[QE-users] functional AM05 from LibXC

[Fabrizio Ferrari]

Hi Sergey,
if you look at the output lines:

 Exchange-correlation= GGA_X_PBE+GGA_C_PBE
                           (   0   0   3   4   0   0   0)

you see that the gga indexes are 3 and 4, while the IDs for libxc pbe are
101 and 130, so that means that the program is using the internal pbe, not
the libxc one (in the upper line it just re-write the input dft string,
that is why the libxc names still appear).
So, in your case, I would first check if libxc is properly linked. In QE6.6
there is a more detailed section in the user guide (in Doc folder) about
the configuration and compilation with the different versions of libxc, so
you can also have a look there.
Cheers,
Fabrizio

On Sun, Aug 23, 2020 at 12:32 AM Sergey Lisenkov <proffess at yandex.ru> wrote:

> Hi Fabrizio,
>
> Libxc is 4.3.4 as well. That is strange.
>
> Actually, when I substitute "am05" by "pbe",it does use LibXC version of
> PBE:
> ============
> Program PWSCF v.6.6 starts on 22Aug2020 at 10:20: 1
>
>      This program is part of the open-source Quantum ESPRESSO suite
>      for quantum simulation of materials; please cite
>          "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
>          "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
>           URL http://www.quantum-espresso.org",
>      in publications or presentations arising from this work. More details
> at
>      http://www.quantum-espresso.org/quote
>
>      Parallel version (MPI & OpenMP), running on     128 processor cores
>      Number of MPI processes:               128
>      Threads/MPI process:                     1
>
>      MPI processes distributed on     4 nodes
>      K-points division:     npool     =       4
>      R & G space division:  proc/nbgrp/npool/nimage =      32
>      Fft bands division:     nmany     =       1
>      Reading input from input.dat
> Warning: card &CELL ignored
> Warning: card / ignored
>
>      Current dimensions of program PWSCF are:
>      Max number of different atomic species (ntypx) = 10
>      Max number of k-points (npk) =  40000
>      Max angular momentum in pseudopotentials (lmaxx) =  3
>
>      IMPORTANT: XC functional enforced from input :
>      Exchange-correlation= GGA_X_PBE+GGA_C_PBE
>                            (   0   0   3   4   0   0   0)
>      Any further DFT definition will be discarded
>      Please, verify this is what you really want
>
>      Subspace diagonalization in iterative solution of the eigenvalue
> problem:
>      one sub-group per band group will be used
>      ELPA distributed-memory algorithm (size of sub-group:  5*  5 procs)
> ..........
>
>
> 23.08.2020, 00:33, "Fabrizio Ferrari" <ferrariruffino.fz at gmail.com>:
>
> Hello,
> I tried a couple of runs with your input dft and libxc4.3.4 and I did not
> face the error. Which libxc version are you using?
> The fact that it works by substituting am05 with pbe could just mean that
> the program just scans the 'pbe' word inside the string and uses the
> ordinary internal (in QE) pbe functional instead of the libxc one.
> Cheers,
> Fabrizio
>
> On Sat, Aug 22, 2020 at 10:24 PM Sergey Lisenkov <proffess at yandex.ru>
> wrote:
>
> Hello,
>
> I was under impression that if LibXC library is linked with QE, then you
> can use almost every available XC functional.
>
> I selected AM05 functional, but PW 6.6 version gives me this error:
>
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      Error in routine set_dft_from_name (1):
>      GGA_X_AM05 + GGA_C_AM05: unrecognized dft
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> Is it a wrong syntax (input_dft = 'GGA_X_AM05+GGA_X_AM05") or it is more
> to that? I don't think it is wrong, since changing AM05 by PBE in that
> string selects PBE functional from LibXC.
>
> Thanks,
>  Sergey
>
> USF
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