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

[Fabrizio Ferrari]

You can try the libxc version too, but then you have to put the complete
names of the functionals you want in the 'input_dft' string. You should
check for the various beef functionals available in the libxc list here:
https://www.tddft.org/programs/libxc/functionals/
and then type the ones you want in the input_dft string. They should be
available in v4.3.4 too.
Cheers

On Mon, Jun 29, 2020 at 11:48 AM Jibiao Li <jibiaoli at foxmail.com> wrote:

> Hi, All
> Isn't the BEEF functional included in LIBXC 4.3.4? Does the errors suggest
> that it may not be included in LIBXC 4.3.4?
> Best
> Jibiao Li
>
>
> ------------------ Original ------------------
> *From:* "Fabrizio Ferrari"<ferrariruffino.fz at gmail.com>;
> *Date:* Mon, Jun 29, 2020 05:37 PM
> *To:* "Quantum ESPRESSO users Forum"<users at lists.quantum-espresso.org>;
> *Subject:* Re: [QE-users] Unrecognized dft when specifying BEEF-vdW
> functional
>
> 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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