D3 correction: VDW-parameter VDW_S8=0 not accepted
Posted: Mon Jun 15, 2015 1:26 pm
Hello,
I tried to use the M06L-functional in combination with D3 dispersion correction (IVDW=11). Therefore, I had to specify the VDW-parameters in the INCAR file, as follows:
VDW_S6=1.00
VDW_S8=0.00
VDW_SR=1.581
(parameters taken from http://www.thch.uni-bonn.de/tc/download ... onals.html)
After running this INCAR, I grepped the VDW-parameters from the OUTCAR:
IVDW = 11
VDW_S6 = 1.0000
VDW_S8 = 0.7220
VDW_SR = 1.5810
VDW_SR and VDW_S6 were set correctly. VDW_S8 was set to the value for the PBE functional. Testing shows, that it is not possible to set it to 0.
Is there a reason for excluding the 0 from the range of possible parameters? Or could that be a bug?
Thank you very much in advance.
Beck
I tried to use the M06L-functional in combination with D3 dispersion correction (IVDW=11). Therefore, I had to specify the VDW-parameters in the INCAR file, as follows:
VDW_S6=1.00
VDW_S8=0.00
VDW_SR=1.581
(parameters taken from http://www.thch.uni-bonn.de/tc/download ... onals.html)
After running this INCAR, I grepped the VDW-parameters from the OUTCAR:
IVDW = 11
VDW_S6 = 1.0000
VDW_S8 = 0.7220
VDW_SR = 1.5810
VDW_SR and VDW_S6 were set correctly. VDW_S8 was set to the value for the PBE functional. Testing shows, that it is not possible to set it to 0.
Is there a reason for excluding the 0 from the range of possible parameters? Or could that be a bug?
Thank you very much in advance.
Beck