[QE-users] Restart NEB with CI returns zeroed forces

[Schwarz Dr., Paul (FTI)]

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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