[Wien] Volume optimization and Struct File

[Stefaan Cottenier]

> 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?

Lattice parameters in case.struct are changed one after the other, to 
assume the values you have specified during 'x optimize'. If you want to 
do a final calculation for the optimized case, you have indeed to put 
the values from case.outputeos into case.struct.

Stefaan