[Pw_forum] ATOMIC_POSISTIONS nonexistent when using space groups

[Dae Kwang Jun]

Correction to 2) You MUST omit the angles

On Thu, May 12, 2016 at 10:34 AM, Dae Kwang Jun <jdaekwang at gmail.com> wrote:

> Dear Giovanni Cantele,
>
> You are right. Thank you very much. Also, for future reference:
>
> 1) You must specify the Wyckoff letter. I tried using all three
> coordinates without the letter. E.g.
>
> Zn    0.3333   0.6667   0.000
> O     0.3333   0.6667  0.3825
>
> This yielded me the error :
>
>      from cdiaghg : error #       136
>      S matrix not positive definite
>
> 2)  You must not omit the angles of the lattice if you are using
> A,B,C,cosab, cosac,cosbc input option in &SYSTEM.
>
> 3)  I noticed that my title is misleading. It is an error that I got, but
> I was able to correct it. I forgot to change the title before sending it
> for this error. I apologize.
> In my case, ATOMIC_SPECIES nonexistent was caused by a tab or space before
> the element. E.g.
>
>
>       Zn   2b    0.0        caused the error
> Zn     2b    0.0            does not cause the error.
>
>
> Sincerely,
>
>
> Dae Kwang Jun
>
>
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