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

[Victor Nazarychev]

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
>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/a2a11a0e-43d2-4110-986d-4598dc1b0f3dn%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220908/76fde291/attachment-0001.htm>