Error resolved. Though over your replies and error was traced to use of
"-min" switch in lattice optimization template for structure file for which
the :FGL on all the atoms was already minimized.
Thanks,
A. Kumar
On Tue, Mar 30, 2021 at 5:34 PM Peter Blaha
wrote:
> The error says exactly what
The error says exactly what the problem is:
Your structure does not have a free parameter and cannot be relaxed.
Try it with another example, e.g. TiO2 or a surface, ...
Am 3/30/21 um 1:36 PM schrieb Ashwani Kumar:
Hi,
I have recently re-installed wien2k (for latest version) on my
works
TiC is fcc ( the one in the lecture notes) and has no variable atomic
positions. Hence pairhess is correctly giving you that message. Maybe you
meant to use TiO2?
_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Sze
Hi,
I have recently re-installed wien2k (for latest version) on my
workstation with ubuntu 18.04 OS. Everything works fine except for pairhess
program. I then cross checked with TiC example also. Case.inm file is not
getting created by pairhess. Error file shows message " 'PairHe' - Error,
str
I doubt that anybodey can help you.
Install a fresh version of WIEN2k.
Am 17.04.2011 17:34, schrieb SANJAY KUMAR SINGH:
> Respected Sir,
> I did ignoring pairHess error but. In next step there are error in
> case.outputd. Again I proceed ignoring error.
> In next step same error are occurred. in
Respected Sir,
I did ignoring pairHess error but. In next step there are error in
case.outputd. Again I proceed ignoring error.
In next step same error are occurred. in last when i run SCF the error
message is there is no case.ouputd file foe next step.
Sir, Please help me.
*SANJAY KUMAR SINGH*
JR
Respected Prof. L. Marks
Sir,
Thank you for your quick reply. Sir We are using very old version of Wien2k
9.1 on my server.
Sir, Prof. M.Rajagopalan suggested that check your case.struct file, I
checked it. Same case.struct file is running very well on another System.
Sir, I am unable to resolve t
Respected Prof. Laurence Marks and all Wien2k users,
First of all thank you so much for reply. Sir, We are not doing a
minimization for a structure.
We were just initialising calculation for band structure calculation on our
server yesterday .
When we clicked on button x dstart then following err
Did you just ignore the error and run the scf iteration?
2011/4/17 SANJAY KUMAR SINGH :
> Respected? Prof. L. Marks
> Sir,
> Thank you for your quick reply. Sir We are using very old version of Wien2k
> 9.1 on my server.
> Sir, Prof. M.Rajagopalan suggested that check your case.struct file, I
> ch
What version are you using? It sounds like there is something wrong with the
web interface, or (by default) it is running pairhess. Ignore the error and
just run a scf convergence iteration.
2011/4/17 SANJAY KUMAR SINGH
> Respected Prof. Laurence Marks and all Wien2k users,
>
> First of all tha
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