ABINIT Discussion Forums

Calculation can be continued based on the last completed dataset, if you have 5 datasets in total and 2 completed, and then crashed calculating the 3rd dataset, you can launch the continuing jobs using setting in input file:
ndataset 3
jdtset 3 4 5
abinit will automatically go on the jobs.

casjxm

Hello everyone, I'm trying the spin tutorial about fcc Fe (antiferromagnetic) I use gz2.py to calculate the magnetic moment of Fe atoms in the file tspin_2o_DEN, but it gives the error information like this: Number of atoms = 2 Atomic coordinates [['0.000000E+00', '0.000000E+00', '0.000000E+00'], ['...