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