Hello, I just finished some calculation with PBE/PBE+SO/mBJ+SO. I know that with mBJ we can not do force optimization. I know how to do force optimization with -SO
I have done PBE+mBJ calculation save_lapw -d case initso_lapw and fixed position for some atoms and then started min -j "run_lapw -ec xxx -cc xxx -fc x -i x" My first question: Is the above process is okay, can we do that? >From above method, my band gap is in the reasonable agreement with Experimental band gap (still optimization is going on). As we know the standard process for the mBJ is: 1.init_mbj_lapw 2. run_lapw -i 1 -NI 3. save_lapw ** 4. init_mbj_lapw 5. 0/1/2/3 6. run_lapw ....... So my second question: If we do a general mBJ and then do -SO calculation after save_lapw in mBJ directory then -so will be assumed from the step 6 only. What would be the effect of step 2 "run_lapw -i 1 -NI" (that have been done in the case of mBJ and the -SO assumed from step 6). >From above two question, I am not able to find a proper way to follow (mBJ)+(SO) or (mBJ+SO) We can do in two ways if I understood it correctly, first run an mBJ and then do scf with -SO is different then doing mBJ+SO in a single scf step. >From one we can relax the structure while from two we can not. Hope I have framed this draft in detail and you will be able to understand what I want to know. Sincerely Fatima
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