DFT-D2 C6 parameter for Iridium
Posted: Wed Apr 16, 2014 9:52 am
I would like to use DFT-D2 method for my model containing Ir atom. But the C6 parameter is not available for Ir. I get the following error.
Error: force-field parameters C6 are NOT defined for the following elements:
Ir
Use flag VDW_C6 to define C6 for each atomic type in POSCAR!
rank 22 in job 1 fuji308_46258 caused collective abort of all ranks
exit status of rank 22: killed by signal 9
Can anyone please tell me If I can use C6 parameter from DFT-D3, for my DFT-D2 calculations?
Thanks
Error: force-field parameters C6 are NOT defined for the following elements:
Ir
Use flag VDW_C6 to define C6 for each atomic type in POSCAR!
rank 22 in job 1 fuji308_46258 caused collective abort of all ranks
exit status of rank 22: killed by signal 9
Can anyone please tell me If I can use C6 parameter from DFT-D3, for my DFT-D2 calculations?
Thanks