[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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