Thanks a lot for the explanation. Firstly you are making scf calculation. I wonder, should we find optimized coordination and then calculate scf, nscf using these optimized cordinations?
@grogmarsh-763 жыл бұрын
This depends, the ground state is normally what you care about. in general, yes, optimize first then run SCF. the only time you wouldn't is if you are looking at excited or transition states.
@melonlord89723 жыл бұрын
Thanks
@SkanderTALEBHACINE4 жыл бұрын
thanks
@abedali93103 жыл бұрын
good
@SkanderTALEBHACINE4 жыл бұрын
could you please somethings about the convergence tests for RMT also for other parameters, thanks again
@rejectedtutor28384 жыл бұрын
i do it manually such as: 1. change RMT 2. run initialization 3. run scf 4. copy the total energy 5. repeat for different RMT until the energy converge 6. plot energy vs RMT graph
@SkanderTALEBHACINE4 жыл бұрын
@@rejectedtutor2838 Sometimes when we choose (without convergence test) an RMT it goes good in initialisation also in minimization but when I try to do volume optimization for -5 and 0 Ihave no problem but I get problems with -10 and +5 , please what I have to do with this to get the energy parabola versus energy thanks
@rejectedtutor28384 жыл бұрын
@@SkanderTALEBHACINE i went through this problem before. For me i just reduce the RMT reduction. 0% is enough for me.
@SkanderTALEBHACINE4 жыл бұрын
@@rejectedtutor2838 the problem with 0% reduction of the RMT I can't do the volume optimization (only for -5 and 0 can't have a parabola !) so I also changer the RMT reduction from 0% to 60% but the problem persists (the wien2k stopped at 1st or 2nd cycle LAPW0 STOP), please wanna your help, if you have a private mean to contact you thanks anyway