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 > > 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 >> >> >> _______________________________________________ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120702/226813f0/attachment.htm>