[Ifeffit] atoms crashes

Bruce Ravel bravel at bnl.gov
Fri Jun 3 09:10:20 CDT 2016


Your atoms.inp file works for me.

As I say *all* *the* *time* on this list and as I've explained clearly 
online 
(http://bruceravel.github.io/demeter/documents/SinglePage/bugs.html), 
you have to give me enough information to understand the problem.

When something crashes, I need to see the log file that is written so I 
can diagnose the problem.  Without that, I can't help.

B


On 06/03/2016 09:52 AM, Jesús Eduardo Vega Castillo wrote:
> Hello everyone,
>
> I have manually introduced the crystal structure of La4Fe3O10 into Atoms
>   and generated and .inp file. The structure contains 2 sites of La, 2
> sites of Fe and 4 sites of O.
> When I try to run Atoms from this file it crashes.
>
> This is the inp file:
>
> ## This Atoms file was generated by Demeter 0.9.24
> ## Demeter written by and copyright (c) Bruce Ravel, 2006-2015
>
> title = La4Fe3O10 (LSFC)
> space = I 4/m m m
> a     =   3.83900    b    =   3.83900    c     =  27.87050
> alpha =  90.00000    beta =  90.00000    gamma =  90.00000
> rmax  =   5.00000    core  = Fe1
> # polarization = 0.0  0.0  0.0
> shift =     0.00000    0.00000    0.00000
> atoms
> # el.     x           y           z        tag
>    La     0.00000     0.00000     0.56860   La1
>    La     0.00000     0.00000     0.70130   La2
>    Fe     0.00000     0.00000     0.00000   Fe1
>    Fe     0.00000     0.00000     0.13840   Fe2
>    O      0.00000     0.50000     0.13810   O1
>    O      0.00000     0.00000     0.06980   O2
>    O      0.00000     0.00000     0.21050   O3
>    O      0.00000     0.50000     0.00000   O4
>
> Any help would be appreciated.
>
> Yours,
>
> Jesús
>
>
>
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-- 
  Bruce Ravel  ------------------------------------ bravel at bnl.gov

  National Institute of Standards and Technology
  Synchrotron Science Group at NSLS-II
  Building 535A
  Upton NY, 11973

  Homepage:    http://bruceravel.github.io/home/
  Software:    https://github.com/bruceravel
  Demeter:     http://bruceravel.github.io/demeter/


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