You are using an old version of xcrysden. The new version does not suggest
these changes anymore.
You do not need to follow the steps listed in xcrysden, but can do all this
(except the real plotting,
i.e. the last step) by hand.
You need:
A very dense UNSHIFTED k-mesh.(x kgen)
run x
Dear Prof. Peter Blaha and Wien2k Users,
I am running the WIEN2k for the position optimization. When I am
using the command run_lapw -fc 1, after some iteration (nearly after
10 cycle) I am getting error like
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC
This means that something has gone wrong, which of course you already
know! To start:
What version are you using?
Is this PORT or MSR1a?
Is this the 10th cycle of the scf, or the 10th force cycle (in PORT)?
Do you have sensible positions? Do x nn and see if it gives errors,
and look at your
Dear Sir (Laurence Marks) and wien2k users,
Thank you for your reply.
I am using WIEN2k_11.1
This is MSR1a not PORT.
And after the 10th scf cycle I am getting the error.
My compound is having 3-types of atom and for one atom I have position
like this,
X=0. Y=0.3500
What is the structure? It might be best to send it and case.scf to my
personal email.
The version of MSR1a on the web can have problems for metals; I have a
better version which will be part of the next release which you could
test if needed.
On Sat, Apr 14, 2012 at 8:48 AM, Swetarekha Ram
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