[DFTB-Plus-User] latticeOpt_error

[keshtan]

On 2024-02-28 16:15, Bálint Aradi wrote:
> Dear Keshtan,
> 
> indeed, this should not happen. Can you make an issue on GitHub, so
> that we can investigate?
> 
> Best regards,
> 
> Bálint
> 
> 
> On 27.02.24 16:13, keshtan wrote:
>> Hi,
>> 
>> 
>> When I try to use LatticeOpt and set it to "LatticeOpt=Yes" in DFTB+ 
>> code, I faced with the "Fortran runtime error: shape and target do not 
>> conform". Typically, this error happen when an array or parameter is 
>> improperly allocated or defined in a Fortran code. So, why did it 
>> happen in DFTB+? Everything properly works if this command is set to 
>> "LatticeOpt=No"
>> 
>> 
>> Sincerely,
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> 
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Dear Balint,


Sorry for my late reply. Indeed, I am a newbie in DFTB+ code and I am 
trying to learn it fast. I had checked this problem and found that if I 
simultaneously restrict the movement of some atoms with the "Movedatoms" 
command and set the "LatticeOpt = Yes", then I face the "Fortran runtime 
error: shape and target do not conform" error. Otherwise, it properly 
works.


Sincerely