[Wien] x symmetry -up ERROR: negative position in rstruc
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%20rstrucIn-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 0.000 0.500 0.250 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
[Wien] x symmetry -up ERROR: negative position in rstruc
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/20110504/fd2ad98c/attachment.htm -- next part -- A non-text attachment was scrubbed... Name: _mnt_home_dodat_job_wien2k_Fe2VAl_Fe2VAl.struct Type: application/octet-stream Size: 6190 bytes Desc: not available URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110504/fd2ad98c/attachment.dll
[Wien] x symmetry -up ERROR: negative position in rstruc
Thanks for the report. I can confirm the problem with your struct file (and ifort 12 ?? bug ??). Although the coordinates are printed as: 17 0.000 0.500 0.250 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 -
