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

Krack Matthias (PSI) matthi... at psi.ch
Mon May 17 15:26:45 UTC 2021


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


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

  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.
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