[Pw_forum] ATOMIC_POSISTIONS nonexistent when using space groups

Dae Kwang Jun jdaekwang at gmail.com
Thu May 12 03:34:48 CEST 2016

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.


Dae Kwang Jun
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