I've just begun working with DFTB+ and have a set of crystal geometry optimizations completed, but I'm having trouble obtaining the crystal lattice parameters (A, B, C, Alpha, Beta, Gamma) from the output files. The detailed.out file gives the following:
Total lattice derivs
-0.000004329059 0.000013039724 0.000004783995
0.000032586726 0.000005938166 0.000006491755
0.000004334976 0.000001557498 -0.000023773308
But I haven't found anything in the manual, or any other sources on how to convert this matrix to the parameters.
Thank you for your time.
Hi Joshua Thompson ,
this are probably not the lattice parameters but the derivaties. You could just look if there is restart file (like input.hsd) or something. The file that is created alongside the detailed.out.
The lattice parameters might be found there.
Good luck and regards,
Conrad
Conrad,
Thank you very much for your answer! The information was in the dftb_pin.hsd restart file, just like you said.
-Joshua
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