[QE-users] Unrecognized dft when specifying BEEF-vdW functional
Fabrizio Ferrari
ferrariruffino.fz at gmail.com
Mon Jun 29 13:36:01 CEST 2020
Yes I was writing to you privately because I forgot to tell you that the
libxc implementation works in v6.5, while in v6.4.1 it is much more limited
and it doesn't get beef functionals for sure (as many others). So besides
what I told you, you should also use QE v6.5 to employ beef functionals.
Best,
Fabrizio
On Mon, Jun 29, 2020 at 1:31 PM Jibiao Li <jibiaoli at foxmail.com> wrote:
> Hi, Fabrizio,
>
> Thank you for the kind reply. I specified input_dft ='GGA_XC_BEEFVDW', but
> the error remains: unrecognized dft
>
> Did I do something wrong with the input ?
>
> Regards
>
> Jibiao Li
>
> ------------------ Original ------------------
> *From:* "Fabrizio Ferrari"<ferrariruffino.fz at gmail.com>;
> *Date:* Mon, Jun 29, 2020 07:25 PM
> *To:* "Quantum ESPRESSO users Forum"<users at lists.quantum-espresso.org>;
> *Subject:* Re: [QE-users] Unrecognized dft when specifying BEEF-vdW
> functional
>
> With 'complete name' I mean the full name written in bold type in that
> list. So, if you want the GGA_XC_BEEFVDW one, you should type:
> input_dft='GGA_XC_BEEFVDW'.
> In case of more than one functional you just type the names separated by
> white spaces.
> In this way QE should recognize the functional
> Hope it helps
>
> On Mon, Jun 29, 2020 at 12:51 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
>
> _______________________________________________
> 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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