[Wien] charge fluctuation problem
Seyyed Amir Abbas Emami
a.a.emami at birjand.ac.ir
Tue Jun 23 19:16:20 CEST 2015
dear WIEN2K users
I am working on Mn2NbAs compound. I can volume optimize the structure successfully and then obtain equilibrium lattice parameter. But i have a problem when i want to run the compound with the equilibrium lattice parameter. actually the charge convergence fluctuate around 0.02 and changes and after more than 250 iteration do not converge. Also i used the following command:
runsp_lapw -cc 0.0001 -i 3000 -NI
How could it possible that the volume optimization consisting of several isolated volume can converge but for one running program it dos not work.
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