[CP2K-user] [CP2K:15402] how to calculate the iron

[Krack Matthias (PSI)]

Hi

Check this discussion<https://groups.google.com/g/cp2k/c/yiWz3DmrnAE> from yesterday.

Matthias

Von: cp... at googlegroups.com <cp... at googlegroups.com> Im Auftrag von Cheng Qian
Gesendet: Montag, 17. Mai 2021 17:12
An: cp2k <cp... at googlegroups.com>
Betreff: [CP2K:15402] how to calculate the iron

Hello,
  I have some problems when I use cp2k to optimize the bcc iron lattice. The lattice I got is the 2.648 A，which is quite different with 2.866A obtain by VASP。 I do not know whether I do the right calculation.  Here I submit my input and output files. Thank you and looking for your kindly reply.
--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp... at googlegroups.com<mailto:cp... at googlegroups.com>.
To view this discussion on this discussion<https://groups.google.com/g/cp2k/c/yiWz3DmrnAE> web visit https://groups.google.com/d/msgid/cp2k/4c8b6c57-984a-446f-9546-f9dcd2e0de44n%40googlegroups.com<https://groups.google.com/d/msgid/cp2k/4c8b6c57-984a-446f-9546-f9dcd2e0de44n%40googlegroups.com?utm_medium=email&utm_source=footer>.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210517/9e3a2926/attachment.htm>