[Wien] spin-orbit coupling

[xiaojuan liu]

 Thank you for your reply.
  But I want to know further, how can we avoid large difference between no-soc and soc. 
In addition, when I submit x dstart -c up/dn, there is always this kind of errors which make me cofused. (I have copied case.in1 to case.in1c)
 
  Input/Output Error 140: Invalid integer
 
   In Procedure: init
        At Line: 72
 
      Statement: Formatted READ
           Unit: 15
   Connected To: TbCuMnO.in2
           Form: Formatted
         Access: Sequential
Records Read   : 8
Records Written: 0
 
Current I/O Buffer:
 
 
** Address Error **

 
End of diagnostics
 
0.000u 0.000s 0:00.00 0.0%      0+0k 0+0io 0pf+0w
error: command   /home/lxjuan/WIEN2k/dstart dstart.def   failed

--- 08年12月3日，周三, Peter Blaha <pblaha at theochem.tuwien.ac.at> 写道：

发件人: Peter Blaha <pblaha at theochem.tuwien.ac.at>
主题: Re: there is no case.help03x files
收件人: karenliuciac at yahoo.com.cn
日期: 2008,123,周三,12:13上午

Please use the mailing list next time!

a)  x lapw2 -h      tells you how to run lapw2 with help-files.

b) most likely the error is already in the previous iteration
(the first SO iteration). Check the scf file and compare it with the non-SO scf
file.
SO should be a "small" difference in most quantities.

c) when you have a difficult symmetry, it could be that the
extrapolation of the old density fails. In this case you need to
restart with   x dstart [-c] -up/-dn to generate new densities.

xiaojuan liu schrieb:
> Dear Peter Blaha:
>    I'm carrying out some calculations on TbCu3Mn4O12 systems, and I
want to add spin-orbit coupling effect in the [111] direction. According to the
userguide, first, the spin-polarized calculation were carried out, then initso,
and then runsp -so. But SCF always stop at the second cycle, showing SECECT
error. I want to refer the TbCuMnO.help03X files, but I can not find these files
in the new version of WIEN2K_08. Now it's difficult for me to adjust the
linear energy of El without these kind of files. Can you give me some advices
and guidance.
>    Thank you.
> 
> 
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-- 
                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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