[CP2K-user] [CP2K:21186] Positive energy values in xyz file..solution not converging

[Krack Matthias]

Hi

Most likely, you are using an inappropriate set of atomic coordinates.

From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of gayathri devi <gayathrideviv127 at gmail.com>
Date: Friday, 21 February 2025 at 12:15
To: cp2k <cp2k at googlegroups.com>
Subject: [CP2K:21185] Positive energy values in xyz file..solution not converging
Hi,

I am trying to optimize Al2O3 structure and used the following settings in cp2k. Did multiple trials, the simulation is running but I am getting high positive values of energy when each time the geometry is updated in the .xyz file.

I face the same issue with OT, SCF guess atomic trialsas well. i took the cif file of alumina from the work of digne et al. [ABC 5.58700  8.41300  8.06800]. Space group name    P 21/m that is routinely used for DFT calculations.

Can somebody let me know where I am going wrong?

&GLOBAL
  PROJECT Al2O3
  RUN_TYPE GEO_OPT
  PRINT_LEVEL MEDIUM
&END GLOBAL

&FORCE_EVAL
  METHOD QS
  &DFT
    UKS
    BASIS_SET_FILE_NAME  BASIS_MOLOPT
    POTENTIAL_FILE_NAME  GTH_POTENTIALS
    &MGRID
      CUTOFF 600
    &END MGRID
    &QS
      METHOD GPW
    &END QS
    &SCF
      SCF_GUESS RESTART
      EPS_SCF 1.0E-6
      MAX_SCF 300
    &END SCF
   &XC
         &XC_FUNCTIONAL PBE
         &END XC_FUNCTIONAL
         &XC_GRID
            XC_DERIV NN10_SMOOTH
            XC_SMOOTH_RHO NONE
          &END XC_GRID
      &VDW_POTENTIAL
        DISPERSION_FUNCTIONAL  PAIR_POTENTIAL
        &PAIR_POTENTIAL
          TYPE DFTD3
            REFERENCE_FUNCTIONAL PBE
            CALCULATE_C9_TERM .TRUE.
            PARAMETER_FILE_NAME dftd3.dat
            R_CUTOFF 15.0
            VERBOSE_OUTPUT .TRUE.
        &END PAIR_POTENTIAL
      &END VDW_POTENTIAL
    &END XC
  &END DFT

  &SUBSYS
    &CELL
      A 5.53 0.00 0.00
      B 0.00 8.33 0.00
      C 0.00 0.00 6.36
      PERIODIC XYZ
   MULTIPLE_UNIT_CELL 2 2 2
    &END CELL

    &COORD
     Al2O3.xyz
&END COORD

&KIND O
      BASIS_SET DZVP-MOLOPT-GTH
      POTENTIAL GTH-PBE-q6
    &END KIND

&KIND H
      BASIS_SET DZVP-MOLOPT-GTH
      POTENTIAL GTH-PBE-q1
    &END KIND

    &KIND Al
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q3
    &END KIND

&END SUBSYS
&END FORCE_EVAL
&MOTION
 &GEO_OPT
     OPTIMIZER BFGS
     MAX_ITER   6000
     MAX_FORCE  1.00D-4
     TYPE MINIMIZATION
   &END
&END MOTION
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