Re: [Wien] Optimization of orthorhombic and monoclinic structure.

ium=email_source=link_campaign=sig-email_content=webmail> Virus-free. www.avast.com <https://www.avast.com/sig-email?utm_medium=email_source=link_campaign=sig-email_content=webmail> <#DAB4FAD8-2DD7-40BB-A1B8-4E2AA1F9FDF2> On Mon, Sep 21, 2020 at 12:48 PM Ramsewak Kashyap wrote: >

Re: [Wien] Optimization of orthorhombic and monoclinic structure.

2. How much this parameter difference affects EFG calculation i.e. sensitivity of EGF calculation?? With regards, Ramsewak Applied Nuclear Physics Division Saha Institute of Nuclear Physics On Fri, Sep 18, 2020 at 2:37 PM Ramsewak Kashyap wrote: > Dear sir, > Thank you for providing the previous

Re: [Wien] Optimization of orthorhombic and monoclinic structure.

eading: > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08820.html > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20406.html > > On 9/16/2020 12:18 AM, Ramsewak Kashyap wrote: > > Dear Wien2k team/users, > > Which method is best for optimizing orthorhombic struc

[Wien] Optimization of orthorhombic and monoclinic structure.

Dear Wien2k team/users, Which method is best for optimizing orthorhombic structure: i) option (6) "Vary A,B,C (3-D case)" or ii) optimization by volume > then> b/a > then > c/a . and for monoclinic also, is this method applicable or not? If not then which one is most appropriate? With

[Wien] Angle change 94.14 to 107.1 during initializing.

Dear wien2k user, I have replece one atom as impurity in monoclinic C2/m structure. During initialization, structure changed to CXZ which can be due to symmetry change but its gamma=94.41 also change to gamma=107.10. Is it acceptable?? Regards, Ramsewak Kashyap Saha Institute of Nuclear

Re: [Wien] Large difference in calculated and experimental EFG

e ? > Which one, Ti or Ni ? Or is it some interstital site ?? > > Most likely this is not well known experimentally. So several different > model calculations may be necessary and you can use E-tot (lowest) as > well as the EFG/eta to decide which structural model is the correct

Re: [Wien] Large difference in calculated and experimental EFG

itive case, where small details that > > usually do not matter do affect the EFG > > * The effect of temperature might be unusually large (your calculation > > is at 0 K) > > * Maybe the Ta atom is associated with a defect (vacancy, oxygen,…) > > and the experiment m

Re: [Wien] Large difference in calculated and experimental EFG

ten...@ugent.be> wrote: > > Yes, optimization of the atomic positions is absolutely necessary to have > a meaningful value for Vzz and eta in a supercell. > > > > Stefaan > > > > > > *From:* Wien *On Behalf Of *Ramsewak > Kashyap > *Sent:* Monday, March 18, 2

Re: [Wien] Large difference in calculated and experimental EFG

imization of the atomic positions is absolutely necessary to have > a meaningful value for Vzz and eta in a supercell. > > > > Stefaan > > > > > > *From:* Wien *On Behalf Of *Ramsewak > Kashyap > *Sent:* Monday, March 18, 2019 12:23 PM > *To:* A Mailing list for

[Wien] Large difference in calculated and experimental EFG

was also quite large as compare to measured value. -- Ramsewak Kashyap Saha Institute of Nuclear Physics 9473811023 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http

Re: [Wien] calculation is not working.

, Aug 3, 2018 at 7:13 AM, Gavin Abo wrote: > See: https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac. > at/msg17212.html > > > On 8/2/2018 9:04 AM, Ramsewak Kashyap wrote: > > > I have update wien2k 18.2 and running the TiC example. Calculation giving > this

[Wien] IEEE_UNDERFLOW_FLAG IEEE_DENORMAL

Sir, I am trying one most common example TiC in newly installed wien2k code. and getting following error: next is setrmt next is nn STOP NN ENDS specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax (about 1.d-5, 20)] DSTMAX: 20.000 iix,iiy,iiz 5