Thanks so much Dr Lorenzo.
The code is working fine with my ibrav conserved.
I appreciate your time and effort.
Kind regards,
Isaiah
On Thu, Nov 29, 2018 at 2:00 PM Lorenzo Paulatto wrote:
> > Okay, thanks for your mail.
> > I tried to check and recompile again and getting this error
Dear Dan
If I remember well, the rrkj ultrasoft pseudization is built on a
preliminary norm-conserving pseudization, which can be rrkj (tm=false)
or troullier-martins (tm=true). The pp type is enforced by
pseudotype=2 (NC) or pseudotype=3 (US or PAW)
HTH
Giuseppe
Dan Gil ha scritto:
Dear M. Inukai,
I would like to add a small note to the very comprehensive response of
Iurii and Oscar regarding the "pseudo_hermitian" option:
In my experience if the code fails with this option set to .TRUE. it
might mean that there are some problems with your system or parameters (
Dear M. Inukai,
1. num_eign = number of eigenstates (excitations) which will be
computed. This parameter must be chosen based on how large energy range
for the spectrum the user is interested in. The bigger the energy range,
the larger num_eign is. A priori it is not possible to guess this
