Hi!
I would like to try the new SCAN functional in spin-polarized calculations.
Is there anything in addition to the instructions on p113 in the manual
that need to be done in spin-polarized calculations? Are there any specific
parameters that need to be set or monitored (except IFFT, GMAX and th
Hi,
Everything is the same as for spin-unpolarized calculations
(except that you need to execute runsp_lapw instead of run_lapw).
Be aware that energy functionals like SCAN are implemented only for the
energy and not for the potential (the PBE one is used by default).
FT
On Thursday 2018-04-12
Ok, thanks!
But does this mean that I cannot calculate the magnetic moment with the
SCAN functional, only energy vs volume ?
Best regards,
Nils
On Thu, Apr 12, 2018 at 9:40 AM, Nils Longshower
wrote:
> Hi!
>
> I would like to try the new SCAN functional in spin-polarized calculations.
>
> Is t
Yes. The orbitals (and therefore also the electron density and
magnetic moment) are determined by the potential (PBE).
On Thursday 2018-04-12 11:10, Nils Longshower wrote:
Date: Thu, 12 Apr 2018 11:10:18
From: Nils Longshower
Reply-To: A Mailing list for WIEN2k users
To: wien@zeus.theochem.tu
Hello,
I am currently trying to run a calculation in WIEN2k v17.1 on CentOS7 with
Intel Parallel Studio XE 2017.6.064. I have been studying supercell
structures of SrTi O3 with oxygen vacancies on the surface. I am able to
run the calculation without spin orbit coupling just fine, but when I go to
I will not comment on the physical validity of adding oxygen vacancies to
STO surfaces.
I will say that correcting the over bonding of Ti-O with -eece is more
important than -so
_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thou
thanks for highlighting the thread.
thanks
A. Kumar
On Tue, Apr 10, 2018 at 5:31 PM, Ashwani Kumar
wrote:
> I browsed through subscribers list for solution of the
> "L2-main-qtl-B-error". Found threads on "L2-main-qtl-B-error". Atleast i
> understood there is problem with the RMTs/L-value but h
Hi,
Created a Hafnia (HfO2) supercell of 2*2*2. I want to dope just one
atom in the supercell. When i edit the super.struct file using vi editor ,
4 equivalent Hf atoms get replaced by Ta in supercell (viewed using
xcrysden). Target Lattice type is P. I want to dope only one atom to
supercell.
Hi,
I want to plot the band structure of Co(2) Ti Al(x) Si(1-x) compounds with
x=0, 0.25, 0.5 (Full-heusler compounds). The space group of parent
compound, i.e. x=0, is Fm_3m(#225). To simulate compounds with x=0.25 and
x=0.5 from the parent compound with x=0, the supercell program was used.
Then
Will it be fine to make supercell using supercell program and then call it
in wien2k user interface by StructGen where i can change the way i want it
(Rename 1 Hf atom ---> Ta, changed Z), save it and use it in further
calculation.
thanks,
A. Kumar
On Thu, Apr 12, 2018 at 8:09 PM, Ashwani Kumar
While I don't know the solution to that error, I can provide some comments.
If I remember correctly, I think the "error during read" means one of
two things. Either the stoso.vectorsoup was partially written in the
previous scf step or the stoso.vectorsoup was fully written but the
lapw2 read
Sounds fine to me, but keep in mind that if you change 1 inequivalent
position in StructGen, it should also change all equivalent positions
(seen in XCrySDen). Say you have 1 inequivalent position that has 2
equivalent positions. So if you change the 1 inequivalent, would be
changing 3 atoms
Thought of using "structeditor" (got to know from wien2k manual),
terminal returns "command not found".
In the terminal, do you see something like this:
username@computername:~/wiendata/TiC$ structeditor
structeditor: command not found
To use structeditor, see section "9.28.1 Execution' on p
There are two solutions to the problem:
i) Do the original heusler compound in the supercell. (Change the
substituted atom back to the original, but label it with a number (Al1
or Si1), so that the symmetry remain low.
ii) Use fold2back, see unsupported software goodies at our home page.
Am
As was discussed before on the mailinglist:
When using a more recent ifort version (don't know exactly, probably
since 2016 ?), you should replace
get_noat.f in SRC_lapwso by a modified version (attached) and recompile.
Regards
On 04/12/2018 02:36 PM, Matthew D Redell wrote:
Hello,
I am cu
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