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* > > - Previous message: [Wien] x symmetry -up ERROR: negative position in > rstruc > <http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-May/014607.html> > - Next message: [Wien] Problem with "Volumen Optimization " > <http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-May/014611.html> > - *Messages sorted by:* [ date > ]<http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-May/date.html#14608> [ > thread > ]<http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-May/thread.html#14608> > [ > subject > ]<http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-May/subject.html#14608> > [ > author > ]<http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-May/author.html#14608> > > ------------------------------ > > 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 > > ----------------------------------------------------------------------------------------- > -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110506/4b5ed19b/attachment.htm>