Dear Peter,
Thanks a lot for your reply.
I followed your suggestion and initialized spin-orbit calculation by
committing to the new structure file generated in the initso_lapw
step. (I attached case.struct, case.in1, and case.inso below)
Then I executed
runsp_lapw -so -cc 0.0001 -ec
Hello Laurence,
I meant U=2.4eV. It was a stupid mistake... Thanks for pointing that out.
But it appears not to be the reason for the lapwdm error...
Regards,
Wenhu
On Mon, Jun 15, 2015 at 11:39 PM, Laurence Marks
l-ma...@northwestern.edu wrote:
Did you really mean to run with a U of 32eV? Or
Hello Gavin,
I checked the 'case.outputdmup' file, it is indeed the error you
mentioned (a very small so-det value).
Best regards,
Wenhu
On Tue, Jun 16, 2015 at 4:39 AM, Gavin Abo gs...@crimson.ua.edu wrote:
Dear Prof. Blaha,
Having just stop error (and Error in LAPW2DM) seems similar to
Dear All,
i found error during GGA+U Calculation for 2D structure of
Co2CrAl/GaAs.Struct, orb and indmc files attached here. What is the needed
procedure for GGA +U calculation for 2D structure? is same as bulk.
stop error
lapw1c 00403F79 Unknown Unknown
Did you follow the recent mailing list post about an update of symmetso ?
When symmetso breaks symmetry and splits atoms, there was a bug in the
automatic adaption of the clmsum files.
Please search the mailinglist and apply this patch to symmetso, restore your
non-so calculation and
rerun
It looks like natorb in the inorb file should be 6, but it is 2.
On 6/16/2015 10:24 PM, vishal jain wrote:
Dear All,
i found error during GGA+U Calculation for 2D structure of
Co2CrAl/GaAs.Struct, orb and indmc files attached here. What is the
needed procedure for GGA +U calculation for 2D
Dear Prof. Blaha,
Having just stop error (and Error in LAPW2DM) seems similar to
before [
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09655.html
].
Perhaps, it would help in a future release to have an additional more
distinct error message generated in the standard
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