Comments (5)
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Thanks to the help from all of you, I have used the Python script provided by Chang Liu and successfully converted .skf file from DFTB.org into parameters useable by LATTE. The calculations run with no problem though I cannot verify the results are absolutely correct. I understand that the built-in converter is in progress, but I would suggest putting the aforementioned Python script into the repository anyway in case anyone needs it before said converter gets fully implemented.
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I had the luck to use the code DLtab to convert some skf paramenter files on DFTB.org, but I cannot use the DLtab.py to convert matsci-0-3 (https://dftb.org/parameters/download/matsci/matsci-0-3-cc) skf files to latte parameter files. The header in Ti-Ti (or any pair of the same element) seems new. Especially, the string "T" in the second line cannot be recognized by DLtab.py. Can someone help? Thanks!
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Related Issues (20)
- Running latte via lammps with MDCONTROL variables
- Compiling with GPU support HOT 1
- New release HOT 1
- Error: More actual than formal arguments in procedure call at (1) HOT 10
- Compiling LATTE-LAMMPS as dynamic shared library HOT 4
- Latte-lammps
- Pulay mixer
- Add a test system with d electrons
- Spin-polarized calculation with progress/bml HOT 1
- Performance testing
- Add cmake compilations intructions
- Wrong pair potential will be used for those pairs not specified in parameter file HOT 5
- bondints.ortho HOT 1
- WRTFREQ fix for readmdcontroller.f90
- LATTE-LAMMPS restart and Langevin
- Makefile doesn't install anything HOT 3
- Please add a comprehensive package description to README
- DBCSR_OPT option is broken: there's no such file dbcsr_var_mod.mod
- Please add information on GPU support
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