The error when run the dynaphopy about dynaphopy HOT 7 CLOSED

Something wrong with the force constants.
Can you post the input_file you are using?

from dynaphopy.

thank you for your information! I just change the set of FORCE_SETS and now its worked.
By the way, when I used the XDATCAR that the coordinates are write by Cartesian format to run the dynaphopy, there is a error:
Trajectory file format not recognized
while the direct format is ok.
Is it the limit of dynaphopy?

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and I have some puzzles to the unitcell of dynaphopy. Can I use the primitive cell as unitcell in the input_file? because I don't want to enlarge the unitcell (to run the MD) by integer times.

from dynaphopy.

XDATCAR in Cartesian is not currently supported, sorry.
Regarding the use of the primitive cell as unitcell, in principle no problem.
You can define primitive matrix as identity matrix. That means that
the primitive cell will be equal to the unitcell, which in your case you can define
as your primitive cell.

from dynaphopy.

Thank you for your information!

This is my input_file:

STRUCTURE FILE POSCAR
POSCAR

FORCE CONSTANTS
FORCE_CONSTANTS

PRIMITIVE MATRIX
1.0 0.0 0.0
0.0 1.0 0.0
0.0 0.0 1.0

SUPERCELL MATRIX PHONOPY
0 5 5
5 0 5
5 5 0

I used the primitive cell as unitcell. But there is a error:
Reading VASP POSCAR structure
Reading old style POSCAR
Reading XDATCAR file
This could take long, please wait..
No velocity provided! calculating it from coordinates...
0.0679491926422
Warning! Defined unit cell and MD supercell do not match!
Cell size relation is not integer: [ 5.77350269 5.77350269 5.77350269]

Could you give me some advice?

from dynaphopy.

The supercell (the one used in your MD simulation) should be a multiple of your unit cell (defined in dynaphopy input). That seems not to be the case according to the error message. In the error it says that the relation between supercell and unitcell is not integer so it is not multiple.
The supercell used in the MD is detected automatically from the unit cell.

Also SUPERCELL MATRIX PHONOPY should be diagonal and integer. This defines the force constants supercell matrix that you have used to calculate the force constants in phonopy.
The unit cell defined in dynaphopy should be the same as the one used to calculate the force constants in phonopy.

You can check the input details in dynaphopy manual here:
http://abelcarreras.github.io/DynaPhoPy/usage.html

from dynaphopy.

Thank you so much for your comments!

Best,

from dynaphopy.