I am not that expert in hybrid density functional theory. But looking into your input seems like you have large cut-off. First start with some simple assumptions. Just follow the example in QE libraray. Make sure it works. Also you need lot of memory. Hope it helps. Manu (University of Waterloo)
On Dec 28, 2017 1:39 PM, "Chemist" <[email protected]> wrote: Hello, I am attempting to run a hybrid scf calculation on a Pb doped V-oxide structure, and I have two questions. 1) In general, does my input file for such a calculation look correct? (input = below) 2) When running this calculation, I notice that my code crashes with the error "dexx is negative!". After doing some searching through the archives, The advice suggests to try different exxdiv_treatments - but this gives me a host of new problems, such as knowing which ecutvcut to use (and why), etc. I am hoping that someone with expertise can help steer me in the correct direction. My input is below. The value for ecut was found by doing a convergence study at the gamma point. Thank you for your time, Best, Brendan Smith State University of New York at Buffalo, Ph.D Student, 2nd Year &CONTROL calculation = 'scf', nstep = 50, pseudo_dir = '/projects/academic/alexeyak/brendan/PSEDUO/norm_ conserving/non_rel/', outdir = './', prefix = 'x', disk_io = 'low', / &SYSTEM ibrav = 0, nat = 46, ntyp = 3, nspin = 1, nbnd = 235, ecutwfc = 90, ecutrho = 720, occupations = 'smearing', smearing = 'gaussian', degauss = 0.005, nosym = .true., input_dft = 'PBE0' / &ELECTRONS electron_maxstep = 300, conv_thr = 1.D-7, mixing_beta = 0.35, / ATOMIC_SPECIES Pb 207.2 Pb.pbe-mt_fhi.UPF V 50.9415 V.pbe-mt_fhi.UPF O 15.9994 O.pbe-mt_fhi.UPF K_POINTS automatic 1 1 1 0 0 0 CELL_PARAMETERS angstrom 15.4779996872 0.0000000000 0.0000000000 0.0000000000 3.6440000534 0.0000000000 -3.3441298425 0.0000000000 9.5546809225 ATOMIC_POSITIONS angstrom Pb -1.252373291 0.000000000 3.769703925 Pb 13.386243452 0.000000000 5.784976998 Pb 6.486626236 1.822000027 3.769703925 Pb 5.647243147 1.822000027 5.784976998 V 4.861534709 0.000000000 0.938269674 V 7.272335672 0.000000000 8.616411034 V 12.600534091 1.822000027 0.938269674 V -0.466664633 1.822000027 8.616411034 V 1.427260535 0.000000000 1.105476574 V 10.706608873 0.000000000 8.449204278 V 9.166260840 1.822000027 1.105476574 V 2.967609491 1.822000027 8.449204278 V 3.038442017 0.000000000 3.899265370 V 9.095428288 0.000000000 5.655415552 V 10.777441400 1.822000027 3.899265370 V 1.356427984 1.822000027 5.655415552 O 0.000000000 0.000000000 0.000000000 O 7.738999844 1.822000027 0.000000000 O 12.419713211 0.000000000 0.481555919 O -0.285843304 0.000000000 9.073124825 O 4.680713367 1.822000027 0.481555919 O 7.453156540 1.822000027 9.073124825 O 9.548904122 0.000000000 0.741443261 O 2.584965723 0.000000000 8.813237661 O 1.809904278 1.822000027 0.741443261 O 10.323965566 1.822000027 8.813237661 O 6.011811013 0.000000000 2.064766617 O 6.122059193 0.000000000 7.489914590 O 13.750810395 1.822000027 2.064766617 O -1.616941112 1.822000027 7.489914590 O 3.327103622 0.000000000 2.120183708 O 8.806766173 0.000000000 7.434497357 O 11.066103466 1.822000027 2.120183708 O 1.067766329 1.822000027 7.434497357 O 0.784110151 0.000000000 2.606516942 O 11.349759479 0.000000000 6.948164266 O 8.523110110 1.822000027 2.606516942 O 3.610759635 1.822000027 6.948164266 O 10.287975715 0.000000000 4.055961942 O 1.845894129 0.000000000 5.498718980 O 2.548975872 1.822000027 4.055961942 O 9.584893973 1.822000027 5.498718980 O 4.533116432 0.000000000 4.489744680 O 7.600753412 0.000000000 5.064936242 O 12.272116276 1.822000027 4.489744680 O -0.138246431 1.822000027 5.064936242 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
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