[CP2K:747] using empirical VDW correction with CP2K
lmliu
lml... at gmail.com
Mon Mar 10 00:36:47 UTC 2008
Dear Axel,
I compare your CH4-CH4 parameter with the Chemical Physics 327 (2006) 54?C62
and there is greatly difference. Do this part use the other unit or you
take the parameter from other reference?
When I test water-water system, it shows the following errors. what does
this mean?
*** 01:34:59 WARNING in force_env_methods:mixed_energy_forces err=-300 ***
*** ASSERTION (cond) failed at line 1151 Error (0.129985E-11) in
***
*** computing numerical derivatives larger then(0.100000E-11) .
***
Thanks,
Limin
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