[Wien] spin orbital error

[Hong Jiang]

You need to replace NX and NX1 by the actual number of atoms to which 
relativistic local orbital basis functions ( p_{1/2} ) are added and 
their indexes. If your system don't have very heavy elements (e.g. 5f 
elements), you can just replace NX by 0 and neglect the line with NX1,


On 08/08/2009 10:37 AM, ??? wrote:
> Dear you,
>
> I want to calculate Magnetic Anistropy Energy.
> So, I tried to calculate spin orbital. But everytime I get this error
> : input conversion error, unit 5, file/home/wien/wiendata/aaaaa/aaaaa.inso
>
> The file is the followings,
>
> 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 do not understand what "unit 5", "NX", and "0 0 0 0 0" mean.
> I want to know what the problem is...
> I have tried for 6 hours, but I cannot figure out what the wrong is.
> If you know why I get this error, please please send me an e-mail.
>
>
>
> All my best,
>
> Jihoon Park
> ------------------------------------------------------------------------
>
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