[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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