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 regards,
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
ow 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
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On Mon, Sep 21
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
ng dstart in single mode
dstart: error while loading shared libraries: libopenblas.so.0: cannot
open shared object file: No such file or directory
0.004u 0.000s 0:00.00 0.0% 0+0k 0+0io 0pf+0w
error: command /home/ram/WIEN2k/dstartpara dstart.def failed
n stop error n
--
Ramsewak Kashyap
Sa
get 'complex'. Stop.
On Fri, 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 T
also quite large
as compare to measured value.
--
Ramsewak Kashyap
Saha Institute of Nuclear Physics
9473811023
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on 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 WI
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
ase, 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 experim
l site ?
> 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 on
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
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