be
> greater than the number of dummy arguments. [XCLIB_SET_DFT_IDS]
> dft_defined = xclib_set_dft_IDs(1,4,13,0,1,0,0)
> -^
> dft_mod.f90(189): error #6784: The number of actual arguments cannot be
> greater than the number of dummy arguments. [XCLIB_SET_DFT
^
> dft_mod.f90(186): error #6784: The number of actual arguments cannot be
> greater than the number of dummy arguments. [XCLIB_SET_DFT_IDS]
>dft_defined = xclib_set_dft_IDs(1,4,13,0,1,0,0)
> ---------^
> dft_mod.f90(189): error #6784: The number of actual argumen
Dear Dr. Lorenzo Paulatto,
I followed your instruction, and add the lines below into dft_mod.f90
! Special case
b86b-vdw1
CASE( 'B86B-vdW1' )
dft_defined =
xclib_set_dft_IDs(1
Thank you so much for your kind reply. Many thanks
-- Original --
From:
"Quantum ESPRESSO users Forum"
To: "Quantum ESPRESSO users Forum";
> Subject: Re: [QE-users] unrecognized dft in phonon calculations
>
>
> Hello,
> up to now not all the possible combinations of single dft terms are allowed
> for nonscf calculations, but only the ones identified by the 'short names'.
&
Dear Fabrizio,
During my calculations, I found that only this combination gives acceptable
description about the system. This means this conbination must be used if we
expect useful outcomes. Please tell me is there any other way to continue my
calculations?
Best
Jibiao Li
--
Hello,
up to now not all the possible combinations of single dft terms are allowed
for nonscf calculations, but only the ones identified by the 'short names'.
They are listed in the comment block in Modules/funct.f90. This might
change in the near future.
Cheers,
Fabrizio
On Wed, Jun 30, 2021 at 2
Dear All,
I try to calculate phonon at gamma with input_dft='sla+pw+b88x+vdw1'. The scf
calculation goes smoothly, but an error appeared in the phonon calculation.
Below is the error message:
%
task # 28
from set_
