QuantumATK Forum

QuantumATK => Scripts, Tutorials and Applications => Topic started by: fly on June 29, 2010, 05:35

Title: Script for exporting Force constants matrix
Post by: fly on June 29, 2010, 05:35

I am eager to get the script for exporting Force constants matrix after geometry optimization. who can help me?
 ??? :'(

Title: Re: Script for exporting Force constants matrix
Post by: zh on June 30, 2010, 03:12

The force on each atom can be printed out easily by calling "calculateAtomicForces(self_consistent_calculation = scf)". You can manually collect all of them and construct the force constant matrix using the free code named "PHON"(http://www.homepages.ucl.ac.uk/~ucfbdxa/phon/ (http://www.homepages.ucl.ac.uk/~ucfbdxa/phon/))