[Pw_forum] vc-relax

ade wale adewaleakeem12 at gmail.com
Thu Jan 11 08:41:46 CET 2018


*Dear all,
**I'm trying to perform a "vc-relax" calculation using the smearing*

*method with QE v 6.2.
**The calculation stops running after iteration at forces acting on atoms*

*(atom 54 out of 60 atoms).*

*I have tried with both mv and gauss smearing, but I have the
**same issue.
**Please find attached, the input and output of my work.
*

*Thanks in advance!
*

* Regards,*

*Akeem Adekunle Adewale*

*PhD Candidate*

*Universiti Malaysia Perlis*
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