SCF loop can not converge with using hybrid functional

Marcella Iannuzzi marci... at gmail.com
Wed Oct 28 17:26:34 CET 2015


Hi Jiabo,

Probably both EPS_SCHWARZ and CUTOFF_RADIUS are not optimal. 
I would use something between 10^-10/10^-12 for the first and more than 10 
for the cutoff.
best

Marcella

On Tuesday, October 27, 2015 at 10:07:43 PM UTC+1, jiabo wrote:
>
> 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
>
>
>
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