Re: [Wien] linearization!

okay thanks.  ** Nacir GUECHI Docteur en Physique du solide.Enseignant-Chercheur à l'université du Dr. Yahia FARES de Médéa,  Algeria (www.univ-media.dz).Laboratoire d'études des surfaces et interfaces des matériaux solides (L.E.S.I.M.S),

Re: [Wien] linearization!

As I said, I suggest NOT using those switches during optimisation. Don't, period. On Apr 2, 2016 14:28, "Nacir GUECHI" wrote: > thanks for reply. > i use the package mini; i want know how the file .in1 changes when we > added the two switches "-in1new N -in1orig" in the case

Re: [Wien] linearization!

thanks for reply. i use the package mini; i want know how the file .in1 changes when we added the two switches "-in1new N -in1orig" in the case of optimization+relaxation processes for 05 volumes. furthermore, i thought to use only -in1new N switch after that i changed the energy increment for

Re: [Wien] linearization!

I suggest NOT using -in1new with MSR1a. On Apr 2, 2016 06:01, "Nacir GUECHI" wrote: > Dear wien users. > is the switch "-in1new 3 -in1orig" sufficient to do > optimization+relaxation? > or, we use only the switch -in1new3; and after 3 cycles we change > the energy increment

[Wien] linearization!

Dear wien users.is the switch "-in1new 3 -in1orig" sufficient to do optimization+relaxation?or, we use only the switch -in1new3; and after 3 cycles we change the energy increment from its value 0.000 to 0.001 for semi-core states? with best regards.

[Wien] linearization energy

Sir/Madam, I'm trying to studying band folding (or unfolding) using WIEN2k_13. I started with Tl in simple cubic structure (one Tl per unit). Then, I doubled the size of the unit by adopting a fcc structure with two Tls in a primitive cell labelled as Tl1 and Tl2 in Tl.struct file. Structure file

[Wien] Linearization energy

How to calculate linearization energy of a compound or alloy using the FPLAPW method in the Wien2k code -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110721/46db7551/attachment.htm

[Wien] Linearization of Low-lying s-state

Dear All, I am performing calculations on slabs of the material LiFePO4 using GGA+U in the latest Wien2k release. To perform min_lapw internal parameter optimisation I reduce the RMT's and use R=1.06 for Phosphorus. This results in a need to reduce the default for energy separation of core

[Wien] Linearization of Low-lying s-state

The below -12.2 comes from what you have at the bottom of case.in1, so this should not be an issue. I'm not sure about your low lying states, normally a WARNING is just that. However, I do wonder why you reduced the P so much and not the O instead. You may also be going a bit too far with this,

[Wien] Linearization of Low-lying s-state

As mentioned by L.Marks, the choice of RMTs might be non-trivial and I also doubt that P with 1.06 bohr ?? is a good choice, but smaller O, bigger P might be better. Somehow ? you got the P-2s states into your in1 file. It is usually that the energies from lstart are 1-2 Ry lower than what you