Yes, you should use H lattice type.
This avoids rounding problems from non-integer lattice vectors,
On 12/31/2016 02:53 PM, Dr. K. C. Bhamu wrote:
Dear Prof. Peter
During the initialisation of a functionalised hexagonal 2D structure, I
am getting the below message.
SPACE GROUP DOES
Thank you Prof Peter
It was 1-P1 sgroup.
Happy New Year !!!
Sincerely
Bhamu
On Mon, Jan 2, 2017 at 1:45 PM, Peter Blaha
wrote:
> Yes, you should use H lattice type.
>
> This avoids rounding problems from non-integer lattice vectors,
>
>
> On
I cannot reproduce the problem.
With my optic it runs smoothly and shows "normal"
kmin,kmax -12 -12 -22 12 12
22
Ypu should upgrade to wien2k_16
On 12/28/2016 11:54 AM, GOUTAM KUMAR GUPTA wrote:
I am using WIEN2k_13.
On Wed, Dec 28, 2016
Did you use the default convergence criterium (-ec 0.0001) or a better
one ? With default options these curves are the "same".
On 12/29/2016 12:10 PM, Abderrahmane Reggad wrote:
Dear wien users
I have done the same calculation with 2 different and equivalent methods
and they gave me different
Thank you Prof Blaha for your reply
I have used the default convergence criterium (-ec 0.0001) and I need to
use the values to get the same curve.
Best regards
--
Mr: A.Reggad
Laboratoire de GĂ©nie Physique
Université Ibn Khaldoun - Tiaret
Adresse: BP 144 AL ATTAF AIN DEFLA
Tel:
Here you have a 0.0001Ry difference
I get a 0.003Ry/Cr difference between Cr ferromagnetic and antiferromagnetic,
so my impression is that the difference that you are getting is not very
relevant
De: Wien en nombre de
Dear all,
I am doing a wien2wannier calculation; I have a small query regarding this.
When do we need to do shifteig?
Is it done before/after w2w step?
Please respond.
Thanks in advance.
regards,
Koyel
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Dear all,
I am doing a wien2wannier calculation; I have a small query regarding this.
When do we need to do shifteig?
Is it done before/after w2w step?
Please respond.
Thanks in advance.
regards,
Koyel
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