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

[Dat Do]

Thank you professor Blaha,
I followed your instruction to modified the symmetry procedure and it
worked.

Problem with ifort 12 is not the case because I am using version ifort 11.

Best,

> *Peter Blaha* pblaha at theochem.tuwien.ac.at
> <wien%40zeus.theochem.tuwien.ac.at?Subject=Re%3A%20%5BWien%5D%20x%20symmetry%20-up%20ERROR%3A%20negative%20position%20in%20rstruc&In-Reply-To=%3C4DC0EE22.7060705%40theochem.tuwien.ac.at%3E>
> *Wed May 4 08:11:46 CEST 2011*
>
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> ------------------------------
>
> 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 ..
>
>
------
Dat Thanh Do
Graduate student,
Physics and Astronomy Department, Michigan State University,
East Lansing, Michigan, 48824, US.
Email: dodat at msu.edu
-----------------------------------------------------------------------------------------


On Wed, May 4, 2011 at 12:23 AM, Dat Do <dodat at msu.edu> wrote:

> 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
>
> -----------------------------------------------------------------------------------------
>
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