Siesta

NEB calculations

Asked by rezabma

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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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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