SCF loop can not converge with using hybrid functional
jiabo
lejia... at 163.com
Tue Oct 27 21:07:43 UTC 2015
Hi, every cp2k user
I am trying to use a hybrid functional (PBE0) to calculate a metallic/water
system, only single point energy needed. However, I find the the SCF loop
can not converge, even after 200 steps. Does anyone know how to adjust the
parameter to make the SCF converge faster? Is that helpful to set up a
bigger CUTOFF_RADIUS value in the input below?
Best regards,
Jiabo
&XC
&XC_FUNCTIONAL
&PBE
SCALE_X 0.75
SCALE_C 1.0
&END
&PBE_HOLE_T_C_LR
CUTOFF_RADIUS 2.0
SCALE_X 0.25
&END
&END XC_FUNCTIONAL
&HF
&SCREENING
EPS_SCHWARZ 1.0E-7
SCREEN_ON_INITIAL_P FALSE
&END
&MEMORY
MAX_MEMORY 10000
EPS_STORAGE_SCALING 0.1
&END
&PERIODIC
NUMBER_OF_SHELLS 0
&END
&INTERACTION_POTENTIAL
POTENTIAL_TYPE TRUNCATED
CUTOFF_RADIUS 2.0
T_C_G_DATA ./t_c_g.dat
&END
FRACTION 0.25
&END
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20151027/498d9876/attachment.htm>
More information about the CP2K-user
mailing list