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

[Peter Blaha]

 > What is the meaning of "(case.in1)" here?

This question is also the answer to your question. Check what is listed 
in case.in1 for the p states:
   1   -1.27      0.010 CONT 1

So replace  -4.97 by -1.27 in case.inso

Jian-Xin Zhu schrieb:
> 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
> 
> --
> ################################
> 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 <mailto:jxzhu at lanl.gov>
> URL: http://theory.lanl.gov <http://theory.lanl.gov/>
> ################################
> 
> 
> 
> 
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