SCF loop can not converge with using hybrid functional

jiabo lejia... at 163.com
Tue Oct 27 22:07:43 CET 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


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