-- Forwarded message -
From: shamik chakrabarti
Date: Fri, 22 Apr 2022 at 15:18
Subject: Ghost band error
To: A Mailing list for WIEN2k users
Dear Wien2k users,
I have tried to optimize an Al doped structure
with GGA. In the second iteration it complai
-- Forwarded message -
From: shamik chakrabarti
Date: Sat, 25 Jan 2020 at 14:33
Subject: Ghost band error appeared after adding U to Sn for SnO2
To: A Mailing list for WIEN2k users
Dear Wien2k users,
We have successfully completed the simulation of
SnS2
Thanks Gavin. Its working now :)
On Fri, Dec 30, 2016 at 6:37 PM, Gavin Abo wrote:
> I didn't look too much into it, but it looks like your atomic positions in
> are in origin 1 setting:
>
> Ti 0 0 0
> O 0 0 0.20806
>
> I believe WIEN2k needs you to give them in the origin 2 setting [
> http://z
Dear wien2k users,
So far I have seen many papers for structural
parameters of *anatase* TiO2, but all are giving the same error as
described in earlier mail. In this regard, can anybody send the proper
structural parameters for *anatase TiO2*.
Looking forward to positive
Your struct file is wrong. The RMTs are much too small.
Ang -- Bohr ???
On 12/29/2016 01:39 PM, shamik chakrabarti wrote:
-- Forwarded message --
From: *shamik chakrabarti* mailto:shamik...@gmail.com>>
Date: Wed, Jul 27, 2016 at 8:01 PM
Subject: Ghost band error in volume optim
-- Forwarded message --
From: shamik chakrabarti
Date: Wed, Jul 27, 2016 at 8:01 PM
Subject: Ghost band error in volume optimization of TiO2
To: A Mailing list for WIEN2k users
Dear wien2k users,
I have tried to optimize the volume of TiO2
(anatase) by st
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