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 &ions namelist should be simply ignored by a "scf"
calculation.
It may be that a set of atomic positions is "unlucky", even if it is
an experimentally determined one, and prevents convergence. If this is
the case, i.e., the calculation "dances" slightly above the
convergence threshold, it is often useful to perform a "relax"
calculations with a suitable but not too large number of scf steps
(let us say electron_maxstep=50), and a careful use of
scf_must_converge = .false., that may help the calculation to escape
from the unlucky atomic configuration.
HTH
Giuseppe
Quoting SOUMYAKANTA PANDA via users <[email protected]>:
Hi Carlos
Kindly remove tprnfor from &control and &ions 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 <[email protected]> wrote:
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
&control
calculation = 'scf',
restart_mode='from_scratch',
nstep=500
prefix='ZnO',
tprnfor = .true.
pseudo_dir = '/scratch/humberto/pseudos',
outdir='.',
/
&system
ibrav= 4, celldm(1)= 6.2153, celldm(3)=1.6135, nat=4, ntyp= 2
ecutwfc =30.0,ecutrho=240.0,
/
&electrons
electron_maxstep=200
mixing_mode = 'plain'
mixing_beta = 0.05
/
&ions
upscale=10
/
ATOMIC_SPECIES
Zn 65.38 zn_pbe_v1.uspp.F.UPF
O 15.99 o_pbe_v1.2.uspp.F.UPF
ATOMIC_POSITIONS crystal
Zn 0.3333 0.6667 0.0005
Zn 0.6667 0.3333 0.5005
O 0.3333 0.6667 0.3798
O 0.6667 0.3333 0.8798
K_POINTS automatic
5 5 3 0 0 0
i hope somebody can help me.
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