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

[Jibiao Li]

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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