[Pw_forum] pw 5.1.1 odd results in vc-relax

Carlo Nervi carlo.nervi at unito.it
Mon Feb 9 17:24:50 CET 2015

Dear Giuseppe,
thanks for the reply.
Yes, I kept the xdm and removed lspinorb.
I do have small problems of visualization because the web-based J-ICE
visualizer is not working any more with 5.1.1, however, Yes, the 50/400 Ry
converged to the final volume cell of 1686 (a.u.)^3 (experimental 1835).
The xdm + pbesol seems to overestimate the attractive forces, while pbesol
underestimate them.

2015-02-09 15:18 GMT+01:00 Giuseppe Mattioli <giuseppe.mattioli at ism.cnr.it>:

> > nervi at chpc111 $ awk '/unit-cell/' ULOKUB_ecut50
> Is it 50/400 Ry? Is it a converged value?
> >      unit-cell volume          =    1685.3884 (a.u.)^3
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