677964 0.1479847 17 2 -0.1620494 -0.4677964 0.2959693 18 -1 -0.1620494 -0.4677964 -0.1479847 17 -1 -0.1620494 -0.2806778 0.0000000 13 -1 -0.1620494 -0.2806778 0.1479847 14 2 -0.1620494 -0.2806778 0.2959693 15 -1 -0.1620494 -0.2806778 -0.1479847 14 -1 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 40 40 11 2330 2330 337 Max 41 41 12 2340 2340 347 Sum 1921 1921 535 112119 112119 16457 bravais-lattice index = 0 lattice parameter (alat) = 8.1258 a.u. unit-cell volume = 830.3441 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 52.00 number of Kohn-Sham states= 54 kinetic-energy cutoff = 100.0000 Ry charge density cutoff = 400.0000 Ry cutoff for Fock operator = 400.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE0 ( 6 4 8 4 0 0) EXX-fraction = 0.25 Non magnetic calculation with spin-orbit celldm(1)= 8.125820 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.028493 0.000000 0.000000 ) a(2) = ( -0.514246 0.890701 0.000000 ) a(3) = ( 0.000000 0.000000 1.689364 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 0.972296 0.561356 0.000000 ) b(2) = ( 0.000000 1.122711 0.000000 ) b(3) = ( 0.000000 0.000000 0.591939 ) PseudoPot. # 1 for Hg read from file: /home1/00421/ccguser/espresso/pseudo/Hg_ONCVr_PBE-1.0.UPF MD5 check sum: 4f6322f49b7e86ad4ffdf7ca45e98a7f Pseudo is Norm-conserving, Zval = 20.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1246 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 PseudoPot. # 2 for Se read from file: /home1/00421/ccguser/espresso/pseudo/Se.pbe-hgh.UPF MD5 check sum: a812865db1ed48c7d994420a0cbeb5fd Pseudo is Norm-conserving, Zval = 6.0 Generated in analytical, separable form Using radial grid of 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 atomic species valence mass pseudopotential Hg 20.00 200.59000 Hg( 1.00) Se 6.00 78.97100 Se( 1.00) 12 Sym. Ops. (no inversion) found ( 6 have fractional translation) Cartesian axes site n. atom positions (alat units) 1 Se tau( 1) = ( 0.0000000 0.0000000 0.0009525 ) 2 Hg tau( 2) = ( 0.5142469 0.2969000 1.4772413 ) 3 Se tau( 3) = ( 0.5142469 0.2969000 0.8456346 ) 4 Hg tau( 4) = ( 0.0000000 0.0000000 0.6325592 ) number of k points= 21 Marzari-Vanderbilt smearing, width (Ry)= 0.0019 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.1479847), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.2959693), wk = 0.0069444 k( 4) = ( 0.0000000 0.1871185 0.0000000), wk = 0.0416667 k( 5) = ( 0.0000000 0.1871185 0.1479847), wk = 0.0833333 k( 6) = ( 0.0000000 0.1871185 -0.2959693), wk = 0.0416667 k( 7) = ( 0.0000000 0.3742371 0.0000000), wk = 0.0416667 k( 8) = ( 0.0000000 0.3742371 0.1479847), wk = 0.0833333 k( 9) = ( 0.0000000 0.3742371 -0.2959693), wk = 0.0416667 k( 10) = ( 0.0000000 -0.5613556 0.0000000), wk = 0.0208333 k( 11) = ( 0.0000000 -0.5613556 0.1479847), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5613556 -0.2959693), wk = 0.0208333 k( 13) = ( 0.1620494 0.2806778 0.0000000), wk = 0.0416667 k( 14) = ( 0.1620494 0.2806778 0.1479847), wk = 0.0833333 k( 15) = ( 0.1620494 0.2806778 -0.2959693), wk = 0.0416667 k( 16) = ( 0.1620494 0.4677964 0.0000000), wk = 0.0833333 k( 17) = ( 0.1620494 0.4677964 0.1479847), wk = 0.1666667 k( 18) = ( 0.1620494 0.4677964 -0.2959693), wk = 0.0833333 k( 19) = ( 0.3240988 0.5613556 0.0000000), wk = 0.0138889 k( 20) = ( 0.3240988 0.5613556 0.1479847), wk = 0.0277778 k( 21) = ( 0.3240988 0.5613556 -0.2959693), wk = 0.0138889 Dense grid: 112119 G-vectors FFT dimensions: ( 54, 54, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.49 Mb ( 600, 54) NL pseudopotentials 0.70 Mb ( 300, 152) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.02 Mb ( 2340) G-vector shells 0.01 Mb ( 1109) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.98 Mb ( 600, 216) Each subspace H/S matrix 0.04 Mb ( 54, 54) Each matrix 0.25 Mb ( 152, 2, 54) Arrays for rho mixing 0.71 Mb ( 5832, 8) The initial density is read from file : ./HgSe_wz_scf_spinorb.save/charge-density.dat Starting wfc from file Calculation (EXX) restarted from iteration # 2 total cpu time spent up to now is 61.0 secs per-process dynamical memory: 1495.0 Mb Self-consistent Calculation iteration # 1 ecut= 100.00 Ry beta=0.70 Calculation restarted from kpoint # 19 Davidson diagonalization with overlap ethr = 4.91E-08, avg # of iterations = 4.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.94E-08, avg # of iterations = 1.0 total cpu time spent up to now is 24034.1 secs iteration # 2 ecut= 100.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.95E-08, avg # of iterations = 2.0 total cpu time spent up to now is 49953.7 secs iteration # 3 ecut= 100.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.66E-09, avg # of iterations = 2.0 total cpu time spent up to now is 75986.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14017 PWs) bands (ev): -112.7717-112.7716-112.7714-112.7713 -73.2570 -73.2568 -73.2543 -73.2541 -54.7571 -54.7568 -54.7552 -54.7547 -54.7452 -54.7449 -54.7427 -54.7424 -7.7167 -7.7164 -7.2806 -7.2796 -2.2318 -2.2283 -2.2075 -2.2053 -2.1614 -2.1583 -1.7838 -1.7796 -0.7107 -0.7070 -0.5305 -0.5287 -0.2912 -0.2888 -0.2808 -0.2801 -0.0523 -0.0514 0.2056 0.2080 0.9135 0.9140 5.3224 5.3398 5.3519 5.3601 5.7585 5.7632 6.2077 6.2187 6.2728 6.2907 6.3868 6.4134 k = 0.0000 0.0000 0.1480 ( 13994 PWs) bands (ev): -112.7717-112.7716-112.7714-112.7713 -73.2569 -73.2568 -73.2542 -73.2541 -54.7569 -54.7567 -54.7551 -54.7546 -54.7452 -54.7449 -54.7427 -54.7423 -7.6567 -7.6563 -7.3447 -7.3439 -2.2208 -2.2175 -2.1735 -2.1717 -2.1691 -2.1662 -1.8845 -1.8816 -0.6914 -0.6871 -0.5478 -0.5469 -0.2830 -0.2806 -0.2462 -0.2453 -0.1033 -0.0988 -0.0833 -0.0822 1.7069 1.7100 4.4444 4.4557 5.4510 5.4688 5.4797 5.4895 6.0983 6.1053 6.1470 6.1895 7.4740 7.5053 k = 0.0000 0.0000-0.2960 ( 13988 PWs) bands (ev): -112.7716-112.7715-112.7713-112.7712 -73.2555 -73.2553 -73.2528 -73.2527 -54.7546 -54.7543 -54.7530 -54.7524 -54.7441 -54.7437 -54.7416 -54.7412 -7.5000 -7.4993 -7.4949 -7.4943 -2.1862 -2.1859 -2.1830 -2.1827 -2.0407 -2.0401 -2.0388 -2.0374 -0.6143 -0.6132 -0.6099 -0.6084 -0.2357 -0.2342 -0.2320 -0.2300 -0.1473 -0.1471 -0.1450 -0.1447 3.0554 3.0612 3.1446 3.1537 5.7857 5.7924 5.7999 5.8029 5.8177 5.8261 5.8374 5.8447 8.1240 8.1449 k = 0.0000 0.1871 0.0000 ( 14031 PWs) bands (ev): -112.7715-112.7714-112.7712-112.7711 -73.2549 -73.2546 -73.2522 -73.2521 -54.7557 -54.7554 -54.7540 -54.7537 -54.7413 -54.7410 -54.7387 -54.7384 -7.6001 -7.5999 -7.2244 -7.2158 -2.2203 -2.1734 -2.1551 -2.1254 -2.0918 -2.0809 -1.8682 -1.6614 -0.6492 -0.6411 -0.4790 -0.4306 -0.2753 -0.2648 -0.2575 -0.2199 -0.0501 -0.0476 0.1737 0.2816 1.0422 1.0863 4.1270 4.1974 4.2989 4.4812 5.0343 5.0577 5.9184 6.0473 6.0648 6.1159 7.7103 7.7878 k = 0.0000 0.1871 0.1480 ( 14035 PWs) bands (ev): -112.7716-112.7715-112.7712-112.7711 -73.2551 -73.2550 -73.2525 -73.2524 -54.7556 -54.7556 -54.7540 -54.7537 -54.7420 -54.7417 -54.7394 -54.7391 -7.5497 -7.5483 -7.2787 -7.2715 -2.2001 -2.1686 -2.1323 -2.1183 -2.0967 -2.0924 -1.9457 -1.7780 -0.6330 -0.6284 -0.4934 -0.4656 -0.2865 -0.2423 -0.2366 -0.2160 -0.1516 -0.0976 -0.0255 0.0401 1.7238 1.7289 3.6851 3.7136 4.3574 4.5745 5.1531 5.1714 5.6123 5.6814 5.8922 5.9197 8.2890 8.3612 k = 0.0000 0.1871-0.2960 ( 14054 PWs) bands (ev): -112.7715-112.7714-112.7711-112.7710 -73.2539 -73.2536 -73.2512 -73.2511 -54.7544 -54.7541 -54.7527 -54.7525 -54.7404 -54.7399 -54.7377 -54.7374 -7.4147 -7.4101 -7.4045 -7.4004 -2.1388 -2.1348 -2.1311 -2.1268 -2.0518 -2.0418 -1.9656 -1.9564 -0.5564 -0.5519 -0.5483 -0.5436 -0.2668 -0.2577 -0.2039 -0.1915 -0.1223 -0.1139 -0.0928 -0.0834 2.7546 2.8024 2.8552 2.9053 4.9110 4.9440 5.1360 5.1618 5.5331 5.5536 5.5614 5.5850 8.9355 8.9688 k = 0.0000 0.3742 0.0000 ( 14041 PWs) bands (ev): -112.7708-112.7707-112.7705-112.7704 -73.2472 -73.2470 -73.2445 -73.2444 -54.7503 -54.7500 -54.7488 -54.7487 -54.7284 -54.7280 -54.7255 -54.7252 -7.3420 -7.3403 -7.1005 -7.0900 -2.1538 -2.0959 -2.0032 -1.9175 -1.9034 -1.8739 -1.8183 -1.5225 -0.5071 -0.4799 -0.3315 -0.2579 -0.1581 -0.1436 -0.1117 -0.0392 0.0489 0.0529 0.2721 0.4373 1.1997 1.2627 2.6981 2.7586 3.3526 3.5590 4.5404 4.5668 5.3201 5.5435 5.6763 5.7311 8.7400 8.7999 k = 0.0000 0.3742 0.1480 ( 14031 PWs) bands (ev): -112.7710-112.7709-112.7706-112.7705 -73.2489 -73.2489 -73.2463 -73.2462 -54.7511 -54.7508 -54.7495 -54.7495 -54.7317 -54.7315 -54.7289 -54.7286 -7.3172 -7.3171 -7.1425 -7.1342 -2.1452 -2.0921 -2.0328 -1.9790 -1.9057 -1.8770 -1.8414 -1.6281 -0.4968 -0.4904 -0.3632 -0.3147 -0.1799 -0.1704 -0.1302 -0.0563 -0.0092 0.0274 0.1393 0.2559 1.4609 1.4852 2.4025 2.4359 3.6933 3.8923 4.6548 4.6811 5.2662 5.3396 5.4713 5.5172 8.7742 8.7793 k = 0.0000 0.3742-0.2960 ( 14026 PWs) bands (ev): -112.7706-112.7705-112.7703-112.7702 -73.2457 -73.2455 -73.2431 -73.2429 -54.7483 -54.7478 -54.7468 -54.7466 -54.7269 -54.7263 -54.7238 -54.7236 -7.2162 -7.2116 -7.2050 -7.2008 -2.0624 -2.0489 -2.0434 -2.0259 -1.8364 -1.8231 -1.7803 -1.7602 -0.4206 -0.4073 -0.4000 -0.3864 -0.1363 -0.1263 -0.0826 -0.0761 0.0489 0.0637 0.1071 0.1181 1.9891 1.9953 2.0195 2.0254 4.6313 4.6903 4.7641 4.8102 5.1144 5.1323 5.1405 5.1610 9.1999 9.2129 k = 0.0000-0.5614 0.0000 ( 14014 PWs) bands (ev): -112.7700-112.7699-112.7697-112.7696 -73.2394 -73.2392 -73.2365 -73.2363 -54.7449 -54.7446 -54.7436 -54.7434 -54.7149 -54.7145 -54.7116 -54.7112 -7.1693 -7.1685 -7.0243 -7.0235 -2.0722 -2.0676 -1.8757 -1.8751 -1.7642 -1.7604 -1.5235 -1.5040 -0.4215 -0.4160 -0.1628 -0.1544 -0.0699 -0.0692 0.0682 0.0732 0.2554 0.2800 0.3949 0.4386 1.3138 1.3187 1.9632 1.9697 3.4559 3.4648 4.3774 4.3847 5.0338 5.0411 5.5720 5.5752 9.0588 9.0638 k = 0.0000-0.5614 0.1480 ( 14028 PWs) bands (ev): -112.7704-112.7703-112.7701-112.7700 -73.2433 -73.2432 -73.2405 -73.2404 -54.7472 -54.7468 -54.7457 -54.7456 -54.7221 -54.7218 -54.7189 -54.7186 -7.1750 -7.1746 -7.0695 -7.0687 -2.0782 -2.0732 -1.9538 -1.9464 -1.7599 -1.7539 -1.5966 -1.5806 -0.4319 -0.4265 -0.2629 -0.2578 -0.0901 -0.0872 0.0332 0.0397 0.2358 0.2580 0.3544 0.3916 1.2204 1.2245 1.6979 1.7016 3.8735 3.8900 4.4853 4.4949 5.0917 5.1000 5.3306 5.3344 8.8441 8.8470 k = 0.0000-0.5614-0.2960 ( 14024 PWs) bands (ev): -112.7696-112.7695-112.7693-112.7692 -73.2370 -73.2368 -73.2341 -73.2340 -54.7417 -54.7412 -54.7404 -54.7401 -54.7123 -54.7118 -54.7088 -54.7086 -7.0853 -7.0851 -7.0788 -7.0784 -1.9940 -1.9897 -1.9774 -1.9728 -1.6447 -1.6382 -1.6258 -1.6201 -0.3337 -0.3288 -0.3189 -0.3144 0.0140 0.0181 0.0231 0.0252 0.3495 0.3558 0.3668 0.3712 1.4338 1.4351 1.4408 1.4420 4.7644 4.7791 4.7975 4.8146 5.0045 5.0173 5.0213 5.0355 9.0418 9.0435 k = 0.1620 0.2807 0.0000 ( 14007 PWs) bands (ev): -112.7712-112.7711-112.7709-112.7708 -73.2508 -73.2506 -73.2482 -73.2481 -54.7531 -54.7528 -54.7515 -54.7511 -54.7341 -54.7339 -54.7318 -54.7316 -7.4195 -7.4184 -7.1396 -7.1284 -2.1801 -2.1041 -2.0521 -2.0110 -1.9581 -1.9203 -1.8820 -1.5662 -0.5353 -0.5242 -0.3490 -0.3331 -0.2519 -0.1942 -0.1336 -0.1293 0.0022 0.0108 0.2293 0.3687 1.1774 1.2452 3.1276 3.1748 3.5500 3.7754 4.3706 4.3999 5.4882 5.5848 5.6299 5.7253 8.7207 8.8114 k = 0.1620 0.2807 0.1480 ( 14008 PWs) bands (ev): -112.7713-112.7712-112.7710-112.7709 -73.2519 -73.2518 -73.2494 -73.2493 -54.7535 -54.7534 -54.7520 -54.7515 -54.7363 -54.7362 -54.7341 -54.7339 -7.3860 -7.3852 -7.1832 -7.1742 -2.1696 -2.0974 -2.0467 -2.0280 -1.9753 -1.9628 -1.9102 -1.6744 -0.5265 -0.5209 -0.3872 -0.3546 -0.2525 -0.2134 -0.1639 -0.1473 -0.0723 -0.0363 0.0813 0.1793 1.5932 1.6063 2.7871 2.7954 3.8334 4.0658 4.4825 4.5029 5.2901 5.3579 5.4812 5.4981 8.9491 8.9557 k = 0.1620 0.2807-0.2960 ( 14042 PWs) bands (ev): -112.7711-112.7710-112.7708-112.7707 -73.2497 -73.2494 -73.2471 -73.2470 -54.7519 -54.7514 -54.7504 -54.7498 -54.7327 -54.7324 -54.7304 -54.7303 -7.2781 -7.2727 -7.2657 -7.2613 -2.0982 -2.0915 -2.0241 -2.0202 -1.9616 -1.9603 -1.8275 -1.8191 -0.4518 -0.4486 -0.4221 -0.4166 -0.2250 -0.2163 -0.1275 -0.1183 -0.0643 -0.0515 0.0614 0.0661 2.2418 2.2575 2.3099 2.3254 4.6426 4.6794 4.8133 4.8150 4.9528 4.9774 5.1280 5.1308 9.4787 9.4959 k = 0.1620 0.4678 0.0000 ( 14005 PWs) bands (ev): -112.7705-112.7704-112.7701-112.7700 -73.2437 -73.2435 -73.2411 -73.2409 -54.7469 -54.7467 -54.7455 -54.7453 -54.7229 -54.7226 -54.7208 -54.7205 -7.1942 -7.1910 -7.0587 -7.0502 -2.1008 -2.0544 -1.9269 -1.8851 -1.8689 -1.7308 -1.6816 -1.4874 -0.4262 -0.3998 -0.2378 -0.1395 -0.1186 -0.0561 -0.0112 0.0601 0.0811 0.2211 0.3401 0.5036 1.2361 1.2449 2.0559 2.0950 3.4010 3.5334 3.8191 4.0534 4.8996 5.0376 5.1354 5.1474 9.5529 9.6013 k = 0.1620 0.4678 0.1480 ( 14025 PWs) bands (ev): -112.7708-112.7707-112.7705-112.7703 -73.2467 -73.2467 -73.2442 -73.2441 -54.7490 -54.7488 -54.7474 -54.7471 -54.7283 -54.7281 -54.7262 -54.7260 -7.1926 -7.1911 -7.0935 -7.0873 -2.1060 -2.0607 -1.9652 -1.9410 -1.8697 -1.7717 -1.7097 -1.5683 -0.4233 -0.4029 -0.2948 -0.2201 -0.1522 -0.1027 -0.0455 0.0224 0.0742 0.1628 0.3072 0.4125 1.2296 1.2448 1.7933 1.8232 3.6683 3.7778 4.0817 4.3267 4.7786 4.8239 5.0801 5.1645 9.3540 9.4015 k = 0.1620 0.4678-0.2960 ( 14022 PWs) bands (ev): -112.7702-112.7702-112.7699-112.7698 -73.2423 -73.2420 -73.2397 -73.2395 -54.7452 -54.7448 -54.7438 -54.7435 -54.7211 -54.7207 -54.7189 -54.7187 -7.1189 -7.1159 -7.1075 -7.1057 -2.0410 -2.0300 -1.9550 -1.9406 -1.7946 -1.7791 -1.6355 -1.6243 -0.3439 -0.3320 -0.2976 -0.2857 -0.1033 -0.0984 0.0072 0.0176 0.1594 0.1671 0.3509 0.3564 1.4860 1.4916 1.5496 1.5538 4.1924 4.2050 4.4503 4.4613 4.8876 4.9362 5.0310 5.0673 9.4669 9.4714 k = 0.3241 0.5614 0.0000 ( 14007 PWs) bands (ev): -112.7695-112.7694-112.7692-112.7691 -73.2370 -73.2369 -73.2344 -73.2342 -54.7395 -54.7393 -54.7369 -54.7365 -54.7140 -54.7139 -54.7131 -54.7129 -7.0619 -7.0521 -7.0452 -7.0432 -2.0179 -2.0177 -1.8709 -1.8219 -1.8188 -1.7064 -1.4985 -1.4942 -0.3411 -0.3387 -0.1493 -0.0710 0.0031 0.0036 0.1182 0.1237 0.2707 0.2725 0.3551 0.4867 1.5646 1.5797 1.6139 1.6518 3.1821 3.1826 4.1699 4.4208 4.4216 4.5979 4.6992 4.7030 10.3803 10.3918 k = 0.3241 0.5614 0.1480 ( 13983 PWs) bands (ev): -112.7702-112.7701-112.7699-112.7698 -73.2423 -73.2422 -73.2397 -73.2396 -54.7441 -54.7440 -54.7414 -54.7411 -54.7224 -54.7223 -54.7214 -54.7211 -7.0900 -7.0828 -7.0763 -7.0754 -2.0445 -2.0388 -1.8854 -1.8643 -1.8634 -1.7671 -1.5624 -1.5622 -0.3429 -0.3384 -0.2061 -0.1644 -0.0764 -0.0753 0.0742 0.0778 0.2369 0.2426 0.3683 0.4496 1.3903 1.3980 1.4255 1.4627 3.3153 3.3166 4.3797 4.3837 4.4992 4.6912 4.7046 4.8296 10.0427 10.1241 k = 0.3241 0.5614-0.2960 ( 13986 PWs) bands (ev): -112.7692-112.7690-112.7688-112.7687 -73.2349 -73.2347 -73.2322 -73.2321 -54.7365 -54.7361 -54.7339 -54.7336 -54.7116 -54.7116 -54.7107 -54.7105 -7.0410 -7.0396 -7.0321 -7.0309 -1.9931 -1.9819 -1.8294 -1.8273 -1.7886 -1.7863 -1.5451 -1.5355 -0.2488 -0.2409 -0.1744 -0.1709 -0.0869 -0.0864 0.1150 0.1250 0.2978 0.2982 0.4884 0.4895 1.3597 1.3620 1.4019 1.4027 3.7601 3.7623 4.0327 4.0340 5.0885 5.0903 5.1190 5.1281 9.6649 9.6662 the Fermi energy is 6.3098 ev convergence has been achieved in 3 iterations total energy = -657.58482886 Ry Harris-Foulkes estimate = -657.58482890 Ry est. exchange err (dexx) = 0.00003688 Ry - averaged Fock potential = 26.64818400 Ry + Fock energy = -13.32584553 Ry EXX: now go back to refine exchange calculation total cpu time spent up to now is 85050.0 secs per-process dynamical memory: 1505.2 Mb Self-consistent Calculation iteration # 1 ecut= 100.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.66E-09, avg # of iterations = 3.1 total cpu time spent up to now is 111847.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14017 PWs) bands (ev): -112.7699-112.7698-112.7696-112.7695 -73.2569 -73.2566 -73.2541 -73.2539 -54.7572 -54.7569 -54.7553 -54.7548 -54.7454 -54.7451 -54.7429 -54.7425 -7.7165 -7.7163 -7.2804 -7.2795 -2.2320 -2.2285 -2.2076 -2.2055 -2.1616 -2.1585 -1.7840 -1.7798 -0.7113 -0.7075 -0.5310 -0.5293 -0.2916 -0.2891 -0.2812 -0.2804 -0.0527 -0.0518 0.2051 0.2076 0.9152 0.9155 5.3198 5.3373 5.3488 5.3565 5.7659 5.7708 6.2032 6.2140 6.2690 6.2855 6.3891 6.4140 k = 0.0000 0.0000 0.1480 ( 13994 PWs) bands (ev): -112.7699-112.7698-112.7696-112.7695 -73.2567 -73.2566 -73.2540 -73.2539 -54.7570 -54.7568 -54.7552 -54.7547 -54.7453 -54.7450 -54.7428 -54.7425 -7.6564 -7.6561 -7.3446 -7.3438 -2.2210 -2.2177 -2.1737 -2.1719 -2.1693 -2.1664 -1.8847 -1.8818 -0.6920 -0.6876 -0.5485 -0.5475 -0.2834 -0.2810 -0.2466 -0.2457 -0.1036 -0.0990 -0.0837 -0.0826 1.7092 1.7120 4.4464 4.4568 5.4483 5.4665 5.4766 5.4856 6.0963 6.1034 6.1370 6.1756 7.4875 7.5152 k = 0.0000 0.0000-0.2960 ( 13988 PWs) bands (ev): -112.7698-112.7697-112.7695-112.7694 -73.2553 -73.2552 -73.2526 -73.2525 -54.7547 -54.7545 -54.7531 -54.7525 -54.7443 -54.7439 -54.7418 -54.7414 -7.4998 -7.4992 -7.4948 -7.4943 -2.1864 -2.1861 -2.1833 -2.1829 -2.0408 -2.0403 -2.0389 -2.0375 -0.6149 -0.6137 -0.6104 -0.6089 -0.2360 -0.2345 -0.2323 -0.2303 -0.1477 -0.1475 -0.1454 -0.1452 3.0563 3.0618 3.1487 3.1572 5.7828 5.7897 5.7973 5.8005 5.8135 5.8221 5.8319 5.8394 8.1292 8.1495 k = 0.0000 0.1871 0.0000 ( 14031 PWs) bands (ev): -112.7697-112.7696-112.7694-112.7693 -73.2547 -73.2544 -73.2520 -73.2519 -54.7559 -54.7556 -54.7541 -54.7539 -54.7415 -54.7412 -54.7389 -54.7386 -7.5999 -7.5997 -7.2242 -7.2158 -2.2205 -2.1736 -2.1553 -2.1256 -2.0920 -2.0811 -1.8684 -1.6616 -0.6497 -0.6416 -0.4796 -0.4312 -0.2757 -0.2651 -0.2579 -0.2202 -0.0504 -0.0480 0.1733 0.2812 1.0438 1.0881 4.1271 4.1973 4.2996 4.4803 5.0313 5.0549 5.9184 6.0406 6.0627 6.1097 7.7165 7.7937 k = 0.0000 0.1871 0.1480 ( 14035 PWs) bands (ev): -112.7697-112.7696-112.7694-112.7693 -73.2549 -73.2548 -73.2523 -73.2522 -54.7558 -54.7557 -54.7541 -54.7539 -54.7421 -54.7418 -54.7396 -54.7393 -7.5495 -7.5481 -7.2786 -7.2715 -2.2003 -2.1688 -2.1324 -2.1184 -2.0968 -2.0925 -1.9459 -1.7782 -0.6335 -0.6289 -0.4940 -0.4662 -0.2869 -0.2426 -0.2370 -0.2163 -0.1519 -0.0979 -0.0258 0.0398 1.7258 1.7311 3.6869 3.7154 4.3566 4.5728 5.1501 5.1686 5.6077 5.6774 5.8856 5.9150 8.2978 8.3682 k = 0.0000 0.1871-0.2960 ( 14054 PWs) bands (ev): -112.7696-112.7695-112.7693-112.7692 -73.2537 -73.2534 -73.2510 -73.2509 -54.7545 -54.7542 -54.7528 -54.7526 -54.7405 -54.7401 -54.7379 -54.7376 -7.4144 -7.4100 -7.4045 -7.4004 -2.1390 -2.1350 -2.1313 -2.1270 -2.0519 -2.0419 -1.9658 -1.9566 -0.5569 -0.5524 -0.5489 -0.5442 -0.2671 -0.2580 -0.2041 -0.1919 -0.1227 -0.1143 -0.0932 -0.0838 2.7560 2.8035 2.8579 2.9079 4.9085 4.9431 5.1325 5.1605 5.5288 5.5496 5.5578 5.5816 8.9396 8.9752 k = 0.0000 0.3742 0.0000 ( 14041 PWs) bands (ev): -112.7690-112.7689-112.7686-112.7685 -73.2470 -73.2468 -73.2444 -73.2442 -54.7504 -54.7501 -54.7489 -54.7488 -54.7286 -54.7282 -54.7257 -54.7254 -7.3420 -7.3402 -7.1004 -7.0901 -2.1540 -2.0961 -2.0034 -1.9176 -1.9036 -1.8742 -1.8184 -1.5227 -0.5077 -0.4804 -0.3319 -0.2585 -0.1586 -0.1440 -0.1121 -0.0396 0.0485 0.0525 0.2717 0.4368 1.2016 1.2646 2.6994 2.7594 3.3522 3.5581 4.5381 4.5646 5.3195 5.5420 5.6729 5.7278 8.7438 8.8033 k = 0.0000 0.3742 0.1480 ( 14031 PWs) bands (ev): -112.7691-112.7690-112.7688-112.7687 -73.2487 -73.2487 -73.2461 -73.2460 -54.7512 -54.7509 -54.7497 -54.7496 -54.7319 -54.7316 -54.7291 -54.7288 -7.3171 -7.3170 -7.1425 -7.1342 -2.1454 -2.0923 -2.0330 -1.9792 -1.9058 -1.8772 -1.8416 -1.6283 -0.4973 -0.4909 -0.3636 -0.3152 -0.1803 -0.1708 -0.1306 -0.0567 -0.0095 0.0270 0.1389 0.2554 1.4626 1.4870 2.4039 2.4370 3.6932 3.8918 4.6526 4.6790 5.2644 5.3373 5.4678 5.5141 8.7784 8.7834 k = 0.0000 0.3742-0.2960 ( 14026 PWs) bands (ev): -112.7688-112.7687-112.7684-112.7683 -73.2455 -73.2453 -73.2429 -73.2427 -54.7484 -54.7480 -54.7470 -54.7468 -54.7270 -54.7265 -54.7240 -54.7238 -7.2160 -7.2115 -7.2050 -7.2008 -2.0626 -2.0491 -2.0436 -2.0261 -1.8366 -1.8233 -1.7805 -1.7604 -0.4210 -0.4078 -0.4004 -0.3869 -0.1368 -0.1268 -0.0829 -0.0765 0.0486 0.0633 0.1066 0.1178 1.9903 1.9965 2.0211 2.0268 4.6296 4.6901 4.7620 4.8100 5.1114 5.1296 5.1378 5.1585 9.2030 9.2168 k = 0.0000-0.5614 0.0000 ( 14014 PWs) bands (ev): -112.7681-112.7680-112.7678-112.7677 -73.2392 -73.2390 -73.2364 -73.2362 -54.7451 -54.7447 -54.7437 -54.7435 -54.7151 -54.7147 -54.7118 -54.7114 -7.1694 -7.1686 -7.0244 -7.0236 -2.0724 -2.0679 -1.8759 -1.8754 -1.7644 -1.7606 -1.5237 -1.5042 -0.4220 -0.4166 -0.1631 -0.1548 -0.0704 -0.0697 0.0678 0.0728 0.2550 0.2796 0.3943 0.4380 1.3153 1.3201 1.9649 1.9715 3.4556 3.4644 4.3756 4.3828 5.0327 5.0402 5.5694 5.5725 9.0617 9.0667 k = 0.0000-0.5614 0.1480 ( 14028 PWs) bands (ev): -112.7686-112.7685-112.7682-112.7681 -73.2431 -73.2431 -73.2403 -73.2402 -54.7473 -54.7470 -54.7459 -54.7457 -54.7222 -54.7220 -54.7190 -54.7188 -7.1750 -7.1746 -7.0696 -7.0687 -2.0784 -2.0734 -1.9540 -1.9466 -1.7601 -1.7541 -1.5969 -1.5809 -0.4323 -0.4270 -0.2632 -0.2583 -0.0906 -0.0877 0.0327 0.0392 0.2354 0.2576 0.3538 0.3911 1.2219 1.2259 1.6992 1.7030 3.8734 3.8899 4.4835 4.4930 5.0905 5.0990 5.3280 5.3318 8.8471 8.8500 k = 0.0000-0.5614-0.2960 ( 14024 PWs) bands (ev): -112.7677-112.7677-112.7674-112.7673 -73.2368 -73.2367 -73.2339 -73.2338 -54.7418 -54.7413 -54.7405 -54.7402 -54.7124 -54.7120 -54.7090 -54.7087 -7.0853 -7.0851 -7.0789 -7.0785 -1.9942 -1.9899 -1.9776 -1.9730 -1.6450 -1.6385 -1.6260 -1.6204 -0.3341 -0.3292 -0.3194 -0.3148 0.0134 0.0175 0.0226 0.0247 0.3488 0.3552 0.3662 0.3707 1.4350 1.4363 1.4425 1.4437 4.7631 4.7777 4.7969 4.8140 5.0023 5.0150 5.0193 5.0337 9.0450 9.0467 k = 0.1620 0.2807 0.0000 ( 14007 PWs) bands (ev): -112.7694-112.7693-112.7690-112.7689 -73.2506 -73.2504 -73.2480 -73.2479 -54.7532 -54.7529 -54.7517 -54.7512 -54.7343 -54.7341 -54.7320 -54.7318 -7.4195 -7.4183 -7.1395 -7.1284 -2.1803 -2.1043 -2.0522 -2.0113 -1.9582 -1.9205 -1.8823 -1.5664 -0.5358 -0.5247 -0.3494 -0.3337 -0.2522 -0.1945 -0.1339 -0.1299 0.0018 0.0103 0.2289 0.3684 1.1792 1.2471 3.1292 3.1759 3.5492 3.7739 4.3687 4.3983 5.4871 5.5813 5.6262 5.7235 8.7247 8.8149 k = 0.1620 0.2807 0.1480 ( 14008 PWs) bands (ev): -112.7695-112.7694-112.7691-112.7690 -73.2517 -73.2516 -73.2492 -73.2491 -54.7537 -54.7535 -54.7521 -54.7516 -54.7364 -54.7363 -54.7343 -54.7341 -7.3858 -7.3851 -7.1832 -7.1742 -2.1698 -2.0976 -2.0468 -2.0283 -1.9754 -1.9629 -1.9104 -1.6746 -0.5270 -0.5214 -0.3877 -0.3553 -0.2528 -0.2137 -0.1643 -0.1475 -0.0726 -0.0367 0.0809 0.1789 1.5951 1.6082 2.7886 2.7966 3.8330 4.0649 4.4804 4.5011 5.2874 5.3547 5.4778 5.4951 8.9539 8.9603 k = 0.1620 0.2807-0.2960 ( 14042 PWs) bands (ev): -112.7693-112.7692-112.7689-112.7688 -73.2495 -73.2492 -73.2470 -73.2468 -54.7520 -54.7515 -54.7505 -54.7499 -54.7329 -54.7326 -54.7305 -54.7304 -7.2779 -7.2726 -7.2657 -7.2613 -2.0984 -2.0917 -2.0244 -2.0204 -1.9617 -1.9605 -1.8276 -1.8193 -0.4522 -0.4491 -0.4226 -0.4171 -0.2253 -0.2167 -0.1278 -0.1186 -0.0646 -0.0519 0.0609 0.0658 2.2432 2.2589 2.3115 2.3271 4.6410 4.6784 4.8117 4.8136 4.9501 4.9758 5.1248 5.1278 9.4816 9.5002 k = 0.1620 0.4678 0.0000 ( 14005 PWs) bands (ev): -112.7686-112.7685-112.7683-112.7682 -73.2435 -73.2433 -73.2409 -73.2407 -54.7470 -54.7469 -54.7457 -54.7454 -54.7230 -54.7228 -54.7210 -54.7206 -7.1943 -7.1910 -7.0587 -7.0503 -2.1010 -2.0546 -1.9271 -1.8853 -1.8691 -1.7311 -1.6818 -1.4876 -0.4267 -0.4004 -0.2382 -0.1399 -0.1192 -0.0567 -0.0116 0.0597 0.0808 0.2207 0.3397 0.5029 1.2381 1.2468 2.0574 2.0963 3.4005 3.5325 3.8180 4.0518 4.8988 5.0356 5.1336 5.1452 9.5557 9.6037 k = 0.1620 0.4678 0.1480 ( 14025 PWs) bands (ev): -112.7689-112.7688-112.7686-112.7685 -73.2466 -73.2465 -73.2440 -73.2439 -54.7491 -54.7489 -54.7475 -54.7473 -54.7284 -54.7282 -54.7264 -54.7262 -7.1925 -7.1910 -7.0935 -7.0874 -2.1062 -2.0609 -1.9654 -1.9413 -1.8699 -1.7719 -1.7099 -1.5685 -0.4238 -0.4034 -0.2952 -0.2205 -0.1528 -0.1032 -0.0459 0.0220 0.0740 0.1625 0.3067 0.4117 1.2313 1.2465 1.7946 1.8245 3.6677 3.7767 4.0812 4.3257 4.7766 4.8216 5.0786 5.1626 9.3570 9.4042 k = 0.1620 0.4678-0.2960 ( 14022 PWs) bands (ev): -112.7684-112.7683-112.7680-112.7680 -73.2421 -73.2418 -73.2395 -73.2393 -54.7453 -54.7449 -54.7439 -54.7437 -54.7212 -54.7209 -54.7190 -54.7189 -7.1188 -7.1159 -7.1076 -7.1058 -2.0412 -2.0302 -1.9552 -1.9408 -1.7948 -1.7793 -1.6357 -1.6246 -0.3443 -0.3325 -0.2981 -0.2861 -0.1038 -0.0989 0.0067 0.0172 0.1590 0.1668 0.3503 0.3559 1.4874 1.4932 1.5509 1.5551 4.1912 4.2039 4.4483 4.4594 4.8858 4.9356 5.0288 5.0663 9.4698 9.4740 k = 0.3241 0.5614 0.0000 ( 14007 PWs) bands (ev): -112.7677-112.7676-112.7673-112.7672 -73.2368 -73.2367 -73.2342 -73.2340 -54.7396 -54.7394 -54.7370 -54.7366 -54.7142 -54.7141 -54.7133 -54.7131 -7.0619 -7.0523 -7.0453 -7.0432 -2.0181 -2.0179 -1.8711 -1.8221 -1.8191 -1.7066 -1.4988 -1.4944 -0.3417 -0.3393 -0.1498 -0.0716 0.0025 0.0030 0.1177 0.1232 0.2704 0.2722 0.3546 0.4862 1.5662 1.5816 1.6156 1.6534 3.1811 3.1816 4.1696 4.4200 4.4208 4.5966 4.6975 4.7013 10.3823 10.3939 k = 0.3241 0.5614 0.1480 ( 13983 PWs) bands (ev): -112.7684-112.7682-112.7680-112.7679 -73.2421 -73.2420 -73.2395 -73.2394 -54.7442 -54.7441 -54.7416 -54.7412 -54.7226 -54.7225 -54.7215 -54.7213 -7.0900 -7.0828 -7.0764 -7.0754 -2.0447 -2.0390 -1.8856 -1.8646 -1.8636 -1.7673 -1.5626 -1.5624 -0.3434 -0.3389 -0.2065 -0.1649 -0.0769 -0.0759 0.0737 0.0773 0.2366 0.2423 0.3678 0.4491 1.3920 1.3997 1.4269 1.4641 3.3143 3.3157 4.3780 4.3820 4.4987 4.6902 4.7039 4.8287 10.0448 10.1256 k = 0.3241 0.5614-0.2960 ( 13986 PWs) bands (ev): -112.7673-112.7672-112.7669-112.7668 -73.2347 -73.2345 -73.2321 -73.2319 -54.7366 -54.7362 -54.7341 -54.7337 -54.7118 -54.7117 -54.7109 -54.7107 -7.0410 -7.0396 -7.0322 -7.0310 -1.9933 -1.9821 -1.8297 -1.8275 -1.7888 -1.7865 -1.5453 -1.5358 -0.2493 -0.2414 -0.1749 -0.1712 -0.0874 -0.0870 0.1145 0.1245 0.2974 0.2978 0.4878 0.4890 1.3616 1.3638 1.4033 1.4040 3.7592 3.7615 4.0311 4.0323 5.0869 5.0886 5.1182 5.1271 9.6674 9.6687 the Fermi energy is 6.3046 ev convergence has been achieved in 1 iterations total energy = -657.58484093 Ry Harris-Foulkes estimate = -657.58484142 Ry est. exchange err (dexx) = 0.00001013 Ry - averaged Fock potential = 26.65223740 Ry + Fock energy = -13.32640200 Ry EXX: now go back to refine exchange calculation total cpu time spent up to now is 120775.0 secs per-process dynamical memory: 1505.2 Mb Self-consistent Calculation iteration # 1 ecut= 100.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.66E-09, avg # of iterations = 2.0 total cpu time spent up to now is 143945.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14017 PWs) bands (ev): -112.7703-112.7703-112.7700-112.7699 -73.2575 -73.2573 -73.2548 -73.2546 -54.7581 -54.7578 -54.7562 -54.7557 -54.7462 -54.7459 -54.7437 -54.7434 -7.7133 -7.7131 -7.2771 -7.2762 -2.2329 -2.2295 -2.2086 -2.2064 -2.1626 -2.1595 -1.7850 -1.7809 -0.7120 -0.7083 -0.5319 -0.5302 -0.2926 -0.2902 -0.2822 -0.2815 -0.0538 -0.0530 0.2040 0.2064 0.9163 0.9167 5.3216 5.3394 5.3507 5.3581 5.7675 5.7726 6.2051 6.2158 6.2711 6.2871 6.3916 6.4158 k = 0.0000 0.0000 0.1480 ( 13994 PWs) bands (ev): -112.7704-112.7703-112.7700-112.7699 -73.2574 -73.2573 -73.2547 -73.2546 -54.7578 -54.7577 -54.7561 -54.7556 -54.7462 -54.7459 -54.7437 -54.7433 -7.6532 -7.6529 -7.3413 -7.3405 -2.2219 -2.2186 -2.1746 -2.1728 -2.1702 -2.1674 -1.8857 -1.8829 -0.6927 -0.6883 -0.5493 -0.5483 -0.2844 -0.2820 -0.2476 -0.2468 -0.1044 -0.0999 -0.0849 -0.0837 1.7102 1.7131 4.4476 4.4579 5.4501 5.4686 5.4784 5.4870 6.0985 6.1056 6.1377 6.1758 7.4912 7.5185 k = 0.0000 0.0000-0.2960 ( 13988 PWs) bands (ev): -112.7703-112.7702-112.7699-112.7698 -73.2560 -73.2558 -73.2533 -73.2532 -54.7556 -54.7553 -54.7540 -54.7534 -54.7451 -54.7447 -54.7426 -54.7422 -7.4965 -7.4959 -7.4915 -7.4910 -2.1874 -2.1870 -2.1842 -2.1838 -2.0418 -2.0413 -2.0399 -2.0385 -0.6157 -0.6145 -0.6112 -0.6097 -0.2369 -0.2355 -0.2333 -0.2312 -0.1488 -0.1486 -0.1465 -0.1462 3.0571 3.0627 3.1502 3.1587 5.7846 5.7916 5.7994 5.8026 5.8152 5.8238 5.8332 5.8407 8.1308 8.1511 k = 0.0000 0.1871 0.0000 ( 14031 PWs) bands (ev): -112.7702-112.7701-112.7698-112.7697 -73.2553 -73.2551 -73.2527 -73.2526 -54.7567 -54.7564 -54.7550 -54.7547 -54.7423 -54.7420 -54.7397 -54.7394 -7.5968 -7.5965 -7.2208 -7.2124 -2.2214 -2.1745 -2.1562 -2.1265 -2.0929 -2.0821 -1.8695 -1.6626 -0.6504 -0.6424 -0.4804 -0.4321 -0.2767 -0.2661 -0.2589 -0.2213 -0.0516 -0.0491 0.1722 0.2802 1.0449 1.0892 4.1285 4.1985 4.3012 4.4817 5.0330 5.0566 5.9207 6.0420 6.0650 6.1110 7.7189 7.7958 k = 0.0000 0.1871 0.1480 ( 14035 PWs) bands (ev): -112.7702-112.7701-112.7699-112.7698 -73.2556 -73.2555 -73.2530 -73.2529 -54.7566 -54.7566 -54.7550 -54.7547 -54.7430 -54.7427 -54.7404 -54.7401 -7.5463 -7.5449 -7.2753 -7.2681 -2.2012 -2.1697 -2.1334 -2.1194 -2.0978 -2.0934 -1.9469 -1.7792 -0.6342 -0.6296 -0.4948 -0.4670 -0.2878 -0.2436 -0.2380 -0.2173 -0.1529 -0.0990 -0.0269 0.0388 1.7268 1.7321 3.6880 3.7166 4.3582 4.5744 5.1518 5.1704 5.6092 5.6790 5.8869 5.9167 8.3005 8.3707 k = 0.0000 0.1871-0.2960 ( 14054 PWs) bands (ev): -112.7701-112.7700-112.7697-112.7696 -73.2544 -73.2541 -73.2517 -73.2516 -54.7554 -54.7550 -54.7537 -54.7534 -54.7414 -54.7409 -54.7387 -54.7384 -7.4111 -7.4067 -7.4012 -7.3971 -2.1400 -2.1359 -2.1323 -2.1280 -2.0529 -2.0428 -1.9667 -1.9575 -0.5577 -0.5532 -0.5496 -0.5449 -0.2680 -0.2589 -0.2051 -0.1928 -0.1238 -0.1154 -0.0943 -0.0849 2.7569 2.8044 2.8592 2.9092 4.9101 4.9448 5.1339 5.1623 5.5303 5.5512 5.5595 5.5833 8.9414 8.9775 k = 0.0000 0.3742 0.0000 ( 14041 PWs) bands (ev): -112.7694-112.7693-112.7691-112.7690 -73.2477 -73.2475 -73.2450 -73.2449 -54.7513 -54.7510 -54.7498 -54.7497 -54.7294 -54.7291 -54.7265 -54.7262 -7.3387 -7.3370 -7.0970 -7.0867 -2.1549 -2.0970 -2.0044 -1.9186 -1.9046 -1.8751 -1.8194 -1.5237 -0.5084 -0.4812 -0.3327 -0.2594 -0.1595 -0.1450 -0.1130 -0.0406 0.0473 0.0514 0.2706 0.4358 1.2026 1.2655 2.7005 2.7605 3.3537 3.5595 4.5399 4.5664 5.3214 5.5438 5.6748 5.7296 8.7455 8.8049 k = 0.0000 0.3742 0.1480 ( 14031 PWs) bands (ev): -112.7696-112.7695-112.7693-112.7692 -73.2494 -73.2493 -73.2468 -73.2467 -54.7520 -54.7518 -54.7505 -54.7505 -54.7327 -54.7325 -54.7299 -54.7296 -7.3138 -7.3137 -7.1391 -7.1308 -2.1463 -2.0932 -2.0340 -1.9802 -1.9068 -1.8782 -1.8426 -1.6293 -0.4980 -0.4916 -0.3644 -0.3161 -0.1813 -0.1717 -0.1316 -0.0577 -0.0106 0.0258 0.1379 0.2544 1.4635 1.4878 2.4048 2.4379 3.6948 3.8933 4.6543 4.6807 5.2662 5.3390 5.4695 5.5158 8.7799 8.7849 k = 0.0000 0.3742-0.2960 ( 14026 PWs) bands (ev): -112.7692-112.7691-112.7689-112.7688 -73.2462 -73.2460 -73.2436 -73.2434 -54.7493 -54.7488 -54.7478 -54.7476 -54.7278 -54.7273 -54.7248 -54.7246 -7.2127 -7.2082 -7.2016 -7.1975 -2.0635 -2.0501 -2.0446 -2.0271 -1.8376 -1.8243 -1.7815 -1.7613 -0.4218 -0.4085 -0.4012 -0.3877 -0.1377 -0.1277 -0.0839 -0.0775 0.0475 0.0623 0.1056 0.1167 1.9910 1.9972 2.0220 2.0277 4.6311 4.6919 4.7636 4.8119 5.1130 5.1313 5.1395 5.1603 9.2043 9.2182 k = 0.0000-0.5614 0.0000 ( 14014 PWs) bands (ev): -112.7686-112.7685-112.7683-112.7682 -73.2399 -73.2397 -73.2370 -73.2368 -54.7459 -54.7456 -54.7446 -54.7444 -54.7159 -54.7156 -54.7126 -54.7122 -7.1661 -7.1653 -7.0210 -7.0202 -2.0733 -2.0688 -1.8770 -1.8764 -1.7654 -1.7616 -1.5247 -1.5052 -0.4228 -0.4174 -0.1640 -0.1557 -0.0714 -0.0707 0.0667 0.0717 0.2540 0.2786 0.3933 0.4370 1.3161 1.3208 1.9659 1.9725 3.4571 3.4659 4.3774 4.3846 5.0344 5.0418 5.5713 5.5744 9.0631 9.0681 k = 0.0000-0.5614 0.1480 ( 14028 PWs) bands (ev): -112.7690-112.7689-112.7687-112.7686 -73.2438 -73.2437 -73.2410 -73.2409 -54.7481 -54.7478 -54.7468 -54.7466 -54.7231 -54.7228 -54.7199 -54.7196 -7.1717 -7.1713 -7.0662 -7.0653 -2.0793 -2.0744 -1.9550 -1.9476 -1.7611 -1.7552 -1.5979 -1.5819 -0.4331 -0.4278 -0.2641 -0.2591 -0.0915 -0.0887 0.0316 0.0381 0.2343 0.2566 0.3527 0.3900 1.2227 1.2267 1.7001 1.7039 3.8750 3.8915 4.4852 4.4948 5.0923 5.1009 5.3298 5.3336 8.8482 8.8511 k = 0.0000-0.5614-0.2960 ( 14024 PWs) bands (ev): -112.7682-112.7681-112.7679-112.7678 -73.2375 -73.2373 -73.2346 -73.2344 -54.7426 -54.7422 -54.7414 -54.7410 -54.7133 -54.7129 -54.7098 -54.7096 -7.0819 -7.0817 -7.0756 -7.0752 -1.9952 -1.9909 -1.9786 -1.9740 -1.6460 -1.6395 -1.6270 -1.6214 -0.3349 -0.3300 -0.3202 -0.3156 0.0124 0.0165 0.0216 0.0237 0.3477 0.3542 0.3651 0.3696 1.4357 1.4371 1.4434 1.4446 4.7648 4.7795 4.7988 4.8159 5.0041 5.0167 5.0210 5.0355 9.0461 9.0478 k = 0.1620 0.2807 0.0000 ( 14007 PWs) bands (ev): -112.7698-112.7697-112.7695-112.7694 -73.2513 -73.2511 -73.2487 -73.2486 -54.7540 -54.7537 -54.7525 -54.7520 -54.7351 -54.7349 -54.7328 -54.7327 -7.4162 -7.4151 -7.1361 -7.1250 -2.1813 -2.1053 -2.0532 -2.0123 -1.9592 -1.9215 -1.8833 -1.5674 -0.5365 -0.5254 -0.3503 -0.3346 -0.2531 -0.1955 -0.1350 -0.1309 0.0007 0.0091 0.2278 0.3675 1.1803 1.2480 3.1303 3.1769 3.5506 3.7753 4.3703 4.3999 5.4893 5.5828 5.6278 5.7254 8.7266 8.8167 k = 0.1620 0.2807 0.1480 ( 14008 PWs) bands (ev): -112.7699-112.7698-112.7696-112.7695 -73.2524 -73.2523 -73.2499 -73.2498 -54.7545 -54.7543 -54.7530 -54.7525 -54.7373 -54.7372 -54.7351 -54.7349 -7.3825 -7.3817 -7.1798 -7.1709 -2.1708 -2.0986 -2.0478 -2.0293 -1.9763 -1.9639 -1.9114 -1.6756 -0.5278 -0.5221 -0.3885 -0.3561 -0.2538 -0.2147 -0.1653 -0.1485 -0.0737 -0.0378 0.0799 0.1779 1.5960 1.6091 2.7896 2.7976 3.8346 4.0665 4.4820 4.5027 5.2893 5.3563 5.4793 5.4968 8.9558 8.9622 k = 0.1620 0.2807-0.2960 ( 14042 PWs) bands (ev): -112.7697-112.7696-112.7694-112.7693 -73.2502 -73.2499 -73.2476 -73.2475 -54.7528 -54.7523 -54.7514 -54.7508 -54.7337 -54.7334 -54.7314 -54.7313 -7.2745 -7.2693 -7.2624 -7.2580 -2.0993 -2.0927 -2.0254 -2.0214 -1.9626 -1.9615 -1.8285 -1.8203 -0.4529 -0.4498 -0.4234 -0.4178 -0.2262 -0.2176 -0.1288 -0.1196 -0.0657 -0.0529 0.0598 0.0647 2.2440 2.2598 2.3124 2.3281 4.6426 4.6801 4.8135 4.8154 4.9517 4.9776 5.1263 5.1293 9.4831 9.5019 k = 0.1620 0.4678 0.0000 ( 14005 PWs) bands (ev): -112.7691-112.7690-112.7687-112.7686 -73.2442 -73.2440 -73.2416 -73.2414 -54.7479 -54.7477 -54.7465 -54.7463 -54.7239 -54.7236 -54.7218 -54.7215 -7.1910 -7.1877 -7.0553 -7.0469 -2.1020 -2.0556 -1.9281 -1.8864 -1.8701 -1.7320 -1.6828 -1.4886 -0.4275 -0.4012 -0.2390 -0.1409 -0.1202 -0.0577 -0.0127 0.0587 0.0797 0.2196 0.3387 0.5018 1.2391 1.2477 2.0584 2.0972 3.4020 3.5340 3.8196 4.0534 4.9007 5.0372 5.1353 5.1468 9.5574 9.6053 k = 0.1620 0.4678 0.1480 ( 14025 PWs) bands (ev): -112.7694-112.7693-112.7691-112.7690 -73.2472 -73.2472 -73.2447 -73.2445 -54.7499 -54.7498 -54.7484 -54.7481 -54.7293 -54.7291 -54.7273 -54.7270 -7.1892 -7.1877 -7.0901 -7.0840 -2.1072 -2.0619 -1.9665 -1.9423 -1.8710 -1.7728 -1.7108 -1.5695 -0.4246 -0.4042 -0.2960 -0.2215 -0.1537 -0.1042 -0.0469 0.0209 0.0731 0.1615 0.3057 0.4107 1.2322 1.2473 1.7955 1.8253 3.6693 3.7783 4.0829 4.3274 4.7784 4.8232 5.0804 5.1644 9.3583 9.4055 k = 0.1620 0.4678-0.2960 ( 14022 PWs) bands (ev): -112.7688-112.7688-112.7685-112.7684 -73.2427 -73.2425 -73.2402 -73.2400 -54.7462 -54.7458 -54.7448 -54.7446 -54.7221 -54.7217 -54.7199 -54.7197 -7.1154 -7.1125 -7.1042 -7.1025 -2.0422 -2.0312 -1.9562 -1.9418 -1.7958 -1.7804 -1.6367 -1.6256 -0.3451 -0.3333 -0.2989 -0.2870 -0.1047 -0.0998 0.0057 0.0161 0.1581 0.1658 0.3493 0.3548 1.4883 1.4940 1.5516 1.5559 4.1928 4.2055 4.4499 4.4610 4.8875 4.9375 5.0305 5.0682 9.4710 9.4751 k = 0.3241 0.5614 0.0000 ( 14007 PWs) bands (ev): -112.7681-112.7680-112.7678-112.7677 -73.2375 -73.2374 -73.2349 -73.2347 -54.7405 -54.7403 -54.7379 -54.7375 -54.7150 -54.7149 -54.7142 -54.7139 -7.0585 -7.0489 -7.0420 -7.0399 -2.0191 -2.0189 -1.8722 -1.8232 -1.8202 -1.7075 -1.4997 -1.4954 -0.3425 -0.3401 -0.1507 -0.0726 0.0014 0.0019 0.1165 0.1220 0.2695 0.2713 0.3537 0.4855 1.5672 1.5826 1.6166 1.6543 3.1827 3.1831 4.1711 4.4216 4.4225 4.5981 4.6991 4.7029 10.3841 10.3957 k = 0.3241 0.5614 0.1480 ( 13983 PWs) bands (ev): -112.7688-112.7687-112.7685-112.7684 -73.2428 -73.2427 -73.2402 -73.2401 -54.7451 -54.7449 -54.7424 -54.7421 -54.7234 -54.7233 -54.7224 -54.7221 -7.0866 -7.0795 -7.0730 -7.0721 -2.0456 -2.0400 -1.8867 -1.8657 -1.8647 -1.7683 -1.5636 -1.5634 -0.3442 -0.3397 -0.2074 -0.1658 -0.0780 -0.0770 0.0726 0.0762 0.2357 0.2414 0.3669 0.4484 1.3930 1.4007 1.4277 1.4648 3.3158 3.3173 4.3796 4.3836 4.5005 4.6920 4.7057 4.8304 10.0461 10.1269 k = 0.3241 0.5614-0.2960 ( 13986 PWs) bands (ev): -112.7677-112.7676-112.7674-112.7673 -73.2353 -73.2351 -73.2327 -73.2325 -54.7375 -54.7371 -54.7349 -54.7346 -54.7126 -54.7126 -54.7117 -54.7115 -7.0376 -7.0362 -7.0288 -7.0276 -1.9943 -1.9831 -1.8307 -1.8286 -1.7898 -1.7876 -1.5463 -1.5367 -0.2502 -0.2423 -0.1758 -0.1721 -0.0884 -0.0880 0.1133 0.1234 0.2964 0.2968 0.4869 0.4880 1.3625 1.3647 1.4040 1.4048 3.7607 3.7630 4.0325 4.0338 5.0887 5.0904 5.1202 5.1290 9.6684 9.6697 the Fermi energy is 6.3063 ev convergence has been achieved in 1 iterations %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine electrons (1): dexx is negative! Check that exxdiv_treatment is appropriate for the system %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine electrons (1): %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% dexx is negative! Check that exxdiv_treatment is appropriate for the system Error in routine electrons (1): Error in routine electrons (1): Error in routine electrons (1): Error in routine electrons (1): Error in routine electrons (1): dexx is negative! Check that exxdiv_treatment is appropriate for the system dexx is negative! Check that exxdiv_treatment is appropriate for the system dexx is negative! Check that exxdiv_treatment is appropriate for the system dexx is negative! Check that exxdiv_treatment is appropriate for the system %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% dexx is negative! Check that exxdiv_treatment is appropriate for the system %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... stopping ... stopping ... stopping ... stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine electrons (1): Error in routine %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine electrons (1): Error in routine electrons (1): Error in routine electrons (1): %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% dexx is negative! Check that exxdiv_treatment is appropriate for the system dexx is negative! Check that exxdiv_treatment is appropriate for the system Error in routine electrons (1): dexx is negative! Check that exxdiv_treatment is appropriate for the system %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% dexx is negative! Check that exxdiv_treatment is appropriate for the system %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine electrons (1): %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% dexx is negative! Check that exxdiv_treatment is appropriate for the system Error in routine electrons (1): dexx is negative! Check that exxdiv_treatment is appropriate for the system Error in routine electrons (1): %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% dexx is negative! Check that exxdiv_treatment is appropriate for the system %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... stopping ... Error in routine electrons (1): dexx is negative! Check that exxdiv_treatment is appropriate for the system stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine electrons (1): dexx is negative! Check that exxdiv_treatment is appropriate for the system %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine electrons (1): stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine electrons (1): dexx is negative! Check that exxdiv_treatment is appropriate for the system Error in routine electrons (1): %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% dexx is negative! Check that exxdiv_treatment is appropriate for the system Error in routine electrons (1): dexx is negative! Check that exxdiv_treatment is appropriate for the system %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% dexx is negative! Check that exxdiv_treatment is appropriate for the system %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... stopping ... stopping ... stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine electrons (1): Error in routine electrons (1): dexx is negative! Check that exxdiv_treatment is appropriate for the system Error in routine electrons (1): dexx is negative! Check that exxdiv_treatment is appropriate for the system dexx is negative! Check that exxdiv_treatment is appropriate for the system %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... stopping ... TACC: MPI job exited with code: 1 TACC: Shutdown complete. Exiting. THE_END_OF_FILE THE_END_OF_FILE THE_END_OF_FILE THE_END_OF_FILE THE_END_OF_FILE