[Wien] Volume optimization and Struct File

[Judy Cherian]

Hello All,

I am working with the TiC example in the user guide. I run the StructGen
command, the SCF calculations and then do the volume optimization. I notice
that the case.struct file changes after volume optimization, however the
lattice parameter in case.struct file doesn't match up with the optimized
lattice parameter that is given by the .outputeos file.  If we want to
perform further calculations using a volume optimized structure, are we
supposed to use the updated case.struct file that the program creates, or do
we need to manually edit the case.struct file to provide the optimized
lattice parameter given in the .outputeos file?


Judy Cherian

Graduate Student
Florida State University/NHMFL
Tallahassee, FL
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