[QE-users] SCF Calculation with PBE0 Exchange-Correlation Functional

[Aritri Roy]

Hello everyone,
I hope this email finds you well. I am currently in the process of
conducting SCF calculations utilizing the PBE0 exchange-correlation
functional. In my study, I am investigating a system composed of 44
particles exhibiting hexagonal symmetry. Due to this specific symmetry, I
have opted for the "vcut_ws" exxdiv_treatment method.

However, I have encountered an issue during the run. The calculation
terminates prematurely, accompanied by the following error message:
"non-orthorombic case untested".

I have included the entirety of my input below. I would greatly appreciate
any insights or suggestions you might have regarding the potential source
of this error. Your expertise will be invaluable in helping me identify and
rectify the issue.

Thank you in advance for your assistance.
#####################################################
&CONTROL
  calculation = 'scf'
  etot_conv_thr =   4.8000000000d-06
  forc_conv_thr =   1.0000000000d-05
  outdir = './hapout50/'
  pseudo_dir =
'/home/ikharagpur/Desktop/Aritri/benchmark_pots/HAP/ONVC_PBE_bulkdone'
  tprnfor = .true.
  tstress = .true.
  verbosity = 'high'
/
&SYSTEM
  degauss =   7.3498618000d-03
  ecutrho =   5.0000000000d+02
  ecutwfc =   5.00000000000d+01
  ibrav = 0
  nat = 44
  nosym = .false.
  ntyp = 4
  occupations = 'smearing'
  smearing = 'cold'
  input_dft = 'pbe0'
  nbnd = 210
exxdiv_treatment = "vcut_ws"
ecutvcut=0.7
x_gamma_extrapolation=.false.
/
&ELECTRONS
 electron_maxstep = 1000

   conv_thr = 1.0d-10

   mixing_beta = 0.4

/
&IONS
    ion_dynamics = "bfgs"
/
&CELL
/
ATOMIC_SPECIES
P      30.97376  P.upf
O      15.99940  O.upf
H       1.00794  H.upf
Ca     40.07800  Ca.upf

ATOMIC_POSITIONS crystal
Ca            0.6666670000        0.3333330000        0.0019350424
Ca            0.3333330000        0.6666670000        0.9995044225
Ca            0.3333330000        0.6666670000        0.5019350424
Ca            0.6666670000        0.3333330000        0.4995044225
Ca            0.9954023098        0.2476288171        0.2510518008
Ca            0.0045976902        0.7523711829        0.7510518008
Ca            0.7523711829        0.7477734927        0.2510518008
Ca            0.2476288171        0.2522265073        0.7510518008
Ca            0.2522265073        0.0045976902        0.2510518008
Ca            0.7477734927        0.9954023098        0.7510518008
P             0.3679452662        0.3985237628        0.2523787739
P             0.6320547338        0.6014762372        0.7523787739
P             0.6014762372        0.9694215034        0.2523787739
P             0.3985237628        0.0305784966        0.7523787739
P             0.0305784966        0.6320547338        0.2523787739
P             0.9694215034        0.3679452662        0.7523787739
O             0.4858422316        0.3282640682        0.2540512927
O             0.5141577684        0.6717359318        0.7540512927
O             0.6717359318        0.1575781634        0.2540512927
O             0.3282640682        0.8424218366        0.7540512927
O             0.8424218366        0.5141577684        0.2540512927
O             0.1575781634        0.4858422316        0.7540512927
O             0.4656219373        0.5899147637        0.2464522431
O             0.5343780627        0.4100852363        0.7464522431
O             0.4100852362        0.8757071735        0.2464522431
O             0.5899147638        0.1242928265        0.7464522431
O             0.1242928266        0.5343780627        0.2464522431
O             0.8757071734        0.4656219373        0.7464522431
O             0.2528425402        0.3363199756        0.0723566300
O             0.7420101722        0.6520507847        0.9365288030
O             0.6636800247        0.9165225647        0.0723566300
O             0.3479492154        0.0899593874        0.9365288030
O             0.0834774351        0.7471574598        0.0723566300
O             0.9100406124        0.2579898279        0.9365288030
O             0.7471574598        0.6636800244        0.5723566300
O             0.2579898278        0.3479492153        0.4365288030
O             0.3363199753        0.0834774353        0.5723566300
O             0.6520507846        0.9100406126        0.4365288030
O             0.9165225649        0.2528425402        0.5723566300
O             0.0899593876        0.7420101721        0.4365288030
O            -0.0000000000       -0.0000000000        0.7898580439
O             0.0000000000        0.0000000000        0.2898580439
H             0.0000000000        0.0000000000        0.9323438608
H             0.0000000000        0.0000000000        0.4323438608
K_POINTS automatic
4 4 6 0 0 0
CELL_PARAMETERS {angstrom}
  9.416600   0.000000   0.000000
 -4.708300   8.155015   0.000000
  0.000000   0.000000   6.874500
Regards,
Aritri Roy,
Senior Research Fellow,
Advanced Technology Development Centre,
Indian Institute of Technology Kharagpur,
West Bengal-721302, India
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20230828/abe15c55/attachment.html>