No, the geometry is printed at each optimization step
Paolo
On 5/25/23 13:55, dldu...@uco.es wrote:
Dear Giuseppe,
Thanks for your kind reply.
I am aware that I am far for any convergence criteria. I just want to
have a geometry output, just a "template" of that geometry (I am also
working
with another code and I wish to compare). My question is: do I have to
reach a minimum convergence so that QE printed out the geometry?
Thanks again, David.
Giuseppe Mattioli <giuseppe.matti...@ism.cnr.it> escribió:
Dear David
Preliminary note: your convergence criteria
etot_conv_thr = 1e-1
forc_conv_thr = 1e-1
ecutwfc = 10.0
ecutrho = 40.0
are *extremely* far from any sensible threshold and not suitable for a
production run.
Regarding your question, you have asked for 2 scf steps and two
geometry/cell steps.
nstep = 2
electron_maxstep = 2
The code prints a *Final* geometry after reaching all convergence
criteria, which are likely not met after two steps.
HTH
Giuseppe
Quoting dldu...@uco.es:
Dear all,
I'm working with a perovskite, doing preliminary calculations. That
calculations are not needed to be converged, but at least to work
properly for further optimization. I'm trying to do a vc-relax in the
perovskite, in order to obtain the optimal geometry. However, at the
end, I don't have any geometry information. I have made it with
silicon, for instance, and it works.
This is my .in:
&CONTROL
calculation = 'vc-relax'
outdir = '/tmp/'
pseudo_dir = '/home/dlduran/ENERGIAS_RENOVABLES/PSEUDOPOTENCIALES/'
etot_conv_thr = 1e-1
forc_conv_thr = 1e-1
nstep = 2 ! default = 50
/
&SYSTEM
ibrav = 2
a = 12.16160
nat = 114
ntyp = 5
ecutwfc = 10.0
ecutrho = 40.0 ! it should be 4*ecutwfc
/
CELL_PARAMETERS angstrom
6.080800000000000 -4.098100000000000 0.000000000000000
6.080800000000000 4.098100000000000 0.000000000000000
-0.461178449508037 0.000000000000002 31.372210470378228
&ELECTRONS
electron_maxstep = 2 ! default = 100
/
&IONS
/
&CELL
cell_dofree='ibrav'
/
ATOMIC_SPECIES
Br 79.90400 Br.pbe-dn-kjpaw_psl.1.0.0.UPF
C 12.01060 C.pbe-n-kjpaw_psl.1.0.0.UPF
Pb 207.20000 Pb.pbe-dn-kjpaw_psl.1.0.0.UPF
H 1.00750 H.pbe-kjpaw_psl.1.0.0.UPF
N 14.00650 N.pbe-n-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS crystal
Pb 0.455590000000000 0.064090000000000 0.036750000000000
...
H 0.536420000000000 0.733040000000000 0.949580000000000
K_POINTS (automatic)
1 1 1 1 1 1
Any help is kindly appreciated ...
Best regards, David.
--------------------------
David López Durán
Department of Physics
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--------------------------
David López Durán
Department of Physics
University of Córdoba, Spain
Phone: +34 957 21 20 32
https://es.linkedin.com/in/davidlopezduran
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