Convergence problem with SIC functional

Xiaoming Wang wxia... at gmail.com
Mon Sep 18 20:19:37 UTC 2017


Hello,

Is there any specific parameters or settings I should pay more attention 
for a charged SIC calculation?  I am asking because I struggled a lot for 
the SCF convergence problem. Any ideas?  
Btw, I have tried different mixing schemes (pulay and broyden) and mixing 
parameters alpha. Following is my input:
----------------------------------------------------------------------------------------------
&GLOBAL
  PROJECT_NAME TEST
  RUN_TYPE ENERGY
  PRINT_LEVEL LOW
&END GLOBAL
&FORCE_EVAL
  METHOD QS
  &DFT
    BASIS_SET_FILE_NAME BASIS_MOLOPT
    POTENTIAL_FILE_NAME GTH_POTENTIALS
    UKS
    CHARGE -1
    &SIC
     ORBITAL_SET UNPAIRED
     SIC_METHOD MAURI_US
    &END SIC
    &MGRID
      CUTOFF 250
      REL_CUTOFF 60
    &END MGRID
    &XC
      &XC_FUNCTIONAL PBE
      &END XC_FUNCTIONAL
    &END XC
    &SCF
      ADDED_MOS 40
      MAX_SCF 100
      EPS_SCF 1.0e-6
      CHOLESKY INVERSE
      SCF_GUESS ATOMIC
      &DIAGONALIZATION
       ALGORITHM STANDARD
      &END DIAGONALIZATION
      &MIXING
       METHOD Broyden_MIXING
       ALPHA 0.1
       NBUFFER 5
      &END MIXING
      &SMEAR
        METHOD FERMI_DIRAC
        ELECTRONIC_TEMPERATURE [K] 300
      &END SMEAR
    &END SCF
    &PRINT
    &MO_CUBES
      WRITE_CUBE F
      NHOMO 2
      NLUMO 2
    &END MO_CUBES
    &END PRINT
  &END DFT
  &SUBSYS
    &CELL
      ABC [angstrom] 10.5345 10.5345 10.5345
      ALPHA_BETA_GAMMA [deg] 90 90 90
      PERIODIC XYZ
      SYMMETRY CUBIC
    &END CELL
    &COORD
.....................
      SCALED T
    &END COORD
    &KIND Cs
      ELEMENT Cs
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q9
    &END KIND
    &KIND In
      ELEMENT In
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q13
    &END KIND
    &KIND Ag
      ELEMENT Ag
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q11
    &END KIND
    &KIND Cl
      ELEMENT Cl
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q7
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
---------------------------------------------------------------------------------

Best,
Xiaoming Wang
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