Dear Gavin, Thanks for your suggestion. I am already using the fixed opticpara_lapw. after creating blank "Fe.symmat1.up" and "Fe.symmat2up" x joint is running.
On Mon, Jul 2, 2012 at 10:28 PM, Gavin Abo <gsabo at crimson.ua.edu> wrote: > 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 listWien at > zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > > > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > 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/20120703/67037313/attachment.htm>