<div class="gmail_quote">Dear wien2k Developers, users and Prof. Blaha,<br><br>I have one following questions / problems <br><br>I am trying to do a test calculation of magneto-optic kerr effect with Fe. <br>I am using latest wien2k version compiled with intel composer-2011.3.174<br>
I am using following chain of commands witk k-point parallel option <br><br>1. runsp_lapw -p -i 100 -ec 0.000001 -cc 0.001 -NI<br>2. save_lapw <br>3. initso_lapw<br>4. runsp_lapw -p -so -dm -i 100 -ec 0.000001 -cc 0.001 -NI<br>
5. Edit case.in2c file to change TOT to FERMI<br>6. runsp_lapw -p -so -s lapw1 -e lcore<br>7. x opticc -p -so -up<br>8. x joint -p -up<br><br>Everything runs perfectly upto command 7. but when I run x joint -p -up <br>then I got the following error <br>
<br> 'JOINT' - can't open unit: 23 <br> 'JOINT' - filename: Fe.symmat1up <br> 'JOINT' - status: OLD form: FORMATTED <br>
<br>After successful completion of 7th command I have only following file with symmat<br><br><br>shaldar@pc-194-149:~/WIEN2k/Fe.error$ ls Fe.symmat*<br>Fe.symmat_11up Fe.symmat_21up Fe.symmat_31up Fe.symmat_41up Fe.symmat_51up Fe.symmat_61up Fe.symmatup<br>
Fe.symmat_12up Fe.symmat_22up Fe.symmat_32up Fe.symmat_42up Fe.symmat_52up Fe.symmat_62up<br><br>I am using following .machine file <br><br>1:localhost<br>1:localhost<br>1:localhost<br>1:localhost<br>granularity:1<br>
extrafine:1<br><br>I am attaching the struct file I used to start the calculation from step 1. <br>If anyone can help where I am doing wrong then it will be helpful. <br><br>thanks and regards <br><span class="HOEnZb"><font color="#888888"></font></span><br>
</div><br>-- <br>Soumyajyoti Haldar, PhD Student<br>
<br>Department of Physics and Astronomy, Materials Theory<br>
Ångström Laboratory, Office Å13235 | Uppsala University<br>
Box 516, SE-75120, Uppsala, SWEDEN<br>
<br>
Phone: (+46) 18 471 5860<br>
Mobile: (+46) 070 0399 394<br><a href="http://www.physics.uu.se/en/page/soumyajyoti-haldar" target="_blank">http://www.physics.uu.se/en/page/soumyajyoti-haldar</a><br>