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
DFT-D2 C6 parameter for Iridium
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Agalya
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DFT-D2 C6 parameter for Iridium
Last edited by Agalya on Wed Apr 16, 2014 9:52 am, edited 1 time in total.
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bpburton
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DFT-D2 C6 parameter for Iridium
I don't have any help for you, but I have the same problem with W. Are there any compilations of C_6 parameters for W?
Last edited by bpburton on Fri May 09, 2014 7:59 pm, edited 1 time in total.