[Wien] problem with joint program
soumyajyoti haldar
shaldar.mail at gmail.com
Mon Jul 2 19:52:00 CEST 2012
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
Ångström Laboratory, Office Å13235 | 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
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