[Wien] lapw7

[Gavin Abo]

The Wien2k userguide for case.in7(c) has "format(A3,1X,A3,1X,A5)" for 
the "switch iunit whpsi" line.

If you have

ABS ANG LARGE

The first A3 reads ABS (three places). The second format input 1X reads 
the one blank space (one place) between ABS and ANG.

For

RE  ANG LARGE

The A3 needs to read RE (two places) plus a space (one place) 
[http://zeus.theochem.tuwien.ac.at/pipermail/wien/2008-September/011475.html].

So check and make sure that there are exactly two blank spaces between 
RE and ANG.

On 1/14/2013 6:55 PM, Yundi Quan wrote:
> Hi,
> I used the following input file for lapw7. But I got an error message 
> saying 'ERROR: UNKNOWN UNITS OPTION'. In the userguide, units can be 
> ANG, AU or ATU. I tried all of them. But none of them worked. Can 
> anyone offer me any suggestions?
>
> 3D RTHO
> 0 0 0 2
> 3 0 0 3
> 0 3 0 3
> 0 0 3 3
> 141 141 141 25 25 25
> NO
> RE    ANG    LARGE
> 1 0
>
>
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