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

[Jibiao Li]

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 foxmail.com, jibiao.li at hotmail.com
Homepage: https://www.researchgate.net/profile/Jibiao_Li
 

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