do you have correct dmats up/dn ?
Robert
On Tuesday, June 26, 2012 20:58:11 Hena Das wrote:
Hi Robert,
Thank you for your suggestion. I checked that the orb executables from
Wien2k giving the same problem. The case.vorbup file is not complete, it
has only one line written 1 1 3
Yes, it has calculated density matrix for atom 1 l=32, atom 2 l=32 ans atom 3
l=2. So, the case.dmatup/dn files look okay to me.
Hena
From: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at
zeus.theochem.tuwien.ac.at] on behalf of Robert
Dear Hena,
Actually, it should work with WIEN2k (I don't know with Wienncm).
I have tried myself on NiO with
l=1 and 2 on nickel and l=1 on oxygen and it's running properly.
The first thing you should do is to try with WIEN2k and
see if it works or not. If it works with WIEN2k, but not with
Are you sure you used wien2k orb. You can copy orb binary from wien2k to
wienncm directory.
Robert
On Wednesday 27 June 2012 09:22:32 tran at theochem.tuwien.ac.at wrote:
Dear Hena,
Actually, it should work with WIEN2k (I don't know with Wienncm).
I have tried myself on NiO with
l=1 and
://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120627/6a3ec687/attachment.htm
...
URL:
http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120627/04c8c0e9/attachment.htm
or inlet) are suitable for Wien2k package?
Best Regards
Ali
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@Robert: Yes I used Wien2k orb executables.
@Tran: I followed your suggestion and tried to do the same in Wien2k. The same
error appeared even in Wien2k.
I tried both options : 1 2 3 2
2 2 3 2
1
Maybe you can send also the struct file such that I can try.
On Wed, 27 Jun 2012, Hena Das wrote:
@Robert: Yes I used Wien2k orb executables.
@Tran: I followed your suggestion and tried to do the same in Wien2k. The
same error appeared even in Wien2k.
I tried both options : 1 2 3 2
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Dear Hena,
I don't understand the inputs you are using.
You are putting...For example,
in case.indmc
1 2 3 2 index of 1st atom, number of L's, L1
What is the last digit(2) stands for?
Also in case.inorb
1 2 3 2 index of 1st atom, number of L's, L1
same question arises for the last digit
Dear Hena,
Well, you may try this, I don't know whether it will work or not.
case.indmc
-9. Emin cutoff energy
5 number of atoms for which density matrix is
calculated
1 1 3 index of 1st atom, number of L's, L1
1 1 2 index of 1st atom,
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OS, no idea. All are equally good (or bad).
On Wed, Jun 27, 2012 at 12:57 PM, ali ghafari aaghafari at yahoo.com wrote:
Dear Prof. Marks
Thank you for your advice. for optimize system does it matter which
operating system we use or not? for example Debian is better or Ubuntu?
Best Regards
...
URL:
http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120627/ead5e321/attachment.htm
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