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

[Fabrizio Ferrari]

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 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>*
>> _______________________________________________
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
>> users mailing list users at lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20200622/f7edc8a7/attachment.html>