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
Here is the picture
https://3.bp.blogspot.com/-nQPv4kYEP6E/WGTv3rUyu_I/B6s/XBiwlkWG7oIeG73NeliKhvwaTzqYHrlsQCEw/s640/E-V-Plot2.png
--
Mr: A.Reggad
Laboratoire de GĂ©nie Physique
Université Ibn Khaldoun - Tiaret
Adresse: BP 144 AL ATTAF AIN DEFLA
Tel: +213(0)561861963
Algerie
Dear wien users
I have done the same calculation with 2 different and equivalent methods
and they gave me different results as it's shown in the joined picture.
1- Non Spin Polarized calculation GGA using the command run_lapw
2- Spin Polarized calculation GGA using the command runsp_c_lapw
This
4 matches
Mail list logo