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

[Dennis Trujillo]

I am using Vasp 5.4.1, attached is the CONTCAR, 

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> On Oct 16, 2017, at 11:07 AM, Eric Hermes via ase-users <ase-users at 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
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> 
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