Plotting Band structure and DOS (DFT) in the same graph using GNUPLOT

graph script : drive.google.c...

[@hamzaallal1867]

Thank you, thank you, and thank you.

[@hilalkucuk5]

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-76]

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.

[@melonlord8972]

Thanks

[@SkanderTALEBHACINE]

thanks

[@abedali9310]

good

[@SkanderTALEBHACINE]

could you please somethings about the convergence tests for RMT also for other parameters, thanks again

[@rejectedtutor2838]

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

[@SkanderTALEBHACINE]

@@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

[@rejectedtutor2838]

​@@SkanderTALEBHACINE i went through this problem before. For me i just reduce the RMT reduction. 0% is enough for me.

[@SkanderTALEBHACINE]

@@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

[@linu9249]

plz provide that script file