[CP2K-user] The geometry optimization of small molecule was wrong

[Guoying Yao]

Dear  CP2K users and developers,

I am trying to optimal tow HSi(SiH3)3 molecules, but the result is 
unbelievable,as can be seen figure 1. Then I only optimal one 
HSi(SiH3)3 molecule using same input, and the result is good as shown 
figure 2. I have no idea about this problem, and hope somebody help me to 
solve the problem. Any help would be very appreciated!
[image: figure2.png]
                        figure 1
[image: figure1.png]
                     figure 2

This is my input file :
&FORCE_EVAL
  METHOD Quickstep
  &SUBSYS
    &KIND Si
      BASIS_SET DZVP-GTH-PADE
      POTENTIAL GTH-PADE-q4
    &END KIND
    &KIND H
      BASIS_SET DZVP-GTH-PADE
      POTENTIAL GTH-PADE-q1
    &END KIND
    &CELL
      ABC 12.0000 12.0000 12.0000
      PERIODIC NONE
    &END CELL
    &TOPOLOGY
      COORD_FILE_NAME 1_2.xyz
      COORD_FILE_FORMAT XYZ
    &END TOPOLOGY
  &END SUBSYS
  &DFT
    BASIS_SET_FILE_NAME  BASIS_SET
    POTENTIAL_FILE_NAME  GTH_POTENTIALS
    &QS
      EPS_DEFAULT 1.0E-12
    &END QS
    &POISSON
       PERIODIC NONE
       POISSON_SOLVER MT
     &MT
      ALPHA 7.0
      REL_CUTOFF 1.2
     &END MT
    &END POISSON
    &MGRID
      NGRIDS 4
      CUTOFF 300
      REL_CUTOFF 60
    &END MGRID
    &XC
      &XC_FUNCTIONAL PBE
      &END XC_FUNCTIONAL
      &VDW_POTENTIAL
        POTENTIAL_TYPE PAIR_POTENTIAL
       &PAIR_POTENTIAL
        PARAMETER_FILE_NAME dftd3.dat
        TYPE DFTD3
        REFERENCE_FUNCTIONAL PBE
        R_CUTOFF 16
       &END
      &END VDW_POTENTIAL
    &END XC
    &SCF
      SCF_GUESS ATOMIC
      EPS_SCF 1.0E-5
      MAX_SCF 500
      &OT  ON
        PRECONDITIONER FULL_ALL
        MINIMIZER CG
        LINESEARCH 3PNT
      &END OT
      &MIXING  T
        METHOD BROYDEN_MIXING
        ALPHA 0.4
        NBROYDEN 8
      &END MIXING
      &PRINT
       &RESTART OFF
       &END RESTART
      &END PRINT
    &END SCF
  &END DFT
&END FORCE_EVAL
&MOTION
 &GEO_OPT
   TYPE MINIMIZATION
   MAX_DR 1.0E-03
   MAX_FORCE 1.0E-03
   RMS_DR 1.0E-03
   RMS_FORCE 1.0E-03
   MAX_ITER 200
   OPTIMIZER BFGS
 &END GEO_OPT
&END MOTION


Regards,
Guoying
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