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

Re: [Wien] please help about error in lapwdm in GGA+U approach‏

As posted previously, probably nobody can help you with the information that you have provided [ http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14046.html ]. Error in LAPW2DM is usually because the calculation fails the spin orbit determinant (so-det) check [

[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.

Re: [Wien] Need your help

Resp Gavin abin Thanks a lot sir. Regards Sikander On 2 Apr 2016 05:49, "Gavin Abo" wrote: > Clicked on the Google Preview button at > > http://store.elsevier.com/Nonlinear-Optics/Robert-Boyd/isbn-9780123694706/ > > In the preview for the book titled "Nonlinear Optics, 3rd

Re: [Wien] Relaxation

As described in the optimization notes [ http://www.wien2k.at/reg_user/textbooks/Optimization-Notes.pdf ], the loop of new scf-cycles continues until convergence is reached. WIEN2k outputs timing information [ http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12480.html ,

[Wien] please help about error in lapwdm in GGA+U approach‏

Hi dear wien users When I run my calculations in GGA+U approach, I contact to a problem in first sycle of my run: error in lapwdm my calculations are in presence of spin orbit interaction and my case is Np0.03Sc0.97PdBi. I send this email for the second time, please help and guide me to solve this

Re: [Wien] Non-commercial Intel fortran

Yeah, the MKL (Math Kernel Library) is currently offered by Intel as a free tool to Academic Researchers but not the Fortran (ifort) and C (icc) compilers. When you downloaded the free 30 day trial, you probably saw for example that the Composer Edition of Linux Fortran (ifort + MKL) on the