QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: GJK on July 14, 2016, 15:07

Title: Global minimum for bulk-reg
Post by: GJK on July 14, 2016, 15:07

Hi,

The total energy of a functionalized carbon system of mine was obtained as follows.

total energy with k points 150 and mesh cut-off 350= -12053.11237 eV
total energy with k points 150 and mesh cut-off 350 after creating bond length change= -12053.12018 eV
Is it under global minimum???

Title: Re: Global minimum for bulk-reg
Post by: Ulrik G. Vej-Hansen on July 14, 2016, 16:06

Have you done a structure optimization? It is not possible to tell whether it is at the global minimum from just the data in your post, so please provide also the script you have used.