P.S.
The presence of tprnfor should not affect convergence of the scf
iterations. It may be useful for convergence purposes to calculate
forces on ions (tprnfor) and stress (tsress) at the end of a converged
scf cycle. The namelist should be simply ignored by a "scf"
calculation.
It
Dear Carlos
Remember to add your affiliation in your posts, please.
Your structure is correct. Without knowing more about your run (at
least the code version) and your output, it is impossible to say much
more. However, note that an "scf" (i.e., single-point) calculation is
different
Hi Carlos
Kindly remove tprnfor from and tag from your input file and
try to converge it.
Regards,
Soumyakanta Panda
Research Scholar
Nano Magnetism and Magnetic Materials Laboratory
IIT Bhubaneswar, India
On Wed, May 12, 2021 at 5:13 AM Carlos Rocha wrote:
> I am new to QE and its tools. I
I am new to QE and its tools. I am executing an SCF calculation with pw.x
of the hexagonal ZnO and I don´t know what's wrong with my input file
because it don`t converge. the output said that cards /*& ions *and
*upscale=10
*are ignored.
Input
calculation = 'scf',
