Re: [Wien] Difference between case.inst files for non spin-polarized and spin-polarized cases

Thank you Prof Blaha for the fruitful information and sorry for the misunderstanding Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Algerie ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

Re: [Wien] Query about SOC in WIEN2k

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, etc). Is there any specific way of

Re: [Wien] [SUSPICIOUS MESSAGE] Re: Query about SOC in WIEN2k

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

Re: [Wien] Difference between case.inst files for non spin-polarized and spin-polarized cases

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

Re: [Wien] problem while plotting Electron density of othorhombic structure

Hi.u can use Xcrysden to select any plane for plotting its electron density. regards  ** Nacir GUECHI Dr. Physique de la matière solide.Enseignant-Chercheur à l'université du Dr. Yahia FARES de Médéa,  Algeria (www.univ-media.dz).Laboratoire

[Wien] run_lapw -hf (complex case)

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

Re: [Wien] run_lapw -hf (complex case)

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, Luis 2016-11-07 14:50 GMT-02:00 : > It is not necessary to include -c

Re: [Wien] run_lapw -hf (complex case)

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

[Wien] problem while plotting Electron density of othorhombic structure

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 planes, 0 0 0 1 0 1 0 1 1 0 1 1 3 2 3 Any one suggest me the planes for orthorhombic structure, Regards -- Dr. G. Murtaza