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Hi,<br><br> Do the following steps and it will work:<br><br>Step 1: Add case.indmc file. Here is a sample for calculating orbital moments for<br> two atoms. For the 1st atom it will calculate moment of d orbital and for<br> the 2nd atom it will calculate moments of p and d orbitals.<br><br>case.indmc<br>
-9. Emin cutoff energy<br>
2 number of atoms for which density matrix is calculated<br>
1 1 2 index of 1st atom, number of L's, L1<br> 2 2 1 2 index of 2nd atom, number of L's, L1<br>
1 3 r-index, (l,s)index<br>
<br><br>Step 2: Do scf calculations with spin-orbit<br> <br> runsp_lapw -so<br><br>Step 2: After SO calculation is converged do <br> <br> x lapwdm -c -so -up<br><br>The result will be in case.scfdmup<br><br> <br>Best,<br>Fhokrul<br><br><br><br><br><div>> Date: Fri, 29 Jul 2011 13:05:36 +0530<br>> From: swetarekharam@gmail.com<br>> To: wien-request@zeus.theochem.tuwien.ac.at; wien@zeus.theochem.tuwien.ac.at<br>> Subject: [Wien] Reg: orbital magnetic moment<br>> <br>> Dear User<br>> <br>> <br>> I am using WIEN2k and I got some error. I am trying to calculate the<br>> orbital magnetic moment and for that I am<br>> using the command to run the calculation with Spin orbit coupling like<br>> runsp_lapw -so -dm<br>> But after executing this command I am getting the error<br>> stop error: the required input file case.indmc for the next step could<br>> not be found<br>> please give suggestion in this regards<br>> --<br>> <br>> -- <br>> Swetarekha Ram,<br>> Research Scholar,<br>> Dept. of Physics,<br>> IIT Hyderabad.<br>> _______________________________________________<br>> Wien mailing list<br>> Wien@zeus.theochem.tuwien.ac.at<br>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<br></div> </div></body>
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