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> > ----------------------------------------------------------------------------------------- > > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- ----------------------------------------- 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 -----------------------------------------