[Pw_forum] Hybrid Calculation

[Paolo Giannozzi]

Quick remarks:
1. do not set ecutrho > 4*ecutwfc for norm-conserving pseudopotentials
2. use "K_POINTS gamma" for k=0: it is faster and takes less memory
3. do not specify "nosym" unless you know what it does

Paolo

On Thu, Dec 28, 2017 at 4:31 PM, Chemist <mrbsmith58 at gmail.com> 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
>
>
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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