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

[Jibiao Li]

Hi, Fabrizio



I have successfully compiled libxc v4.3.4 with QE 6.4.1 by specifying the flags in DFLAGS


DFLAGS         =  -D__LIBXC -D__INTEL -D__FFTW3 -D__MPI -D__PARA
LD_LIBS        = -L/home/yons/codes/libxc-5.0.0/lib -lxcf90 -lxc



It seems that libxc v5.0.0 does not work with QE 6.5


Thanks


Jibiao Li 

------------------ Original ------------------
From: "Fabrizio Ferrari"<ferrariruffino.fz at gmail.com>;
Date: Mon, Jun 22, 2020 04:48 PM
To: "Quantum ESPRESSO users Forum"<users at lists.quantum-espresso.org>;

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



Hello,
the compatibility check of QE with the latest version v5.0.0 of libxc is still in progress. It will be set in the near future. For now I suggest you to keep using v4.3.4.
I usually link libxc in QE by adding the flags in DFLAGS, IFLAGS and LD_LIBS in the make.inc file (you can follow the comments inside) generated in the main folder after the configuration.
If the problem persists, let us know.

Best regards,


Fabrizio



On Sun, Jun 21, 2020 at 12:19 PM Kamel Demmouche <kdemmouche at gmail.com> wrote:

Dear user,


I compiled libxc 4.3.4 with q.e. 6.5 (develloper version) for metagga (scan) purpose. It works nice with ONCPP pseudopotentiel. Please see if you don't have compilation issues. 
Best wishes !


K--


Am So., 21. Juni 2020 um 04:48 Uhr schrieb Jibiao Li <jibiaoli at foxmail.com>:

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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