[Wien] MAE of Co hcp

[Bin Shao]

Dear all,

I intend to calculate the MAE of hcp Co with force theorem. After the nosoc
scf calculation, I add the soc non-selfconsistently with the directions of M
|| c and M || a, respectively. I use the initso_lapw to prepare the input
files which creats new structs and new klists for spin-polarized case. Then
I run the program by commands

x lapwso -up -p
x lapw2 -c -up -p
x lapw2 -c -dn -p

But here comes some errors in lapw2,

"dnlapw2.error"
----------------------------------------------------------------------------------------
'FERMI' - number of k-points inconsistent when reading kgen
 'FERMI' - check IN1 and KGEN files!
**  testerror: Error in Parallel LAPW2
----------------------------------------------------------------------------------------

Before Co hcp, I calculated the case of Fe monolayer with the same approach,
but no errors. How to deal with the problem or do I need to provide some
more input files?

Any suggestion will be appriciated, thank you in advance!

Best regards,

-- 
Bin Shao, Ph.D. Candidate
College of Information Technical Science, Nankai University
94 Weijin Rd. Nankai Dist. Tianjin 300071, China
Email: binshao1118 at gmail.com
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101012/5e03222a/attachment.htm>