[Wien] Problems of the query and convergence test about MAE calculation

[晨晨]

Dear WIEN2k experts and users,
 
 I am doing a calculation of Fe3Al cubic Magnetic anisotropy energy with GGA+U and SOC. I am a beginner of WIEN2k. The version is WIEN2k_21.1. 
 
Firstly, I have lowered the symmetry of case.struct by comparing the different magnetization directions. Then I executed the following commands for the convergence tests of RKMAX and k-mesh (-numk) :
 
init_lapw –b –vxc 13 –ecut -7.0 –rkmax XX –numk XXXXX –sp (changing the –rkmax and -numk)
 
init_so_lapw 
 
init_orb_lapw -orb 
 
runsp_lapw –so –orb
  In addition, I studied the following links for MAE calculation for the force theorem, but I have some questions about it. https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14849.htmlIn the above links, there are some description of convergence tests of EMAX and k-mesh, “Important: Increase Emax in case.in1 to a VERY large number (10 Ry), and test your results with respect to this EMAX. Increase the k-mesh (for the final low-symmetry struct file) to a very good one AND TEST the convergence. of your results.”I am not sure how EMAX and k-mesh convergence tests should be carried out. The Emax value is set in the init_so procedure, right? Then which procedure should be executed the convergence test? In addition, which data I should focus on and what are the convergence criteria. Thank you for your reply in advance.Best regardsYours Chen
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