[Wien] Minor bug in sumpara_vresp, Wien2k 19.1

In x_lapw for sumpara_vresp unit 8 is not defined, which leads to SCFFN in dmatSCF.f being undefined for some compilation options (and might crash in others). Either: a) edit x_lapw to include unit 8, e.g. 8,'$file.scfdm_vresp$updn','unknown','formatted',0 b) edit sumpara.f to have dma

Re: [Wien] error in elastic calculation

Dear wien2k developers and users I am not sure whether there is another forum or place to send my previous question regarding elastic property module comes with wien2k module. I really appreciate if someone can reply to my previous post regarding the issue in running rhomb.job etc. Thank yo

Re: [Wien] How to fit the E(M) results using the FSM procedure ?

Thanks Pr Blaha for your answer and now I have another question Is there a possibility to do one calculation for many values of M using FSM procedure as in case of the volume optimization ? Best regards -- Dr. Abderrahmane Reggad Engineering Physics Laboratory Faculty of Material Sciences, Ibn

Re: [Wien] How to fit the E(M) results using the FSM procedure ?

A first guess would be a polynomial fit of higher order. x eosfit6 could in principle do a fit of e(V,M), but by default it does it only with a harmonic approximation which usually will not be enough for FSM results, but you need to go to 3rd, 4th or higher order. Also gnuplot can do 2D fits

[Wien] How to fit the E(M) results using the FSM procedure ?

Hello wien users To study the magnetic phase transitions and the different magnetic phases we use the FSM procedure. My question is to which equation do we fit the results E(M) obtained by this procedure and how to plot the energy surface in the M-V space? Best regards -- Dr. Abderrahmane Regg

Re: [Wien] About EFG

:EFG, definitely. That is the physical property. The :VZZ label gives a quantity that is only part of the mathematical construction that leads to :EFG. Stefaan From: Wien On Behalf Of Ashwani Kumar Sent: Friday, November 15, 2019 12:19 PM To: wien Subject: Re: [Wien] About EFG Thank you Dr.

Re: [Wien] About EFG

Thank you Dr. Cottenier for the reply. i request you to further enlighten my understanding. I work in TDPAC Spectroscopy which gives HFI parameter from where EFG can be obtained. Now this EFG is given as : (4I*(2I-1)h-bar)*Wq/(eQ) =Vzz. Should i look for the EFG from ":EFG " label or from ":Vzz" la