Dear Prof. Marks,
Actually we are trying to estimate the formation energy of RbPbI3 in the
orthorhombic phase and wanted to check its chemical stability.
As RbPbI3 -> RbI + PbI2, we are trying to estimate the energy for RbI and
PbI2 respectively so that we could conclude whether the process is
This is not straightforward.
The leakage is a bit large, and you can avoid it by either increasing the
RMT, doing "touch .lcore" or decreasing the energy during lstart (and/or
using a numerical value, e.g. 0.999). The second uses dstart to put the
tails from the core into the interstitial. All
After the scf calculation of PbI2 system (for both Pb and I RMT is 2.31),
it shows warning in total energy. Then I searched case.scf file and found
":NEC01: NUCLEAR AND ELECTRONIC CHARGE188.0 187.98488
:WAR : NEC01: average large charge leakage: 5.038470138648184E-003
e/atom".
If
Thank you, Prof. Marks and Prof. Gavin for pointing this out. It's now
working fine.
On Tue, Jan 14, 2020 at 11:42 AM Laurence Marks
wrote:
> You positions are wrong -- just look at them! You have PbI6 with
> overlapping atoms because you have 0. for instance, and need
> 0..
>
>
You positions are wrong -- just look at them! You have PbI6 with
overlapping atoms because you have 0. for instance, and need
0..
_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
Yes, the SELECT error can be due to a bad struct file:
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg04617.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10860.html
You are correct to post the struct file as the problem is likely do to it.
I see
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