[Wien] not enough precision in lapwso

[akai]

Dear Kevin

Thank you for your response. But I can not understand what you explain. 
In a non-magnetic case, a Kohn-Sham Hamiltonian
  should have a time-revers symmetry, thus the Kramers degeneracy is 
held and all states must be doublet or even-hold in the
  whole Brillouin zone. Does the symmetry break down?

In my previous e-mail my description about a output1 file was not 
clear. In a output1 file a up-spin state is not distinguished with
a down-spin state. A degeneracy in a output1 file is caused by a 
orbital degeneracy, not spin.


> Isn't the whole point of spin-orbit coupling to lift the spin 
> degeneracy ??  In fact, the behaviour that you describe (equal 
> eigenenergies for up and down after lapw1, and a splitting after 
> lapwso) is what it should be, isn't it?
>
>
>
> Sorry if I misunderstand your question.
>
>
>
> Kevin.
>
>
>
>
>
>
>
> Dear, wien2k users
>
> Now I use Wien2k (version 03 release 18/01/2003) with the intel
> compiler 7.1(Build 20030701Z)
> and MKL6.0 on Xeron 2.4GHz.
>
> In a non-magnetic case,  an eigen-energy value for a spin up state
> printed in an outputso file  is
>   not agreement with that for the spin down state. The following is a
> part of the lapwso result for IrSb3 ;
>
>       K=   0.00000   0.00000   0.00000            1
>        MATRIX SIZE=  440   WEIGHT= 1.00
>       EIGENVALUES ARE:
>       -3.7464251   -3.7462733   -3.7446046   -3.7444988   -3.7435388
>       -3.7433911   -3.7430059   -3.7429169   -3.6957735   -3.6957733
>       -3.6957733   -3.6957731   -3.6957709   -3.6957709   -3.6957685
> .
>
> I think some single precision calculations are included in the lapwso
> routine.
> The lapw1 is no problem,  since in a output1 file a up-spin energy
> value is exactly the same as
> the down-spin value. So the intel compiler and the MKL may not cause
> the trouble directly.
>
> Our compiler options for lapwso are following;
> FC = ifc
> CC = icc
> FOPT     = -FR -mp -w
> FGEN     =
> LDFLAGS = -L../SRC_lib -L/opt/intel/mkl60/lib/32 -Vaxlib -static
> LIBS   = -lmkl_lapack -lmkl_ia32 -lguide -lpthread
> DESTDIR  = .
> EXECNAME = lapwso
> .
>
> Thank you.
>
> ##################################################
>          Akai Koji
>          Media and Information Technology Center
>          Yamaguchi University
>
>          Tokiwadai 2-16-1, Ube, Yamaguchi  755-8611, Japan.
>
>          phone: +81 836 85 9900
>          fax: +81 836 85 9901
>          e-mail: akai at po.cc.yamaguchi-u.ac.jp
> ##################################################
>
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##################################################
         Akai Koji
         Media and Information Technology Center
         Yamaguchi University

         Tokiwadai 2-16-1, Ube, Yamaguchi  755-8611, Japan.


         phone: +81 836 85 9900
         fax: +81 836 85 9901
         e-mail: akai at po.cc.yamaguchi-u.ac.jp
##################################################