[QE-users] Neb restart only working depending on prefix

[Ayestaran Latorre, Carlos]

Hello,

I was fiddling with the example01 provided for neb.x. The script provided 'run_example' includes three NEB calculations, the last of which uses an input file called 'asymmetric_H2+H.in'.

I was noticing that this very last calculation was working weirdly if I run it first from scratch and then use the restart (just changing the corresponding line in'run_example'): it doesn't seem to actually restart, and iterations count starts from 1 (instead of wherever it was left at in the previous run).

Weirdly enough, if I change the name of the prefix (e.g., "asymmetric_H2+H" to "asymmetric_H2+H_asdf"), and I do the same thing (run it from scratch and then from the start), now it does appropriately restart at whatever iteration it stopped in the previous run.

I'm a novice user and whatever error might be on my side, but I can't figure it out. I'm running the 6.3 version.

Carlos Ayestarán Latorre
PhD Imperial College London

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