abelcarreras/DynaPhoPy

The program shows an error！

Closed this issue · 4 comments

Liang1Kai commented

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

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
abelcarreras commented

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