[CP2K-user] Applying electric field

RUPESH TIWARI rupesh... at gmail.com
Sat Apr 25 03:58:31 UTC 2020


Dear all,
              I am applying electric field along z-direction on a cobalt
system (non-periodic system) and want to optimise it. I have mentioned the
following section in DFT section.


&EXTERNAL_POTENTIAL
      FUNCTION (A/B)*Z
      VALUES [eV] 0.2 [angstrom] 1.0
      PARAMETERS A B
    &END EXTERNAL_POTENTIAL

Can anyone please tell me, is it right? I am also attaching the input file
for the sake of your convenience.
Rupesh Kumar Tiwari
C/o: Prof. Gopalan Rajaraman
Junior Research Fellow (CSIR)
Department of Chemistry
IIT Bombay
Mumbai- 400076
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20200425/6f6bfd90/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Co_hs_opt.inp
Type: application/octet-stream
Size: 8016 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20200425/6f6bfd90/attachment.obj>


More information about the CP2K-user mailing list