Using the MCY3 functional in CP2K
Leopold Talirz
leopold... at gmail.com
Tue Mar 24 17:38:57 UTC 2015
Dear forum,
I am new to hybrid functionals in cp2k and would like to do a calculation
using the MCY3 functional (see
http://scitation.aip.org/content/aip/journal/jcp/126/19/10.1063/1.2741248 for
the corresponding publication). There are some hints in the cp2k
documentation, but I haven't quite figured out how to set it up.
Currently, my XC section looks like this
&XC
&ADIABATIC_RESCALING
LAMBDA 0.71
OMEGA 0.2
&END ADIABATIC_RESCALING
&XC_FUNCTIONAL
&BECKE88_LR_ADIABATIC
LAMBDA 0.71
OMEGA 0.2
SCALE_X 1.05601
&END BECKE88_LR_ADIABATIC
&LYP_ADIABATIC
LAMBDA 0.71
&END LYP_ADIABATIC
&END XC_FUNCTIONAL
&HF
&SCREENING
EPS_SCHWARZ 1.0E-9
EPS_SCHWARZ_FORCES 1.0E-9
SCREEN_ON_INITIAL_P T
SCREEN_P_FORCES T
&END SCREENING
FRACTION 0.94399
&END HF
&END XC
but cp2k complains
*****************************************************************************
*** 18:22:25 ERRORL2 in xc_adiabatic_utils:rescale_xc_potential processor
***
*** 0 :: err=-300 For this kind of adiababatic hybrid functional 2 HF
***
*** sections have to be provided. Please check your input file.
***
*****************************************************************************
Could you please explain, why I need two HF sections and what they should
contain? Please also point out other mistakes in the XC section, if you see
any.
Attached you find the complete input (which is simply a test for H2O).
Thanks a lot,
Best,
Leopold
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20150324/5c9a107b/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: relax.inp
Type: chemical/x-gamess-input
Size: 2592 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20150324/5c9a107b/attachment.inp>
More information about the CP2K-user
mailing list