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

[Kamel Demmouche]

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 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>*
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