[CP2K-user] [CP2K:17639] Re: Crystal optimization with periodic boundary conditions

[Jürg Hutter]

Hi

probably there is not enough memory? You can try a smaller basis set and a lower
PW cutoff to see if it runs through.
Another possibility is to monitor your memory usage during the run.

regards
JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Victor Nazarychev <nazarychev at gmail.com>
Sent: Friday, September 9, 2022 8:55 AM
To: cp2k
Subject: [CP2K:17639] Re: Crystal optimization with periodic boundary conditions

Dear users and developers of CP2K,

I tried starting the simulation of the crystal structure using cp2k. To do that, I used an input file:

&GLOBAL
  PROJECT crys_pbc_opt
  RUN_TYPE GEO_OPT
  PRINT_LEVEL MEDIUM
  EXTENDED_FFT_LENGTHS .TRUE.
&END GLOBAL

&MOTION
&GEO_OPT

  ! KEEP_SPACE_GROUP .TRUE.
  OPTIMIZER LBFGS

&END GEO_OPT
&END MOTION

&FORCE_EVAL
  METHOD Quickstep              ! Electronic structure method (DFT,...)
  &DFT
    BASIS_SET_FILE_NAME  BASIS_MOLOPT
    POTENTIAL_FILE_NAME  POTENTIAL

    &POISSON                    ! Solver requested for non periodic calculations
      PERIODIC XYZ
    &END POISSON
    &SCF                        ! Parameters controlling the convergence of the scf. This section should not be changed.
      SCF_GUESS ATOMIC
      EPS_SCF 1.0E-6
      MAX_SCF 300
    &END SCF
    &XC                        ! Parameters needed to compute the electronic exchange potential
      &XC_FUNCTIONAL PBE
      &END XC_FUNCTIONAL
    &END XC
  &END DFT

  &SUBSYS
    &CELL
      CELL_FILE_FORMAT CIF
      ABC 9.2568 140.3208 18.9674
      PERIODIC XYZ
    &END CELL
    &TOPOLOGY                    ! Section used to center the atomic coordinates in the given box. Useful for big molecules
      COORD_FILE_FORMAT cif
      COORD_FILE_NAME  ./cell.cif
      ! &CENTER_COORDINATES
        ! CENTER_POINT 5. 5. 5.
      ! &END
    &END
    &KIND H
      ELEMENT H
      BASIS_SET DZVP-MOLOPT-GTH
      POTENTIAL GTH-PBE-q1
    &END KIND
    &KIND O
      ELEMENT O
      BASIS_SET DZVP-MOLOPT-GTH
      POTENTIAL GTH-PBE-q6
    &END KIND
    &KIND C
      ELEMENT C
      BASIS_SET DZVP-MOLOPT-GTH
      POTENTIAL GTH-PBE-q4
    &END KIND
    &KIND N
      ELEMENT N
      BASIS_SET DZVP-MOLOPT-GTH
      POTENTIAL GTH-PBE-q5
    &END KIND
  &END SUBSYS
&END FORCE_EVAL

 ##############################################

The simulation starts, but only one step of SCF wavefunction optimization is passed, and then the calculation stops without errors.

 Re-scaling the density matrix to get the right number of electrons
                  # Electrons              Trace(P)               Scaling factor
                         8576              8575.456                        1.000


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 P_Mix/Diag. 0.40E+00 ******     1.37713667    -13502.7304100109 -1.35E+04

How do you think, what happens? How could I change the input file to solve this problem?

Best regards,
Victor

суббота, 20 августа 2022 г. в 17:41:05 UTC+3, Victor Nazarychev:

Dear users and developers of CP2K,

I am a new user of CP2K. I want to use CP2K to simulate the DFT of a polymer crystal, which contains ~2500 atoms (C, N, O, H). This initial crystal conformation was suggested by the experimenters, and I need to optimize this structure to find the minimal energy state.

I'm considering using CP2K due to its ability to do periodic DFT calculations. My question is related to what DFT functional and basis sets can be used to optimize a periodic crystal structure if such a massive system is considered? Maybe some there exists some examples of an input file for the problem of optimizing crystal systems using periodic boundary conditions?

For these calculations, I have a workstation with an AMD Ryzen 5950x and 64 GB of memory. Also, is it possible to speed up the calculation with the GPU?

Best wishes,

Victor

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