Dear Prof. Gavin,
Thank you so much for your reply. It is
very helpful.
Thanks once again.
with regards,
On Tue, 25 Aug 2020 at 17:00, Gavin Abo wrote:
> I recommend the following readings:
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12150.html
I recommend the following readings:
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12150.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01512.html
On 8/25/2020 1:05 AM, shamik chakrabarti wrote:
Dear Prof. Gavin,
Thanks a lot
Dear Prof. Gavin,
Thanks a lot for your help. It is working now.
However, I have another query. After x optimize with the struct file a
message comes as: SPACE GROUP CONTAINS INVERSION
* alpha(3) .gt. 91.0; reset to 90.1. *However, the struct file remains the
same after
I took your attached Nb2Se3_all_min_initial.struct at [1], kept the
structure the same but swapped the lattice angles (beta<->gamma),
lattice constants (b<->c), and atomic positions (y<->z) in StructGen of
w2web and generated the new symmetry operations for it with "x symmetry"
which gave the
Dear Prof. Laurence Marks Sir,
I have changed the atomic
coordinates & reduced the symmetry to 1_P with the help of the Bilbao
crystallographic server. The calculation is still running & 3 structures
are already generated without showing any error.
You have to also change the positions, and symmetry of course!
_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu
On Mon, Aug 24, 2020, 07:29 shamik chakrabarti
wrote:
>
Dear Prof. Gavin,
If I change a to b, b to c & c to a to make alpha to
beta, beta to gamma & gamma to alpha the produced structure shows
unphysical RMTs for all the atoms.: 1 for Nb & 0.51 for Se. What to do?
with regards,
On Mon, 24 Aug 2020 at 16:07, Gavin Abo wrote:
The 4D is option 7 [
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg04931.html
,
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14255.html
]:
[7] VARY A, B, C and Gamma (4D-case) (monoclinic lattice)
I think that only worked correctly when the gamma angle
Dear wien2k users,
During 4D optimization of a monoclinic system (file
attached) I have obtained an error as described below;
'FERMI' - EFERMI OUT OF ENERGY RANGE
'FERMI' - STOP IN EFI
'FERMI' - ENERGY OF LOWER BOUND : -4.50517
'FERMI' - NUMBER OF
9 matches
Mail list logo
