[QE-users] Unrecognized dft when specifying BEEF-vdW functional
Malathe Khalil
malathe.zero1 at gmail.com
Mon Jun 29 21:57:37 CEST 2020
Dear Li
Please refer to this link
https://github.com/vossjo/ase-espresso/wiki
Its has instruction of how to install it. I personally was not able to
install it using the instructions in the link.
But you might give it a try.
Try also to consult your university research computing team and let me know
if it works for you.
Cheers
Malathe
On Mon, 29 Jun 2020, 2:51 pm Jibiao Li, <jibiaoli at foxmail.com> wrote:
> Hi, Fabrizio,
>
> In the list, it shows "GGA_XC_BEEFVDW (id=286): BEEF-vdW
> exchange-correlation". So what string should I input? I had tried 'BEEF',
> 'BEEFVDW', 'BEEF_VDW', and 'BEEF-VDW', but all these cases gave me the same
> error: unrecognized dft. I don't know what should I do to resolve this
> problem. Further help is need.
>
> Best
>
>
>
> ------------------ Original ------------------
> *From:* "Fabrizio Ferrari"<ferrariruffino.fz at gmail.com>;
> *Date:* Mon, Jun 29, 2020 06:03 PM
> *To:* "Quantum ESPRESSO users Forum"<users at lists.quantum-espresso.org>;
> *Subject:* Re: [QE-users] Unrecognized dft when specifying BEEF-vdW
> functional
>
> 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>*
>>> _______________________________________________
>>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso
>>> )
>>> users mailing list users at lists.quantum-espresso.org
>>> https://lists.quantum-espresso.org/mailman/listinfo/users
>>
>> _______________________________________________
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
>> users mailing list users at lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
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