Re: [Wien] the difference of the total energy is about 10 eV using wien16.1 and wien17.1

Hi, What about the magnetic moments of the two FM+U calculations? Are they the same or also different? FT On Wednesday 2018-04-25 18:05, Kefeng wang wrote: Date: Wed, 25 Apr 2018 18:05:28 From: Kefeng wang Reply-To: A Mailing list for WIEN2k users

[Wien] the difference of the total energy is about 10 eV using wien16.1 and wien17.1

Dear all, I am using Wien16.1 and Wien17.1 to perform the FM+U calculations for CoAs. It turns out that the difference of the total energy is about 10 eV. In both calculations, I used the same struct file as following: CoAs P LATTICE,NONEQUIV.ATOMS: 2 62 Pnma MODE OF CALC=RELA unit=ang

Re: [Wien] (no subject)

Thank you for the suggestion. I ran the program "x lapw1 -band -p" and it worked perfectly. I think there is some issue with the "x lapw1 -band". Again thank you for replying back to me. On Wed, 25 Apr 2018, 6:48 pm Md. Fhokrul Islam, wrote: > Hi, > > If a system doesn't

Re: [Wien] (no subject)

25.04.2018 17:12, Riyajul Islam wrote: The purpose of my calculations is to get the ZnS bandstucture. Electron density and DOS calculations were successful, when it comes to bandstructure I am unable to run "x lapw1 -band" and I am getting the following error message: forrtl: severe (24):

Re: [Wien] (no subject)

Hi, If a system doesn't have inversion symmetry then you need to add -c switch. Try, ' x lapw1 - c -band'. best, Fhokrul From: Wien on behalf of Riyajul Islam Sent: Wednesday, April 25, 2018 1:12

[Wien] (no subject)

Dear WIEN2K developers, I am running wien version 17.1 with operating system Centos7. The purpose of my calculations is to get the ZnS bandstucture. Electron density and DOS calculations were successful, when it comes to bandstructure I am unable to run "x lapw1 -band" and I am getting the

Re: [Wien] AFM calculations

Thanks a lot Prof. Peter. I run a test case with O2, I got a difference of about 0.04Ry. With sp calculations having the lower energy. Regards Lawal On Tuesday, April 24, 2018, 1:36:29 PM GMT+8, Peter Blaha wrote: This message is eligible for