Re: [Wien] Generating struct from space group and coordinates

The Cr (0, 0, 0.3302) and Ge (0, 0, 0.059) in R-3: h of both posts are the same.  So, it should be easy to see that. In the struct file created by StructGen, you can also see that the Te positions (which are in the R-3: r setting in the struct file) are the same: ATOM  -1: X=0.0887

Re: [Wien] HDLO and LVNS

Thank you, but I think that the usersguide should have a minimal explanation, for example, the two lines that you wrote. De: Wien en nombre de Gavin Abo Enviado: domingo, 12 de noviembre de 2017

Re: [Wien] Generating struct from space group and coordinates

I find different data, I do not know if they are equivalent: Title Crystallographic, magnetic and electronic structures of a new layered ferromagnetic compound Cr2 Ge2 Te6 Author(s) Carteaux, V.;Brunet, D.;Ouvrard, G.;Andre, G. Reference Journal of Physics: Condensed Matter

[Wien] O2 molecule continue (rmt issue)

Dear Prof. Alay/Peter/Marks/Stefaan or any expert user As you know molecule calculations take much time (I received your reply to my previous query) and as suggested by you all these molecules need some good HPC facility that I do not have. Therefore, to avoid the multiple heavy repetitive

Re: [Wien] HDLO and LVNS

I believe HD stands for high derivative.  See where it says high derivative LO (HDLO) in the Computer Physics Communications Vol. 220 p. 230 (2017) article: https://doi.org/10.1016/j.cpc.2017.07.008 On 11/12/2017 8:22 AM, delamora wrote: Dear Peter Blaha, In the 17.1 version the HDLO and

Re: [Wien] Generating struct from space group and coordinates

I did this rather quickly. So you will have to double check if it looks correct or not. It looks like both your lattice parameters and atomic positions are in the R-3 hexagonal setting.  So enter in SETSTRU [ http://www.cryst.ehu.es/cryst/setstru.html ]: # Comments start with # # Space

[Wien] HDLO and LVNS

Dear Peter Blaha, In the 17.1 version the HDLO and LVNS appear; atom 1 has a large sphere , consider setting HDLOs and/or larger LVNS I searched in the usersguide and I did not find much information; For LVNS there is no explanation, all I found is in 5.1.3; -lvns L -> in batch

[Wien] Warning during NMR Calculations

Dear WIEN2k Users, During NMR calculations, I found Warning when I run x_nmr_lapw-mode in1 for creating the case.outputnmr_in1 file. :WARNING ATOM= 80 L= 0 HIGH OVERLAP between radial functions 0.97 setting new lo energy: 0.30 Please suggest me to get rid of this warning. Thanks and

Re: [Wien] new SG, increased k-points and simultaneous calculations in elastic package (results do not match)

I took Rkmax9.5, k-points 2000 with optimised lattice parameters and now I am in agreement with the tutorial results (provided with wien2k). Thanks and regards Fatima! On Sun, Nov 12, 2017 at 3:04 AM, fatima DFT wrote: > Hello , > > Server is not allowing may to send