[Wien] x symmetry -up ERROR: negative position in rstruc

[Peter Blaha]

Thanks for the report. I can confirm the problem with your struct file
(and ifort 12 ?? bug ??).

Although the coordinates are printed as:
    17      0.0000000      0.5000000      0.2500000
a print* statements reveals that it is -1.xxxd-18 (instead of zero).
Thus the following "if" statement stops the calculations.

Fix: replace in SRC_symmetry/rstruct.f   the following line with:

       if(pos(k1,i).lt.0.d0) stop 'ERROR: negative position in rstruc. Please report '
by
       if(pos(k1,i).lt.-1.d-7) stop 'ERROR: negative position in rstruc. Please report '

and recompile:

make
cp symmetry ..



Am 04.05.2011 06:23, schrieb Dat Do:
> Dear wien users,
> I'm trying to generate struct file for defect by doing the following procedure:
> 1. start with primitive unit cell
> 2. run supercell command to generate 2x2x2 F supercell
> 3. split two atom (I would like to have two defects)
> 4. run x sgroup and copy the case.struct_sgroup to case.struct
> 3. run initiate as usual.
> 4. Error occurred at the command: x symetry -u with the message: "ERRO: negative position in rstruc. Please report"
>
> Do you have any idea why that happened and how to avoid it.
> Thanks in advanced,
> ps: My system info is:
> 1. Wien2k 2011.1(Apr 2011) serial version.
> 2. Machine: HP ProLiant DL160 G6 with 8 Intel Xeon (Nehalem) cores and 24GB of memory
>
> I attach here the struct file.
> ------
> Dat Thanh Do
> Graduate student,
> Physics and Astronomy Department, Michigan State University,
> East Lansing, Michigan, 48824, US.
> Email: dodat at msu.edu <mailto:dodat at msu.edu>
> -----------------------------------------------------------------------------------------
>
>
>
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-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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