[Pw_forum] Hybrid Calculation

[Chemist]

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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