/attachments/20080728/54e4a76a/attachment.html
> The only times I have seen things like this is when, for whatever
> reason, the case.clmsum was messed up. I would check that lstart and
> dstart worked OK, and that the output from lapw0 looks reasonable. If
> all else fails, perhaps move to an LAPW basis set until you have at
> least partially
Hmmm. Some other thoughts:
1) Try "x patchsymm". It's an undocumented utility I put in with
pairhess. It will put into case.struct_new a set of atomic positions
averaged over the symmetry with an output in case.outputpatch which
will show any problems. The difference between the new/old positions
I've two suspicions:
a) Some problem with the struct file. It could be identical positions of
one atom, wrong symmetry operations, wrong multiplicity,...
Make sure that the analysis from nn, sgroup and symmetry fit to each
other. You may also remove case.vns temporarely to check if the problems
Thanks Peter and Laurence. The suggestion on core states/Rmt value seem
to solve it. Here are the results of the tests both of you suggested:
> I've two suspicions:
> a) Some problem with the struct file. It could be identical positions of
> one atom, wrong symmetry operations, wrong multiplicit
Wow, to me this is a clear red flag -- you have 10 too many electrons.
> All looks fine here too (data taken from the diverging run with LAPW):
>
> :NEC01: NUCLEAR AND ELECTRONIC CHARGE 2063.0 2073.45604 0.99496
> :NEC02: NUCLEAR AND ELECTRONIC CHARGE 2063.0 2063.0 1.
Laurence Marks wrote:
> Wow, to me this is a clear red flag -- you have 10 too many electrons.
>
>
>> All looks fine here too (data taken from the diverging run with LAPW):
>>
>> :NEC01: NUCLEAR AND ELECTRONIC CHARGE 2063.0 2073.45604 0.99496
>> :NEC02: NUCLEAR AND ELECTRONIC CHARGE
Dear WIEN2k users,
I am calculating optical properties of alpha-spodumene with monoclinic
structure (space group C2/c no. 15). As expected, the dielectric tensor
is
not diagonal but have 4 non-zero components (eps_xx, eps_yy, eps_zz and
eps_xy). My doubts refer to the question in which coordinate
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