search

Kimvana / AIM

Other
6 stars 2 forks source link

Error converting Hamilton file format #6

Open haohaoxiansheng123 opened 1 month ago

haohaoxiansheng123 commented 1 month ago

Hello author： When the Hamiltonian trace file obtained by running AIM was converted into binary format by NISE_2017 spectrum software, an error occurred, prompting that the input file format was ![Uploading20240818202952.png…]() unknown. 2024-07-28_19-40-59_AIM_V1-0-2_Dipoles.txt [Uploading 2024-07-28_19-40-59_AIM_V1-0-2_Dipoles.txt…]()

GHlacour commented 1 month ago

Dear user, Unfortunately, we cannot open your png file so we cannot see the error message. The generated Dipoles.txt file looks fine (it is not a Hamiltonian file). We would like to make you aware that you can generate the bin files directly with AIM instead of converting them with the NISE translate programme.

To fully understand the observed problem it would be useful for us to have a short trajectory generated by AIM (just a few frames of Dipoles.txt and Hamiltonian.txt) and the input file used to the translate program of NISE, furthermore, please, share the parameter output file of AIM. Best, Thomas and Kim