QE NEB v.6.5
Hello everyone,
I ran a NEB calculation and wanted to restart it with
restart_mode = 'restart'
CI_scheme='auto'
However, the calculation finishes immediately, and in the output I get
image energy (eV) error (eV/A) frozen
1 -56444.8993322 0.000000 F
2 -56444.6772938 0.000000 F
3 -56443.4926550 0.000000 F
4 -56444.9127763 0.000000 F
5 -56445.3797990 0.000000 F
climbing image = 3
All errors are zero, even though in 'prefix.path' the forces are clearly not
zero.
What am I doing wrong?
Also, why is the first and last image not frozen anymore? Shouldn't they be
kept fixed by default?
In a second test I used the output from 'prefix.crd' to restart the NEB
manually (from_scratch) and it is running fine.
Best,
Paul
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