​dear all
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 optimizatiation consisting of several
isolated volume can converge but for one running program it dos not work.
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