[Wien] new optimization scheme

Dear WIEN developers, I started using the new optimization scheme that is in mixer (MSR1a). In one calculation I had lines :FSUM : Sum of forces Fx,Fy,Fz 0.0 0.0 0.0 (and it worked well) Another calculation has lines like (1): :FSUM : Sum of forces Fx,Fy,Fz 0.0

[Wien] DSTART

Tue 31 May 2011 16:35:23 vandao at urisan.tche.br: This coming the error: STOP DSTART - Error 0.000u 0.000s 0:00.00 0.0%0+0k 0+0io 0pf+0w Could someone help me Nobody can. Too small information. Best wishes Lyudmila Dobysheva

[Wien] A problem in volume otimization with sin orbit interaction

[Wien] GaAs: error SCF!!

09 Nov 2010 20:26:10 Jose Alfredo Camargo Martinez wrote: forrtl: severe (24): end-of-file during read, unit 5, file /home/sork/WIEN2k/GaASI/GaASI.in1 Check GaAs.struct, I'm almost sure it is correct. Dear Jose, It's better to send us your struct and in1 files. Best wishes Lyudmila

[Wien] LAPW2 crashed when running in parallel

01 Nov 2010 02:56:47 Wei Xie wrote: We encountered some problem when running in parallel (K-point, MPI or both)--the calculations crashed at LAPW2. Note we had no problem running it in serial. This is a TiC example running Dear Wei, Isn't the error connected with spin-polarised -

[Wien] Interstitial N-N pair in GaP supercell

Here is the correct structure file: Dear Kakha, I'd first make optimization of the cell parameters: the inserted 2 N atoms instead of P should certainly expand the lattice in one direction, and maybe reduce, maybe also expand in the two other directions. So, you'll receive different c and

[Wien] SDW calculation ?

Susanta Mohanta wrote My question is regarding the spin structure for a SDW calculation. The WIENNCM package that is developed by R Laskowski gives a possibility to make an SDW using small unit cell with the help of generalised Bloch theorem. Though, it would be interesting to compare the

[Wien] How to calculate orbital moment and HFF?

So I did a calculation without SO, then did a calculation with SO (by using initso_lapw) and LAPWDM (manually). Here is the content of my input files: Fe.inso -- WFFIL 4 1 0