Dear Prof. Blaha, thanks for the reply. When can we expect to download the new version of the code ?
regards /Soumyajyoti On Mon, Jul 16, 2012 at 12:33 PM, Peter Blaha <pblaha at theochem.tuwien.ac.at>wrote: > The problem is in x_lapw > > in the section joint: > > the definition of unit 23 and 24 should have an "UNKNOWN" instead of "OLD" > > 23,'${scratch}$file.symmat1$**updn' , 'UNKNOWN','FORMATTED', 0 > 24,'${scratch}$file.symmat2$**updn' , 'UNKNOWN','FORMATTED', 0 > > The new version will have fixed this. > > > Am 02.07.2012 22:28, schrieb Gavin Abo: > > I think there is possibly a bug in SRC_joint that tries to open >> "Fe.symmat1up", which seems to only be created by optic if xcmd = 1. >> Probably, the code has to be modified to >> create a blank file in SRC_optic or a condition to prevent the open may >> need to be added for when xcmd = 0. >> >> Developers, can you please look into it? >> >> You could create a blank "Fe.symmat1up" and rerun x joint for the time >> being. >> >> On 7/2/2012 12:31 PM, Gavin Abo wrote: >> >>> Try applying the fixed "opticpara_lapw " file at: >>> >>> http://zeus.theochem.tuwien.**ac.at/pipermail/wien/2012-** >>> June/017036.html<http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-June/017036.html> >>> >>> On 7/2/2012 11:52 AM, soumyajyoti haldar wrote: >>> >>>> Dear wien2k Developers, users and Prof. Blaha, >>>> >>>> I have one following questions / problems >>>> >>>> I am trying to do a test calculation of magneto-optic kerr effect with >>>> Fe. >>>> I am using latest wien2k version compiled with intel composer-2011.3.174 >>>> I am using following chain of commands witk k-point parallel option >>>> >>>> 1. runsp_lapw -p -i 100 -ec 0.000001 -cc 0.001 -NI >>>> 2. save_lapw >>>> 3. initso_lapw >>>> 4. runsp_lapw -p -so -dm -i 100 -ec 0.000001 -cc 0.001 -NI >>>> 5. Edit case.in2c file to change TOT to FERMI >>>> 6. runsp_lapw -p -so -s lapw1 -e lcore >>>> 7. x opticc -p -so -up >>>> 8. x joint -p -up >>>> >>>> Everything runs perfectly upto command 7. but when I run x joint -p -up >>>> then I got the following error >>>> >>>> 'JOINT' - can't open unit: 23 >>>> 'JOINT' - filename: Fe.symmat1up >>>> 'JOINT' - status: OLD form: FORMATTED >>>> >>>> After successful completion of 7th command I have only following file >>>> with symmat >>>> >>>> >>>> shaldar at pc-194-149:~/WIEN2k/**Fe.error$ ls Fe.symmat* >>>> Fe.symmat_11up Fe.symmat_21up Fe.symmat_31up Fe.symmat_41up >>>> Fe.symmat_51up Fe.symmat_61up Fe.symmatup >>>> Fe.symmat_12up Fe.symmat_22up Fe.symmat_32up Fe.symmat_42up >>>> Fe.symmat_52up Fe.symmat_62up >>>> >>>> I am using following .machine file >>>> >>>> 1:localhost >>>> 1:localhost >>>> 1:localhost >>>> 1:localhost >>>> granularity:1 >>>> extrafine:1 >>>> >>>> I am attaching the struct file I used to start the calculation from >>>> step 1. >>>> If anyone can help where I am doing wrong then it will be helpful. >>>> >>>> thanks and regards >>>> >>>> >>>> -- >>>> Soumyajyoti Haldar, PhD Student >>>> >>>> Department of Physics and Astronomy, Materials Theory >>>> ?ngstr?m Laboratory, Office ?13235 | Uppsala University >>>> Box 516, SE-75120, Uppsala, SWEDEN >>>> >>>> Phone: (+46) 18 471 5860 >>>> Mobile: (+46) 070 0399 394 >>>> http://www.physics.uu.se/en/**page/soumyajyoti-haldar<http://www.physics.uu.se/en/page/soumyajyoti-haldar> >>>> >>>> >>>> ______________________________**_________________ >>>> Wien mailing list >>>> Wien at zeus.theochem.tuwien.ac.**at <Wien at zeus.theochem.tuwien.ac.at> >>>> http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> >>>> >>> >>> >>> >> >> >> >> ______________________________**_________________ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.**at <Wien at zeus.theochem.tuwien.ac.at> >> http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> >> >> > -- > > P.Blaha > ------------------------------**------------------------------** > -------------- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 > Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/** > theochem/ <http://info.tuwien.ac.at/theochem/> > ------------------------------**------------------------------** > -------------- > > > > > ______________________________**_________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.**at <Wien at zeus.theochem.tuwien.ac.at> > http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> > -- Soumyajyoti Haldar, PhD Student Department of Physics and Astronomy, Materials Theory ?ngstr?m Laboratory, Office ?13235 | Uppsala University Box 516, SE-75120, Uppsala, SWEDEN Phone: (+46) 18 471 5860 Mobile: (+46) 070 0399 394 http://www.physics.uu.se/en/page/soumyajyoti-haldar -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120716/33a34a9b/attachment.htm>