[Wien] Simultaeneous optimization of atomic coordinates with lattice parameters

 

shamik chakrabarti Wed, 12 Aug 2020 02:04:46 -0700

Dear Wien2k users,

                                I have edited the optimized.job by
uncommenting the following two lines for running simultaneous optimization
of atomic coordinates with a,b,c:

       runsp_lapw -nlvdw -ec 0.0001

      min -I -j "runsp_lapw -nlvdw -I -fc 1.0 -i 40 "

Is this method is correct?

Looking forward to hearing from you.

Thanks in advance

with regards,

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20373.html