[Wien] AFM problem of Fe2O3

[swati chaudhury]

Dear Lei LIU and all Wien users,
  Thanks for your suggetion.
  I have noticed all afm-related previous prolems in mailing list specially April,2007 which one you mentioned in your answer.
  But still I am in problem with this particular case.Please suggest me how can I modify my case.stucture file ? Is my case.struct_supergroup file ok? Is there any problem in my way of calculation or what else?
  regards,
  Swati

Lei Liu <LLiu at lbl.gov> wrote:
  Hi, I have posted the similar question before. I remember there be minor typos in structu_afm_check.f file.
You may find it in the previous questions.

Lei LIU



----- Original Message -----
From: swati chaudhury 
Date: Monday, December 3, 2007 4:37 am
Subject: [Wien] AFM problem of Fe2O3
To: A Mailing list for WIEN2k users 

> Dear all Wien users,
> Please help me.How can I proceed afm calculation of 
> Fe2O3? scf does not run with runafm. I have got a message 
> equivalent position not found 0.14807920 0.14807920 0.14807920 in 
> case.outputafminput file and case.inclmcopy file is also blank. 
> What is the wrong with the calculation? Is the structure file not 
> correct or anything else? 
> At first step I have taken the following structure file: 
> 
> Fe1: 0.14807920 0.14807920 0.14807920
> 0.85192080 0.85192080 0.85192080
> 0.64807920 0.64807920 0.64807920
> 0.35192080 0.35192080 0.35192080
> O 2: 0.94375200 0.55624800 0.25000000
> 0.55624800 0.25000000 0.94375200
> 0.25000000 0.94375200 0.55624800
> 0.05624800 0.44375200 0.75000000
> 0.44375200 0.75000000 0.05624800
> 0.75000000 0.05624800 0.44375200 
> Space group 167 R-3c
> After lstart this structure is changed to 
> case.structure_supergroup. Then I have adopted a new structure 
> file, which is given below:
> 
> Fe1: 0.14807920 0.14807920 0.14807920
> 0.85192080 0.85192080 0.85192080
> Fe2: 0.64807920 0.64807920 0.64807920
> 0.35192080 0.35192080 0.35192080
> O: 0.94375200 0.55624800 0.25000000
> 0.55624800 0.25000000 0.94375200
> 0.25000000 0.94375200 0.55624800
> 0.05624800 0.44375200 0.75000000
> 0.44375200 0.75000000 0.05624800
> 0.75000000 0.05624800 0.44375200 
> space groyup of the system 148 R-3
> Number of symmetry is 6, whereas in case.struct_supergroup it is 
> 12. 
> case.inst file is also modified with flipping. case.inst file 
> is given below (after flipping)
> Fe 1
> Ar 3
> 3, 2,2.0 N
> 3, 2,2.0 N
> 3, -3,2.5 N 
> 3, -3,0.0 N
> 4, -1,1.0 N
> 4, -1,0.5 N
> Fe 2
> Ar 3
> 3, 2,2.0 N
> 3, 2,2.0 N
> 3, -3,0.0 N 
> 3, -3,2.5 N
> 4, -1,0.5 N
> 4, -1,1.0 N
> O 3
> He 3
> 2, -1,1.0 N
> 2, -1,1.0 N
> 2, 1,1.0 N 
> 2, 1,1.0 N
> 2, -2,1.0 N
> 2, -2,1.0 N
> Please suggest.
> Swati.
> 
> 
_______________________________________________
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20071204/c747e656/attachment.html