Dear users,
The processes to use the 'force theorem' are (i) converge calculation without s-o (ii) using converged non s-o calculation run lapwso, lapw2up/dn for M along symmetry directions. Anisotropy is then given by differences of [:SUMup + :SUMdn] for M along say [001] and [100]. I want to make sure if my understanding is correct. My understanding is (1) do spin polarization calculation first, (2) do LS-coupling calculation with specific spin directions. (3) take the sum of eigenvalues and compare them. Then the difference of the sum of eigenvalues are in Ryd units? And I used k-points of 10,000 for this test run. I want to make sure how many k-points "usuallly" needed for tetragonal two atoms structures. Thank you in advance. All my best, Jihoon Park -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110610/9cada08a/attachment.htm>