If your case.struct file has one Mn atom corresponding to one
inequivalent atomic position that has multiple equivalent atomic
positions where you want to split the equivalent atomic positions into
inequivalent ones, then you need to use the "set at least for one
atom-name a special label" at
Thank you so much Prof.Gavin. It is really very helpful.
Thank you again!
On Sat, Jul 25, 2020 at 6:25 AM Peeyush Kumar Kamlesh <
peeyush.physik@gmail.com> wrote:
> Sir,
> One more question. How can I know the space group of the supercell? I
> searched but was unable to find it.
> Thank you!
View case.struct of the supercell in StructGen of w2web. If the
supercell has a space group, it will show what it is. If it has no
space group, it should instead have a general lattice highlighted such
as "P".
The WIEN2k 19.1 usersguide [1] states on page 110 under section "6.2
SGROUP":
Sir,
One more question. How can I know the space group of the supercell? I
searched but was unable to find it.
Thank you!
On Sat, Jul 25, 2020 at 6:20 AM Peeyush Kumar Kamlesh <
peeyush.physik@gmail.com> wrote:
> Thank you So much Prof. Blaha. It is working now.
>
>
>
> On Fri, Jul 24, 2020
Thank you So much Prof. Blaha. It is working now.
On Fri, Jul 24, 2020 at 3:39 PM Peeyush Kumar Kamlesh <
peeyush.physik@gmail.com> wrote:
> Sir,
> Output of x nn is:
> -
>
> specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax
>
Be aware that +U for 4f in my experience shoves them out of the way,
whereas -eece does not so is considerably better. Depending on your ARPES
energies this can be a significant issues. (The tabulated cross sections
for 4f are really bad, but that is another problem.)
N.B., also, be aware that
Dear Prof. Marks, Prof. Blaha, dear All,
Thank you for the rapid answer! I appreciate!
I think this resolves the issue. For practical reasons I will just use
+U only for 4f levels.
I agree with Prof. Marks who has reservations regarding the GGA+U for
4f. However, for practical reasons of
I do NOT officially support 2 l values / atom for GGA+U. It may/may not
work in various programs.
The reason is simply, that in WIEN2k the U is applied only inside the
sphere and the V_orb potential is calculated from the occupations of an
orbital, varying from 0 to 1.
I.e. if n=1 (an orbital
I personally believe that it is critical to correct the 5d as well as 4f
for the lanthanides, even though the 5d are essentially empty. However, not
everyone agrees with this and at least some versions of lapwso do not
support having +U on more than one state.
In addition (even worse), there were
Dear All,
I am trying to calculate a simple 4f compound with GGA+U, ferromagnetic
exchange (FM) and SOC. FM calculation without SOC using the literature U
settings looks reasonable, I am getting a gapped band structure similar
to anyone else.
But running SCF with GGA+U and SOC removes the
Dear REKHA SOLANKI, (email: wien@zeus.theochem.tuwien.ac.at )
Thank you very much for your WIEN2k registration.
You (or the organisation specified in the payment-section of the
online registration) will receive an invoice by not sent within
the next days.
After we received the payment, we will
When using w2web, your error is:
When I ignore this warning and accept the changes produced by nn, then
it pops up a new question (Use new struct-file?). on clicking on YES, it
Displays a message:
*Case-001.struct_nn copied to case-001.struct
old struct-file saved as case-001.struct_init
Sir,
Output of x nn is:
-
specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax (about
1.d-5, 20)]
DSTMAX: 30.297689760
iix,iiy,iiz 2 2 2 54.590432000
54.590432000
_
_ __ | |__ ___ _ __ ___ _ __ _ _
| '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | |
| |_) | | | | (_) | | | | (_) || |_) | |_| |
| .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, |
|_| |_| |___/
Dear Blaha Sir,
1. First I prepared a case.struct file with optimized lattice parameters,
having F43m spacegroup (216). Which F lattice. it is as follows:
--
F LATTICE,NONEQUIV.ATOMS: 3 216_F-43m
MODE OF CALC=RELA unit=ang
13.647608
15 matches
Mail list logo
