Dear QE Users,
I am attempting to convert a crystallographic information file using the
cif2qe.sh shell, I am getting some errors which I could not find in the
previous PW_forum, which are also not in the cif nor shell file.
Commands I have used: ./cif2qe.sh [filename] and ./cif2qe.sh [filename
Dear Giuseppe,
Many thanks for your quick response. As you have correctly guessed, the system
is an organic material (fluorinated graphene). From U=0 to 3.4, M is increasing
gradually up to the expected value, M remains constant till U=3.6 eV, then by
increasing U, again M is reduced very soon
Dear F. Marsusi
First of all you are not providing any detail of your system, so we cannot even
guess what is "natural" for it.
However, you are using the Hubbard U correction in a semiempirical way, and
there is therefore no way to choose the U value but that reproducing some
measured paramete
Dear all,
By GGA+U as implemented in QE, the correct magnetization (M) and band gap was
obtained. The correct U value for each atom was obtained by intensive step by
step runs to reach gradually the experimental M value, and therefore band gap.
All results are OK till now (the U value itself al
