Thank you Prof Blaha for the fruitful information and sorry for the
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Wien mailing list
Increase the k-mesh (for the final low-symmetry struct file) to a very
good one AND TEST the convergence. of your results.
I can generate the P1 structure for the system, but how to get the
low-symmetry structure which is valid for all direction (001, 100, 010,
Is there any specific way of
Dear R. Chouhan,
there is one point missing in your discussion with Peter and Xavier: the
GGA+U method can lead to different selfconsistent solutions depending on
the starting population matrix for the Nd f-states. One recent example
showing that automatically created population matrix can lead
On 11/06/2016 06:54 PM, Abderrahmane Reggad wrote:
I think there is a misunderstanding
1/ The problem lies in the expert mode of the graphical interface w2web.
I think I have always to use the instgen -ask script before doing the
initialization within the expert mode even for a non
Hi.u can use Xcrysden to select any plane for plotting its electron density.
Dr. Physique de la matière solide.Enseignant-Chercheur à l'université du Dr.
Yahia FARES de Médéa, Algeria (www.univ-media.dz).Laboratoire
Dear Wien2k community,
On page 51 of the User Guide (Wien2k 14.2) one can read the following
sequence of commands corresponding to " run_lapw -hf " for the
non-spin-polarized and real case:
x lapw0 -grr (semilocal exchange)
x lapw0 (semilocal exchange-correlation)
x lapw1 (semilocal
Dear Prof. Tran,
Thank you for your attention !
So, the sequence is the same for the complex and real cases with
non-spin-polarized systems. Am I right ?
All the best,
2016-11-07 14:50 GMT-02:00 :
> It is not necessary to include -c
It is not necessary to include -c since the x script detects
automatically if the calculation is complex.
On Monday 2016-11-07 17:28, Luis Ogando wrote:
Date: Mon, 7 Nov 2016 17:28:50
From: Luis Ogando
Reply-To: A Mailing list for WIEN2k users
Dear Wien2k user,
I am facing trouble to plot electron density of orthorhombic structure. I
can easily plot electron density for cubic structure having following
0 0 0 1
0 1 0 1
1 0 1 1
3 2 3
Any one suggest me the planes for orthorhombic structure,
Dr. G. Murtaza
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