Hi, all
I encountered strange outcome when studying CO/Fe(100). I am puzzled by the
output that applying ESM with field makes no difference. The inputs are shown
below. Any idea about the exactly same results?
Best
Jibiao Li
Yangtze Normal University
calculation =
Dear all,
I am a beginner user of QuantumEspresso.
I am trying to repeat the calculation of dipole correction found in the
following link:
https://christoph-wolf.at/2018/05/02/dipole-correction-in-quantum-espresso/
I could successfully (I guess so..) perform pw.x, pp.x and average.x calc.
Dear Experts,
I am facing a problem with point group symmetry error.Actually While doing
the vc-relax and scf calculation of Graphene, my relax.out and scf.out file
gives wrong point group information D_2h(mmm) rather than d3h(the correct
one) and even my scf.out and ph.out showing a wrong point
Dear Experts,
I am facing a problem in opening a PWscf output file for vc-relax in
Xcrysden. In the output file I am getting all the parameters zero when run
on server which are as follows:
Executing: sh /opt/apps/xcrysden/scripts/dummy.sh
/home/p20170414/MnF-Slab/MnF-slab-vc-relax.pw.out
Number