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

[Dennis Trujillo]

I tried to reproduce the error again myself and it seems to work now strangely enough. Is it possible to have the restarted calculation write to the original trajectory file?


> On Oct 16, 2017, at 11:40 AM, Eric Hermes via ase-users <ase-users at listserv.fysik.dtu.dk> wrote:
> 
> On Mon, 2017-10-16 at 15:37 +0000, Dennis Trujillo wrote:
>> Here is the ase-sort.dat, 
>> 
> 
> Please keep replies on-list.
> 
> As I suspected, these two files match, and should not lead to the error
> message you are seeing. Can you please verify that this error is
> reproducible with the exact CONTCAR and ase-sort.dat files you sent me
> in the directory? Also, please share your Python script that is running
> this calculation. If you are modifying the CONTCAR or ase-sort.dat
> files after your initial calculation but before your restart=True
> calculation, that could cause this issue.
> 
> Eric
>> 
>> 
>>> On Oct 16, 2017, at 11:33 AM, Eric Hermes via ase-users <ase-users@
>> listserv.fysik.dtu.dk> wrote:
>>>  
>>> 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
>>>>  
>>>  
>>> _______________________________________________
>>> 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