1) cif2struct does not generate the symmetry operations -- that is
done later so "0" is correct.
2) In the latest version case.inst is generated before lstart (with
lstart) in the automatic init_lapw script.
3) Nothing seems to be wrong -- just keep going through the init_lapw
(or the web interface
Well, nn.def has following:
66,'setrmt.outputnn','unknown','formatted',0
67,'setrmt.nnshells','unknown','formatted',0
20,'setrmt.struct', 'old','formatted',0
21,'setrmt.struct_nn','unknown','formatted',0
Does that mean that the compilation wasn't clean?
But
grep -i "error" */compile.msg |
Well, I can;t seem to get over that
Number of symmetry operations: generate.
My structure is P21/n which I specify manually, so it should have 4 operations
of symmetry.
What I end up is:
mcg732
P LATTICE,NONEQUIV.ATOMS: 3814_P21/n
No requirements, although it is for pairhess (not the PORT minimizer).
If you have already made a lot of progress with a given structure it
is probably not work using, but if you are starting from scratch if
probably would be.
On Wed, Sep 2, 2009 at 5:38 PM, Sergio Yanuen
Rodriguez wrote:
> Dear L
Dear Laurence
I am doing some clathrates minimizations which takes some time, I can try
your beta version. Is there any specific requirements like WIEN2k version?
Sergio Y. Rodriguez
Physics Department
Texas A&M University
> I am looking for some beta testers for a slightly different form of
> p
I am looking for some beta testers for a slightly different form of
pairhess; should be faster for minimization. Any volunteers?
--
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 4
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