Correction to 2) You MUST omit the angles On Thu, May 12, 2016 at 10:34 AM, Dae Kwang Jun <[email protected]> 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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