[Pw_forum] relax structure question
yelena
yelena at ipb.ac.rs
Wed Mar 12 13:02:18 CET 2014
Hello everyone!
I have kind a silly question but I can't figure it out. So I apologize
in advance, if I'm asking stupid things.
I have structure I want to relax and then do electron-phonon
calculation. But after relaxation I get negative coordinates and that (I
think cause) some really small negative frequencies in elph files...and
that leads to NaN lambda and Tc after lambda.x I tried same coordinates
but larger q grid and same thing happens. When I remove negative signs
from coordinates manually, negative frequencies do not appear and I get
lambda and Tc and everything is ok (but of course, that's not correct
way to do it)
So is there any trick I could do to fix this problem? how not to get
minus sign for coordinates when performing relax scf?
Best regards,
Jelena Pesic,
PhD Student, Center for Solid State Physics and New Materials,
IPB Serbia
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