[Wien] force theorem
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
[Wien] Force theorem for MAE
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/20110606/d10062dc/attachment.htm
