Input File for Zinc Blende  [SOLVED]

Total energy, geometry optimization, DFT+U, spin....

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hameed1987
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Input File for Zinc Blende

Post by hameed1987 » Mon Jul 22, 2019 9:29 am

Dears

I tried to create an input file for the study of convergence in ecut (Energy cutoff), acell and k point and calculating the band structure of GaAs, Zinc Blende, but it gave me 18 inconsistencies in the my input file

Could any one of you please help me to create a correct input file?

Thanks
Dear All,


WR
Hameed

ebousquet
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Joined: Tue Apr 19, 2011 11:13 am
Location: University of Liege, Belgium

Re: Input File for Zinc Blende  [SOLVED]

Post by ebousquet » Tue Jul 23, 2019 11:26 am

Dear hameed1987,
Inconsistencies in the input could originate from many things, basically you made mistakes in your input file and with the inconsistency error message abinit also tells you what is the problem and where in the input.
For GaAs, you have several automatic tests that can give you examples of input, for example in /tests/paral/Input/t54.in, just grep GaAs in all *.in files in this folder and you'll find other examples.
Best wishes,
Eric

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hameed1987
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Joined: Sat Jun 22, 2019 12:45 pm
Location: The UK

Re: Input File for Zinc Blende

Post by hameed1987 » Tue Jul 23, 2019 12:43 pm

ebousquet wrote:Dear hameed1987,
Inconsistencies in the input could originate from many things, basically you made mistakes in your input file and with the inconsistency error message abinit also tells you what is the problem and where in the input.
For GaAs, you have several automatic tests that can give you examples of input, for example in /tests/paral/Input/t54.in, just grep GaAs in all *.in files in this folder and you'll find other examples.
Best wishes,
Eric



Dear Eric
Thank you for the response it is appreciated

Regards
Hameed
Dear All,


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Hameed

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