Author Topic: Global minimum for bulk-reg  (Read 2950 times)

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Offline GJK

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Global minimum for bulk-reg
« 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???

Offline Ulrik G. Vej-Hansen

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Re: Global minimum for bulk-reg
« Reply #1 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.