NEB calculations

Asked by rezabma on 2019-05-16

Dear Developers,
As you know, neb calculations need lua5.3 and flook instalation. Do you have any program to develop SIESTA to contain NEB calculation without any flook/lua similar to OPENMX?
ASE has NEB calculation for siesta, but one should prepare its data manually.

Thanks
Reza

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Siesta Edit question
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Last query:
2019-05-16
Last reply:
2019-05-21
Nick Papior (nickpapior) said : #1

Currently there is a prototype NEB calculation utility in Util/SiestaSubroutine/ProtoNEB which requires some coding.

There is no official implementation of NEB directly in Siesta.

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