[QE-users] Unrecognized dft when specifying BEEF-vdW functional

[Fabrizio Ferrari]

Hello,
I don't know much about BEEF functionals, but the corresponding library in
QE (LIBBEEF, which is independent from libxc) was added quite recently.
Perhaps you should try with the develop version of QE.
Hope it helps, cheers

Fabrizio

On Mon, Jun 29, 2020 at 10:33 AM Jibiao Li <jibiaoli at foxmail.com> wrote:

> Dear QE experts,
>
> I am performing calculations using QE6.4.1 with LIBXC 4.3.4. However, no
> matter how I specify input_dft in the input file, the following error
> message appears:
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      task #         2
>      from set_dft_from_name : error #         1
>      BEEF: unrecognized dft
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      task #        12
>      from set_dft_from_name : error #         1
>      BEEFVDW: unrecognized dft
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      task #        41
>      from set_dft_from_name : error #         1
>      BEEF_VDW: unrecognized dft
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      task #        18
>      from set_dft_from_name : error #         1
>      BEEF-VDW: unrecognized dft
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> Does any one know how should I specify input_dft when using BEEF-vdW
> functional?
>
> Thank you so much! I need your help
>
> BEGIN
> BEGIN_PATH_INPUT
> &PATH
>   restart_mode      = 'from_scratch',
>   string_method     = 'neb',
>   nstep_path        = 198,
>   ds                = 1.D0,
>   opt_scheme        = 'broyden',
>   first_last_opt    = .TRUE.,
>   num_of_images     = 9,
>   k_max             = 0.6D0,
>   k_min             = 0.6D0,
>   CI_scheme         = 'auto',
> /
> END_PATH_INPUT
> BEGIN_ENGINE_INPUT
> &CONTROL
>   prefix         = 'hdw',
>   outdir         = './',
>   pseudo_dir     = '/home/pc/pseudo/PAW',
> /
> &SYSTEM
>                        ibrav = 8,
>                    celldm(1) = 15.596671813,
>                    celldm(2) = 1.154699881261,
>                    celldm(3) = 2.876257,
>                          nat = 51,
>                         ntyp = 3,
>                      ecutwfc = 49 ,
>                      ecutrho = 411 ,
>                  occupations = 'smearing' ,
>                      degauss = 0.05D0 ,
>                     smearing = 'methfessel-paxton' ,
>                     vdw_corr = 'DFT-D',
>            input_dft = 'beef-vdw',
> /
> &ELECTRONS
>             electron_maxstep = 199,
>                  mixing_beta = 0.2D0 ,
>              diagonalization = 'david' ,
> /
> ATOMIC_SPECIES
>     O   15.999  O.pbe-n-kjpaw_psl.1.0.0.UPF
>     H   1.0079  H.pbe-kjpaw_psl.1.0.0.UPF
>    Pd   106.40  Pd.pbe-n-kjpaw_psl.1.0.0.UPF
> BEGIN_POSITIONS
> FIRST_IMAGE
> ATOMIC_POSITIONS angstrom
> ...
> INTERMEDIATE_IMAGE
> ATOMIC_POSITIONS angstrom
> ...
> LAST_IMAGE
> ATOMIC_POSITIONS angstrom
> ...
> END_POSITIONS
> K_POINTS automatic
>   2 2 1   0 0 0
> END_ENGINE_INPUT
> END
>
>
>
> ------------------------------
> *Dr. Jibiao Li, *
> *Department of Material Science and Engineering*
> *Yangtze Normal University*
> *Juxian Dadao 16#, Fuling, Chongqing, China*
> *Email: jibiaoli at yznu.edu.cn <jibiaoli at yznu.edu.cn>, jibiaoli at foxmail.com
> <jibiaoli at foxmail.com>, jibiao.li at hotmail.com <jibiao.li at hotmail.com>*
> *Homepage: https://www.researchgate.net/profile/Jibiao_Li
> <https://www.researchgate.net/profile/Jibiao_Li>*
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