[CP2K-user] [CP2K:20859] ALMO_EDA output issue

khaled jaradat ktjaradat06 at gmail.com
Tue Nov 5 14:48:18 UTC 2024


Hello,
I am performing ALMO_EDA calculations, the job finishes successfully but 
the EDA output files are not generated!
attached is my inp file, if anyone have faced this issue and resolved > I 
would apreciate it very much if you help with that 

thanks to all
KJ

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&GLOBAL
  PROJECT crystal_ALMO_EDA
  RUN_TYPE ENERGY
  PRINT_LEVEL MEDIUM
&END GLOBAL

&FORCE_EVAL
  METHOD QS

  &DFT
    BASIS_SET_FILE_NAME /scratch/c_ccmd/GroupBin/cp2k/data/BASIS_MOLOPT
    POTENTIAL_FILE_NAME /scratch/c_ccmd/GroupBin/cp2k/data/GTH_POTENTIALS
    
    &ALMO_SCF
      ALMO_ALGORITHM DIAG
      ALMO_SCF_GUESS MOLECULAR
      DELOCALIZE_METHOD XALMO_X
      EPS_FILTER 1.0E-8
      XALMO_R_CUTOFF_FACTOR 1.4
      &ALMO_OPTIMIZER_DIIS
        EPS_ERROR 5.0E-4
        MAX_ITER 10
        N_DIIS 5
      &END ALMO_OPTIMIZER_DIIS

      &ANALYSIS T
        FROZEN_MO_ENERGY_TERM SUBLATTICE
        &PRINT
          &ALMO_EDA_CT
            FILENAME ct_energy_terms
          &END ALMO_EDA_CT
          &ALMO_CTA
            FILENAME charge_terms
          &END ALMO_CTA
        &END PRINT
      &END ANALYSIS

      &XALMO_OPTIMIZER_PCG
        CONJUGATOR DAI_YUAN
        EPS_ERROR 5.0E-4
        LIN_SEARCH_EPS_ERROR 0.1
        LIN_SEARCH_STEP_SIZE_GUESS 0.5
        MAX_ITER 100
        MAX_ITER_OUTER_LOOP 0
      &END XALMO_OPTIMIZER_PCG
     &END ALMO_SCF

    &MGRID
      NGRIDS  4
      CUTOFF  400.0
      REL_CUTOFF  40.0
    &END MGRID

    &QS
      EPS_DEFAULT  1.0E-10
      METHOD  GPW
    &END QS

    &SCF
      MAX_SCF  2000
      EPS_SCF  1.0E-06
      SCF_GUESS  RESTART
      &OT T
        MINIMIZER DIIS
        SAFE_DIIS T
        PRECONDITIONER FULL_SINGLE_INVERSE
      &END OT
      &OUTER_SCF  T
        EPS_SCF  9.9999999999999995E-08
        MAX_SCF  10
      &END OUTER_SCF
      &PRINT
        &RESTART SILENT
          BACKUP_COPIES 2
          &EACH
            GEO_OPT 2000
          &END EACH
        &END RESTART
      &END PRINT
    &END SCF

    &XC
      DENSITY_CUTOFF  1.0E-10
      GRADIENT_CUTOFF  1.0E-10
      TAU_CUTOFF  1.0E-10
      &XC_GRID
        XC_SMOOTH_RHO  NN50
        XC_DERIV  NN50_SMOOTH
      &END XC_GRID
      &XC_FUNCTIONAL
        &PBE
        &END PBE
      &END XC_FUNCTIONAL

      &VDW_POTENTIAL
        POTENTIAL_TYPE PAIR_POTENTIAL
        &PAIR_POTENTIAL
          R_CUTOFF 14.0
          TYPE DFTD3
          PARAMETER_FILE_NAME dftd3.dat
          EPS_CN 1.0E-7
          D3_SCALING 1.0 0.872 0.514
          CALCULATE_C9_TERM F
          LONG_RANGE_CORRECTION T
          VERBOSE_OUTPUT T
        &END PAIR_POTENTIAL
      &END VDW_POTENTIAL
    &END XC

    &POISSON
      POISSON_SOLVER PERIODIC
      PERIODIC XYZ
    &END POISSON

  &END DFT
  

  &SUBSYS
  &END SUBSYS

&END FORCE_EVAL




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