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
University of Córdoba, Spain
Phone: +34 957 21 20 32
https://es.linkedin.com/in/davidlopezduran
_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
Via Salaria Km 29,300 - C.P. 10
I-00015 - Monterotondo Scalo (RM)
Mob (*preferred*) +39 373 7305625
Tel + 39 06 90672342 - Fax +39 06 90672316
E-mail: <giuseppe.matti...@ism.cnr.it>
_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
