QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Inaoton on March 18, 2017, 15:24

Title: Optimization
Post by: Inaoton on March 18, 2017, 15:24

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?

Title: Re: Optimization
Post by: zh on March 19, 2017, 06:39

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.

Title: Re: Optimization
Post by: Inaoton on March 21, 2017, 07:23

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

Title: Re: Optimization
Post by: zh on March 21, 2017, 09:54

Yes, you are right.

Title: Re: Optimization
Post by: Inaoton on March 21, 2017, 10:06

Thank you Sir