[CP2K-user] [CP2K:20580] Persistent SCF convergence issues for a spin-polarized Fe(II)-bearing silicate melt system

[Xu Heseri]

Dear CP2K developers and users,

  As shown in the attached input file, I am trying to perform FPMD 
simulations for a Fe(II)-bearing silicate melt containing 153 atoms. Since 
spin polarization is required, I am using the diagonalization method with 
smearing for the SCF run. However, the SCF fails to converge despite my 
attempts with various related settings. I would greatly appreciate any 
suggestions. Thank you in advance!
Sincerely,
Xu

P.S. The initial structure was generated from a FPMD simulation using the 
VASP package, where the SCF for such a system converged efficiently using 
Fermi smearing with σ=kBT.

-- 
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 cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/bb9f46e6-e572-4a9a-a799-26b6b612ee67n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20240819/e190c6a4/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: 3000K-Fe-silicate-melt.inp
Type: chemical/x-gamess-input
Size: 10570 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20240819/e190c6a4/attachment.inp>