Dear QE Users,
I am working on doped ZnO wurtzite, I am dopping with vanadium, I want to
calculate The magnetic anisotropy energy. so as to a procedure, I made an
SCF calculation than when I changed the calculation to nscf and adding:
lspinorb = .true.
noncolin = .true.
lforcet = .true.
nosym =
Thanks Paolo, I thought I solved this problem: previously I had a number
of "nested" directories for each surface I wanted to relax, i.e Surface3
was inside Surface 2, which was inside Surface 1, and Surface 1 was inside
the master directory. For each directory, I ran relaxation calculations
I am quite sure that restart under normally encountered conditions works,
although I cannot rule out that it may fail in some particular cases.
Apparently the *.wfc files produced by the code when stopping cleanly for
time limit are not there. You should have a look at the output of the
previous
There was a problem with the files I attached in my previous email, so I
will input them in here:
My input file:
* calculation = 'relax', restart_mode = 'restart', pseudo_dir =
