Dear Zhaoming Fu,
For the benefit of other wien2wannier users, I am taking this to the
Wien2k mailing list. I hope you do not mind.
On 12/13/2015 10:43 AM, 付召明 wrote:
> For a degenerate energy level, take t2g (including three orbitals:
> dxy,dyz and dxz) as an example, Can we get three
Hey, guys:
I have a question about the MSR1a calculation. Earlier, I did a fix spin
momentum calculation. As Peter mentioned, runfsm_lapw doesn't have a support
for -min flag so that it won't stop according to the force convergence we gave
it. But just due to this issue, I achieved a extremely
The stopping criterion for MSR1a is in fact in the 1st line of case.inM, it
is not what is in -fc (at least at the moment)
This might be something appropriate to change at some stage.
On Thu, Nov 20, 2014 at 2:15 PM, Hu, Wenhao wenhao...@uiowa.edu wrote:
Hey, guys:
I have a question about
Hi, Prof. Laurence:
Actually I did have set the first line of inM file to 0.01 mRy/a.u.. And this
problem still shows up, is there any other possible mistakes I made? Or is
there a method to ignore the stopping criterion in runsp_lapw? Then, I can
decide when to stop by myself maybe.
Best,
Which version are you using? In earlier versions is was possible that MSR1a
stopped prematurely if the energy appeared converged, but I believe that
was cured. Otherwise I do not have enough information to comment.
On Thu, Nov 20, 2014 at 2:44 PM, Hu, Wenhao wenhao...@uiowa.edu wrote:
Hi,
Hi, Prof. Laurence:
The version I'm using is wien14. So it should not be this issue. Do you think
which file may give your more information to locate the problem? BTW, the case
I'm looking at is a 2x2x2 3c Silicon Carbide supercell with a substitutional
nickel in the center. The replaced atom
Maybe try running as (after changing to MSR1a)
runsp_lapw -p -cc 0.0001 -ec 0.0001 -NI
If that still stops, send me (private email) the :log file, case.dayfile
and case.scf .
N.B., for a force of 1mRyd/au the positions of the atoms will be accurate
to about 0.1 au (rough number as an
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