Dear Gavin
I wouldn't know!
Dr. Peter didn't bother to give me a full answer- just to use the UG.
Still waiting for your HELP!
YOU DID YOUR BEST; also the problem that I had was indeed conected to the
browser, as you suspected
Victor
2012/9/19 Gavin Abo gsabo at crimson.ua.edu
In Wien2k 12.1,
___
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
-- next part --
An HTML attachment was scrubbed...
URL:
http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120920/cf13f1eb
Search for :BAN in case.scf. The last column is the occupation number.
On Thu, 20 Sep 2012, ali ghafari wrote:
Dear Prof. Tran
Thank you very much for your replay.
But? Could you please explain to me how can I find the number of partially
occupied band in case.scf?
I can not find any
Dear wien2k community,
I run into problems with the symmetry program in version 12.1.
Hereafter, you'll find a case.struct (a 3x1x1 ZnO supercell with one Mg
impurity at a Zn site) which was produced by 'x supercell' and treated
by 'x sgroup'.
In version 12.1, this structure file produces
I see this same error frequently and simply run init for these cases using
the 10 version, this can then be run on scf with the 12 version. It tends
to show up in supercell type calculations. All the best, David Parker
On 9/20/12 4:16 PM, Stefaan Cottenier Stefaan.Cottenier at UGent.be wrote:
In the directory with the struct file, run in a terminal:
x patchsymm
You can rename case.struct_new to case.struct and use it. Compare
the old and new case.struct. You should see that it corrects for example:
ATOM 3: X=0.1666 Y=0. Z=0.4999
to
ATOM 3: X=0.1666
Nice catch.
On Thu, Sep 20, 2012 at 3:55 PM, Gavin Abo gsabo at crimson.ua.edu wrote:
In the directory with the struct file, run in a terminal:
x patchsymm
You can rename case.struct_new to case.struct and use it. Compare
the old and new case.struct. You should see that it corrects for
-text attachment was scrubbed...
Name: test.struct
Type: application/octet-stream
Size: 4021 bytes
Desc: test.struct
URL:
http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120920/e13cfca1/attachment.dll
-- next part --
A non-text attachment was scrubbed...
Name
gamma not equal 90
Not a problem. In this case, the lattice angle gamma = alpha(3) =
162.864562 degrees (monoclinic: alpha = 90, beta = 90, gamma not equal 90).
alpha(3) .gt. 91.0; reset to 90.1
This informs that x symmetry changes the value of gamma from the
162.864562 to 90.1 for its
9 matches
Mail list logo