To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Initialization with spin-orbit
Not exactly sure what can cause the problem.
Please search the mailing list, there was some time ago a patch for
symmetso.
From your description of the problem (optimized/non-optimized
structure) it could
Subject: Re: [Wien] Initialization with spin-orbit
I can verify the problem.
However, I could not find a fix quickly. Since I'm very busy in the next
2 weeks, it may take some time to debug this completely.
As mentioned before, when SO does not change symmetry (you can see this
in outsymso file
...@zeus.theochem.tuwien.ac.at] On Behalf Of Peter Blaha
[pbl...@theochem.tuwien.ac.at]
Sent: Tuesday, January 26, 2016 5:11 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Initialization with spin-orbit
Not exactly sure what can cause the problem.
Please search the mailing list
...@theochem.tuwien.ac.at]
Sent: Tuesday, January 26, 2016 5:11 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Initialization with spin-orbit
Not exactly sure what can cause the problem.
Please search the mailing list, there was some time ago a patch for
symmetso.
From your description
Dear Wien2k users,
I am having trouble with initializing a job with initso. I am doing a
substitutional magnetic impurity
calculation in a surface supercell (only 2 symmetry operations). After I
relaxed the surface, I did an SCF
calculation (more accurate) without spin-orbit which is
Not exactly sure what can cause the problem.
Please search the mailing list, there was some time ago a patch for
symmetso.
From your description of the problem (optimized/non-optimized
structure) it could be a symmetry problem, i.e. during optimization
(hexagonal case ???) the symmetry of
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