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abelcarreras / DynaPhoPy

Phonon anharmonicity analysis from molecular dynamics
http://abelcarreras.github.io/DynaPhoPy/
MIT License
113 stars 51 forks source link

The program shows an error！ #31

Closed Liang1Kai closed 4 months ago

Liang1Kai commented 6 months ago

Hi developer, I have prepared all the necessary documents, input, force contants, XDATCAR, POSCAR. But after the program is run, it is displayed: No force contants available. And there is no data output. What's the problem, please! Looking forward to your reply！Thanks so much！ Liang Kai

abelcarreras commented 6 months ago

Dear @Liang1Kai,

in order to perform a dynaphopy calculation you need to include a force constants file and specify it in dynaphopy's input file. This force constants file has to be in phonopy format. You can use phonopy to get this file. Maybe the input file contains a typo and the force constants keyword is not recognized. Check the manual and examples for more details.

Liang1Kai commented 6 months ago

thanks for your reply，it's sure that the force constants file got from the phonopy. I tried again. But it still error.I will check the manual and examples for more details.And try. Thanks again.

---- Replied Message ---- | From | Abel @.> | | Date | 04/13/2024 03:56 | | To | @.> | | Cc | @.>@.> | | Subject | Re: [abelcarreras/DynaPhoPy] The program shows an error！ (Issue #31) |

Dear @Liang1Kai,

in order to perform a dynaphopy calculation you need to include a force constants file and specify it in dynaphopy's input file. This force constants file has to be in phonopy format. You can use phonopy to get this file. Check the manual and examples for more details.

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abelcarreras commented 6 months ago

Sorry, I modified my comment later on. I think it may be a typo in the input file so the force constants keyword is not recognized. That's why I advised you to check the examples to make sure that the syntax is correct. Also you can try to run the provided examples to make sure that your installation works properly

Liang1Kai commented 6 months ago

OK！i will to try.Thanks so much.

---- Replied Message ---- | From | Abel @.> | | Date | 04/13/2024 21:06 | | To | @.> | | Cc | @.>@.> | | Subject | Re: [abelcarreras/DynaPhoPy] The program shows an error！ (Issue #31) |

Sorry, I modified the comment later on. I think it may be a typo in the input file so the force constants keyword is not recognized. That's why I advised you to check the examples to make sure that the syntax is correct. Also you can try to run the provided examples to make sure that your installation works properly

— Reply to this email directly, view it on GitHub, or unsubscribe. You are receiving this because you were mentioned.Message ID: @.***>