[QE-users] Require help with SCF convergence
sayan chaudhuri
csayan895 at gmail.com
Mon Apr 23 13:37:38 CEST 2018
Dear QE experts,
I am trying to run the SCF code for Fe2CrSn. But it is not coverging even
after 1000 iterations.
I have tried the same with different *celldm* value. For a higher celldm it
is converging.
I have tried changing the mixing beta, but it did not help.
I am attaching my input file below. Please somebody tell me what are the
mistakes I am doing.
Thanking you in advance,
Sayan Chaudhuri
Research Scholar
IIT Indore
India
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20180423/749a7a8f/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: cr100.scf.in
Type: application/octet-stream
Size: 1020 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20180423/749a7a8f/attachment.obj>
More information about the users
mailing list