Optimization

[Inaoton]

Hello,
             I have the structure of a crystal with experimental lattice parameters. I have the k_points and the Density Cut off.
1. How can i  optimize the crystal(bulk configuration)  using LBFGS optimizer method to get the optimized lattice parameters ?
2. Do I need to constrain the lattice vectors?
3. Do I need to apply an isotropic pressure?

[zh]

1. Look at the manual :
http://docs.quantumwise.com/manuals/Types/OptimizeGeometry/OptimizeGeometry.html#optimizegeometry-f

With the default values for
"target_stress" , "constraints", and "optimizer_method" in OptimizeGeometry().
2. No.
3.  No.

[Inaoton]

Thanks for the reply,
                          Since i am not applying pressure , i need not to constrain bravais lattice . Am I right?

[zh]

Yes, you are right.

[Inaoton]

Thank you Sir