[QE-users] Error from calculations with NCPP+SCAN

[Jibiao Li]

Dear All,


I am performing NEB calculations with NCPP+SCAN. I have installed libxc v.5.0 on my computer and specified the library path in the .bashrc file (export LD_LIBRARY_PATH=/home/yons/codes/libxc-5.0.0/lib:$LD_LIBRARY_PATH
). However, the neb calculations still complain about libxc with the error below:


 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     task #        26
     from SCAN meta-GGA : error #         1

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     task #        45
     from SCAN meta-GGA : error #         1
     need LibXC v.3.0.1 or later
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%



Please help me resolve this error. Thank you so much!



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/yons/pseudo/HGH',
/
&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 = 'scan',
/
&ELECTRONS
            electron_maxstep = 199,
                 mixing_beta = 0.2D0 ,
             diagonalization = 'david' ,
/
ATOMIC_SPECIES
    O   15.999  O.pbe-hgh.UPF 
    H   1.0079  H.pbe-hgh.UPF
   Pd   106.40  Pd.pbe-sp-hgh.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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