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 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
Thank you Prof Blaha for the fruitful information and sorry for the
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Wien mailing list
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 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
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
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
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
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