QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Inaoton on April 22, 2017, 08:34

Title: Lattice Constant (a) Vs Energy Curve for hexagonal structure
Post by: Inaoton on April 22, 2017, 08:34

Sir
       I have run a script for hexagonal structure by modifying the one given for fcc in http://docs.quantumwise.com/tutorials/initialize_from_a_converged_state/initialize_from_a_converged_state.html
      But i am not getting a converged state . Could you please check the script I have attached ? The log file is also attached.
      Thanks in advance.

Title: Re: Lattice Constant (a) Vs Energy Curve for hexagonal structure
Post by: Jess Wellendorff on April 24, 2017, 10:16

If you look through the script, you will see that it contains no lines beginning with "nlsave", which means the script was not designed to output any bulk configuration. The script just loops over lattice parameters, fits a parabola to the E(a) curve, and prints out the minimal-energy lattice constant at the very end, see the bottom lines of the log file. So the script works exactly as intended.