[QE-users] no geometry information at the end

[Giuseppe Mattioli]

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 dlduran at 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
>
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GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
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E-mail: <giuseppe.mattioli at ism.cnr.it>