So, I suppose these are the FFTs which take most of the time because of the
large unit cell used for the vacuum. At the end of the files case.outputhf_*
the timing is shown and the values for "FFT 3" and "FFT 4" should be
much larger than the others.
On Wed, 13 Nov 2013, ali ghafari wrote:
both
both structures have 3 atoms. Furthermore, I have selected the same values in
case.inhf for both structures.
On Wednesday, November 13, 2013 8:27 PM, "t...@theochem.tuwien.ac.at"
wrote:
I suppose that it's because there are more atoms in the unit cell for
nanoribbon than for bulk. How man
I suppose that it's because there are more atoms in the unit cell for
nanoribbon than for bulk. How many atoms do contain these unit cells?
In general, since hybrid functionals are very expensive it is
recommended to do some tests to search for the lowest values of
the parameters in case.inhf whi
Dear Tran
Thank you very much for reply.
I'm using 50 K-point for ploting band structure of ZrSe2 bulk
Β and nanoribbon. But in the bulk structure "run bandplothf lapw" is more than
100 times faster than nanoribbon. the question is why?
Best Regards
Ali
On Wednesday, November 13, 2013 5:00 PM,
Dear WIEN2k users,
I hope to obtain the coefficients for eigenvectors in case of including
spin-orbit coupling,
and have read below comments.
# http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01780.html
# http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07304.html
In
Thank you once again sir for your guidance. We will be fallowing your advice as
we want to inspect a single trend.
Best wishes
Masood
On Wednesday, November 13, 2013 5:46 PM, Stefaan Cottenier
wrote:
> Sir, Thank you for your response. we actually want to replace the anion
> in ZnIn2X4
sumhfpara does not run in parallel simply because this is the program
which merges the vector files case.vectorhf_1, case.vectorhf_2,
etc. created by hf on processors 1, 2, etc.
Anyway, sumhfpara is very fast (a few seconds). This is hf which is very
expensive. How many k-points are you using for
Dear wien2k users and developers,
Thank you Uday sir, Pieper sir for your reply. It is so helpful for
me.
Thanking you
On Wed, Nov 13, 2013 at 3:35 PM, pieper wrote:
> Dear Swetha Gummula,
>
> The physical properties of a material do not depend on wether or not you
> make use of symmetry p
Dear Mitsunori Nakamoto,
I beleive that the NMR module implemented in wein2k concerns only the
calculation of the chemical shift and not the Fermi contact shift. Is is
therefore normal to find a value close to the one of LiCl, since the
chemical shift range for Li in diamagnetic compounds is re
Sir, Thank you for your response. we actually want to replace the anion
in ZnIn2X4 by X=S,Te, Se, O to see an effect. For compounds ZnIn2O4,
ZnIn2S4 we are certain that they have spinel structure with space group
no. 227. So we want to execute ZnIn2Te4 in the same spinel structure to
verify an e
Respected Stefaan
Sir, Thank you for your response. we actually want to replace the anion in
ZnIn2X4 by X=S,Te, Se, O to see an effect. For compounds ZnIn2O4, ZnIn2S4 we
are certain that they have spinel structure with space group no. 227. So we
want to execute ZnIn2Te4 in the same spinel str
On 11/13/2013 11:29 AM, saurabh singh wrote:
:MMI002: MAGNETIC MOMENT IN SPHERE 2=1.0879.
It is well known that this compound shows zero moment in ground state
for Low Spin.
Why this is showing non zero moment.
One thing to keep in mind is that you can often stabilize different
magne
Dear Wien2K users and developers,
I am calculating ground state for LaCoO3 in Low Spin
state using wien2k_13.1 version. we have done LSDA calculation and getting
the moment for Cobalt atom
:MMI002: MAGNETIC MOMENT IN SPHERE 2=1.0879.
It is well known that this compound s
Dear WIEN2k users and developers,
I'm Mitsunori, an engineer in Sony. I'm interested in calculating NMR contact
shifts by using the NMR module recently implemented in WIEN2k (v13). I have a
question about NMR calculations in spin-polarized cases.
First, the calculations on a paper (Phys Rev B 8
Dear Swetha Gummula,
The physical properties of a material do not depend on wether or not you
make use of symmetry properties when you calculate them. This is true
also if you use Wien2k for your calculations - with the caveat that you
should be careful to converge the scf to the same degree w
Can we treat ZnIn2Te4 structure as a spinel having πΉπ-3π 227 as a
space group? Its structure is still contradictory
discussed in the literature. Some studies suggest it as a
defectchalcopyrite (DC) with (I4) structure and other reports suggest a
defect-stannite structure (I 4 2m) for this compound
Respected community members
Can we treat ZnIn2Te4 structure as a spinel having πΉπ-3π 227 as a space group?
Its structure is still contradictory
discussed in the literature. Some studies suggest it as a defectchalcopyrite
(DC) with (I4) structure and other reports suggest a defect-stannite struct
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