[ase-users] Problem Restarting Constrained Relaxation with Vasp Calculator

[Eric Hermes]

On Mon, 2017-10-16 at 15:17 +0000, Dennis Trujillo wrote:
> I am using Vasp 5.4.1, attached is the CONTCAR, 
> 

I can't reproduce this error. It is not related to constraints, but
rather the atomic reordering the the VASP calculator does internally to
make all atoms of the same kind contiguous. The error message indicates
that the geometry file being read has fewer than 41 atoms, but the file
you have attached indeed has 42 atoms. Are you sure you have sent the
correct CONTCAR file? Could you attach the ase-sort.dat file found in
the same directory? Those two files seem to be mismatched.

Eric

> 
> 
> > On Oct 16, 2017, at 11:07 AM, Eric Hermes via ase-users <ase-users@
> listserv.fysik.dtu.dk> wrote:
> > 
> > On Mon, 2017-10-16 at 10:59 -0400, Dennis Trujillo via ase-users
> wrote:
> >> Hello *, 
> >> 
> >> I am having trouble restarting a Vasp relaxation with constrained
> >> atoms; I am not sure if ase.io is designed to read in a
> constrained
> >> POSCAR (i.e. with TTT, or etc. appended to the atomic position). I
> am
> >> using ASE version 3.15.0, on python 3.5.2. ASE gives me the
> following
> >> error, 
> >> 
> >>>>> calc=Vasp(restart=True) 
> >> Traceback (most recent call last):
> >>   File "<stdin>", line 1, in <module>
> >>   File "/users/dptru/.local/lib/python3.5/site-
> >> packages/ase/calculators/vasp/vasp.py", line 53, in __init__
> >>     self.restart_load()
> >>   File "/users/dptru/.local/lib/python3.5/site-
> >> packages/ase/calculators/vasp/vasp.py", line 190, in restart_load
> >>     atoms = ase.io.read('CONTCAR', format='vasp')[self.resort]
> >>   File "/users/dptru/.local/lib/python3.5/site-
> >> packages/ase/atoms.py", line 954, in __getitem__
> >>     atoms.arrays[name] = a[i].copy()
> >> IndexError: index 40 is out of bounds for axis 1 with size 40
> > 
> > We will need more information to help debug this issue. ASE does
> > support reading/writing constraints from/to VASP geometry files
> > (POSCAR, CONTCAR). Can you please attach the CONTCAR file that is
> being
> > read here? Also, what version of VASP are you using?
> > 
> > Eric
> > 
> >> 
> >> Any help is appreciated, 
> >> 
> >> -Dennis
> >> _______________________________________________
> >> ase-users mailing list
> >> ase-users at listserv.fysik.dtu.dk
> >> https://listserv.fysik.dtu.dk/mailman/listinfo/ase-users
> > 
> > _______________________________________________
> > ase-users mailing list
> > ase-users at listserv.fysik.dtu.dk
> > https://listserv.fysik.dtu.dk/mailman/listinfo/ase-users
>