[Wien] How to edit correctly the input file case.inso for nonmagnetic calculation but with spin-orbit coupling?

[Jian-Xin Zhu]

Dear Prof. Blaha and all,

I want to do a nonmagnetic calculation with spin-orbit coupling.

To be specific, let me take a fcc Uranium as a testing example.
After finishing init_lapw, I then run initso_lapw, which automatically  
generates and opens fccU.inso

WFFIL
  4  1  0                      llmax,ipr,kpot
  -10.0000   1.50000           emin,emax (output energy window)
    0.  0.  1.                 direction of magnetization (lattice  
vectors)
  NX                           number of atoms for which RLO is added
  NX1   -4.97      0.005       atom number,e-lo,de (case.in1), repeat  
NX times
  0 0 0 0 0                    number of atoms for which SO is switch  
off; atoms


I know I should replace NX in the 5th line to be 1 because I have only  
one U atom under consideration.
I should also replace NX1 in the 6th line to be 1 by finding out the  
corresponding atom index from fccU.struct.
However, I am not sure how I should edit e-lo and de. Here the value  
-4.97 (for e-lo) and 0.005 (for de) were generated
automatically  by initso.   These two values are for the 6p1/2 state.
However, in the fccU.in1 as shown below

WFFIL        (WFPRI, SUPWF)
   7.00       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
   0.30    6  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global  
APW/LAPW)
  0    0.30      0.000 CONT 1
  0   -3.23      0.005 STOP 1
  1   -1.27      0.010 CONT 1
  1    0.30      0.000 CONT 1
  3    0.30      0.010 CONT 1
  2    0.30      0.010 CONT 1
K-VECTORS FROM UNIT:4   -9.0       2.0    10   emin/emax/nband #red

The correspond e-lo and de for 6p1/2 are -1.27 and 0.010.
Should I use these two values to reset e-lo and de in the fccU.inso  
file or just keep the default -4.97 and 0.005?
I am a little confused by the remark:   "atom number,e-lo,de  
(case.in1), repeat NX times".
What is the meaning of "(case.in1)" here?


I looked through the archive briefly but couldn't find the discussion  
on this.

Thank you very much for the help.

Jianxin

--
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Jian-Xin Zhu, Ph.D
Theoretical Division, MS B262
Los Alamos National Laboratory
Los Alamos, New Mexico 87545
Phone: (505) 667 2363
Fax: (505) 665 4063
Email: jxzhu at lanl.gov
URL: http://theory.lanl.gov
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