Dear all, I'm trying to run a NEB calculation with a graphene 8x8 supercell, at the Gamma point, using QE 6.2. When the NEB is run with
K_POINTS gamma
or with
K_POINTS automatic
1 1 1 0 0 0
I get this davcio error (and others similar when run in parallel) after the
first iteration:
Error in routine davcio (10):
error while reading from file
"/marconi_scratch/userexternal/mrefiore/test/neb8x8/neb8x8_8/neb8x8.wfc16".
I'll attach to this email my input file.
Thank you all in advance for your help and attention.
Best regards,
Michele Re Fiorentin
--
Michele Re Fiorentin, PhD
Istituto Italiano di Tecnologia (IIT)
Center for Sustainable Future Technologies @ PoliTO
Corso Trento, 21
10129 Torino (Italy)
Tel.: +39 011/5091904
email: [email protected]
neb8x8.in
Description: Binary data
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