Sometimes, the forces block has an additional warning 'negative rho' which shifts forces.
Then we should scan more lines and pass the warning in qeio. That's why there is a starts with 'atoms' test.
Otherwise we would get empty list elements which then produce an error later when converting:
jochym
commented
7 years ago
Hi Pawel,
Sometimes, the forces block has an additional warning 'negative rho' which shifts forces. Then we should scan more lines and pass the warning in qeio. That's why there is a starts with 'atoms' test. Otherwise we would get empty list elements which then produce an error later when converting:
'atom_forces' into 'forces'
for the calculator implemented properties..