[Pw_forum] Re: questions on vc-relax (Guoying Gao)

[cesards at msi.umn.edu]

Dear Gao,


You have provided little information, so I can only guess what could be
wrong.  Before submiting the question again, try this:

1) Set a small value for conv_thr, like 1.0d-8. At least 3 or 4 orders of
magnitude smaller than etot_conv_thr.

2) Check the value You set to wmass in &CELL namelist. It will depend on
the atomic masses, wmass = 0.003 is typical for a 64 atoms cell with all
atomic masses set to 20.0. Try variations within one order of magnitude.

3) Set all atomic masses to the same value for faster convergence.


Cesar.