Dear Prof. Laurence, Prof. Gerhard & Prof. Peter,
Thank you so much for your valuable
advices. I will try all the options & will let you know the results within
a few days.
with best regards,
On Wed, 29 Jan 2020 at 00:59, Peter Blaha
wrote:
> First of all,
Dear Pavel,
Thank for your reply,
In the dielectric function expression the wave vector of light q is much
smaller than any typical wave vector of electrons in the system, it can be
evaluated for small q by k · p perturbation theory.(check this reference
please ;AMBROSCH-DRAXL, Claudia et SOFO,
Optic can calculate only the q=0 dielectric function.
The full dielectric function eps(omega,q) is available only in the GW
code. (see unsupported software at www.wien2k.at
Am 28.01.2020 um 13:43 schrieb Siham Malki:
Dear All,
I calculated the dielectric function with Wien2k, so i obtained
So you seem to look for Na or Li-NMR results ?
For a spin-polarized case, x_nmr needs -up or -dn
But I do not remember, if we ever tried it, but in principle it should work.
If it is a Li+ or Na+ it will be very similar to the reference material
and not provide the main effect.
In any case,
First of all, the VASP gaps of bulk SnS2 are 1.91 eV, not 2.1 as you are
writing ?
Then there are other VASP papers, which report different results, in
particular different structural parameters:
(Phys. Chem. Chem. Phys., 2016, 18, 318)
a=3.693 c=11.680 gap: 1.91
Just to explain the mechanism how a U for "semicore" 3d states (Sn, but
also Zn in ZnO or Ge, ...):
Usually, U shifts occupied d-states down by U/2 and unoccupied d-states
up by U/2. This is the mechanism eg. in NiO.
However, for these fully occupied states, the effect of U is much
I guess that is caused by wrong lattice parameters,
with experimental values of a=3.638 AA and c=5.88 AA one has already with pure
GGA a band gap of 1.4 eV (optical gap about 2 eV)
I wonder why a U of 9 eV should be needed to increase the gap by only 0.6eV (if
the indirect gap is 2 eV), seems
An important point Peter pointed out to me some years ago.
Remember that electrons are dumb. They go where they want; we think about
them as s,p,d etc. I suspect that your Sn d-states should be semi-core
(-1.5Ryd) and largely uneffected by +U
What you (and perhaps your cited paper) are probably
N.B., and, as I have said before, use runsp_c which is for spin-polarized
but no net magnetic moment; it is twice as fast as runsp and often more
stable.
On Tue, Jan 28, 2020 at 9:45 AM Laurence Marks
wrote:
> I suggest looking into:
>
> a) Whether experimentally this is a direct or indirect
I suggest looking into:
a) Whether experimentally this is a direct or indirect band-gap material.
If it is an indirect gap, what that value is. The number in case.scf2* is
the "minimum gap", not the sometimes larger direct gap. Trust experiment,
do not just follow what someone else did.
b) Look
Dear Prof. Peter Blaha,
Thank you very much for your reply.
Very sorry for confusing you.
Here, the paramagnetic system, I mean the open shell system or spin polarize
calculation, specifically is transition metal oxide, which usually are
insulator/semiconductor.
From your reply, I still
I want to simulate Li intercalation voltage in SnS2. But for that I need to
simulate pristine SnS2 properly
On Tue, Jan 28, 2020, 19:46 Laurence Marks wrote:
> Reducing the RMT by 30% is somewhat large.
>
> The key question is what are you trying to do? Reproducing a result with
> Vasp is
Dear Siham,
yes, you can get a full dielectric tensor from Wien2k, just select the
appropriate components in case.inop and case.injoint files.
If I remember correctly the orientation of the tensor is that the xx
direction of the dielectric tensor is in the direction of the a lattice
parameter,
Reducing the RMT by 30% is somewhat large.
The key question is what are you trying to do? Reproducing a result with
Vasp is not good science if that is your purpose. Without that information
I doubt that anyone can provide useful advice
_
Professor Laurence Marks
"Research is to see what
Dear Professor Laurence and wien2k users,
with reference to my earlier mail on
SnS2, I have checked the change in RMT (for avoiding Ghostband) with U and
corresponding band gap. The details are as follows;
U = 7 eV RMT reduction 6% Band gap = 1.460
Dear All,
I calculated the dielectric function with Wien2k, so i obtained this
function vs energie , i need to know how to change the wave vector of light
q for determine the variation of the dielectric function as function the
wave vector q. Can you help me please.
Best regards
[image:
1) From your email it appears that someone else installed Wien2K version
19, and they are no longer around/available. The people in Vienna are
fairly lax, so I will ask -- do you have a license to use it?
2) Do "ls $WIENROOT/lapw1_mpi" to see if the mpi version is present. If so
you will need to
Are you sure you have 12 k-points in case.klist. Please check.
Of course, with 12 k-points you can only use 12 k-parallel jobs (and not
16). If you have 12 k-points, it should run 12 fold k-parallel.
How did you find out that only 4 cores were used ???
Check with "top" and your case.dayfile
Dear Wien Users
I am running spin polarized calculations in a hexagonal system, on a machine
with AMD Threadripper, 64 processors (one thread per core), linux system,
gfortran compiler. The Wien2K was installed with parallel option (no idea which
one, as in manual 3 options are introduced).
I suggest you move the saved lsda calculation (no so) to a new
directory, restore it and do the init_so with the correct magnetization
direction again.
On 1/27/20 9:37 PM, Dibyendu DEY wrote:
Dear Wien2k users,
Recently, I performed DFT calculations on VI3 monolayer in Wien2k-18.2.
With
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