[CP2K:4708] Re: Why simulation with PBE functional is too slow?

Huan Wang huan... at mail.huji.ac.il
Mon Oct 7 22:52:07 CEST 2013


Dear Matt,

I am sorry for late response.
Is the information below matched what you said?

Huan
--------------------

 SCF PARAMETERS       Density guess:                       ATOMIC

--------------------------------------------------------
                                      max_scf:
        150
                                      max_scf_history:
        0
                                      max_diis:
           4

 --------------------------------------------------------
                                     eps_scf:
 1.00E-05
                                     eps_scf_history:
 0.00E+00
                                     eps_diis:
 1.00E-01
                                     eps_eigval:
1.00E-05

 --------------------------------------------------------
                                     level_shift [a.u.]:
       0.00

--------------------------------------------------------
                                    Outer loop SCF in use
                                    No variables optimised in outer loop
                                    eps_scf
 1.00E-05
                                    max_scf
      20
                                    No outer loop optimization
                                    step_size
5.00E-01



 SCF WAVEFUNCTION OPTIMIZATION
  ----------------------------------- OT
---------------------------------------
  Allowing for rotations:  F
  Optimizing orbital energies:  F
  Minimizer      : DIIS                : direct inversion
                                                in the iterative subspace
                            using          : -   7 DIIS vectors
                                                - safer DIIS on
  Preconditioner : FULL_KINETIC        : cholesky inversion of T + eS
  Precond_solver : DEFAULT
  stepsize          :    0.15000000
  energy_gap      :   0.20000000

  eps_taylor      :   0.10000E-15
  max_taylor     :                   4

  mixed_precision    : F




  *** SCF run converged in    54 steps ***

  Electronic density on regular grids:        -54.0000000100
-0.0000000100
  Core density on regular grids:               54.9999999999
-0.0000000001
  Total charge density on r-space grids:        0.9999999898
  Total charge density g-space grids:           0.9999999898

  Overlap energy of the core charge distribution:
0.00000266573281
  Self energy of the core charge distribution:
-224.19565117090505
  Core Hamiltonian energy:
 64.65904182780211
  Hartree energy:
 90.68411689043555
  Exchange-correlation energy:
-24.59932151750673
  Dispersion energy:
 -0.01041102029456

  Total energy:
 -93.46222232473586

  outer SCF iter =  1  RMS gradient = 0.96E-05   energy =  -93.4622223247
  outer SCF loop converged in   1 iterations or   54 steps


  Integrated absolute spin density  :
0.0000000001
  Ideal and single determinant S**2 :                    0.000000
 -0.000000







On Mon, Oct 7, 2013 at 8:27 PM, Matt W <MattWa... at gmail.com> wrote:

> Sorry, please don't try to post everything!!!!
>
> But what happens during a couple of SCF cycles, during localization, of a
> single MD step.
>
> Matt
>
> On Monday, October 7, 2013 1:56:34 PM UTC+1, huan... at mail.huji.ac.ilwrote:
>>
>> Dear All,
>>
>> I am now using CP2K to run MD simulations on the benzen-Zundel cation
>> with BLYP and PBE functional, respectively. I use the same number of CPU,
>> but for PBE functional, the speed is 3 times slower than BLYP. In addition,
>> the calculation with PBE functional takes nearly whole the memory, shown
>> below.
>>
>> For BLYP functional-- Mem: 64380M total,  16753M used,  47626M free
>>
>> For PBE functional--  Mem: 64380M total, 63976M used, 403M free
>>
>> Is that common for PBE functional?
>>
>> Actually, I just copied the BLYP input file, and then changed the
>> functional into PBE and added long range correction, C9 term. The rest of
>> options, parameters, coordinates and basis sets are the same with BLYP
>> input file.
>>
>> I pasted my input file below. Can anyone give me some suggestion? I
>> appreciate it very much.
>>
>> Best wishes,
>> Huan
>>
>> ======== INPUT FILE ===========
>>
>> &GLOBAL
>>  PREFERRED_FFT_LIBRARY  FFTW #FFTSG # FFTESSL
>> # FFT_POOL_SCRATCH_LIMIT 10
>> # PROGRAM Quickstep
>>  PROJECT nve_50K # #
>>  RUN_TYPE MD # # MD ## GEO_OPT  ## ENERGY ----------
>>  PRINT_LEVEL LOW
>> # SEED -6
>> &END GLOBAL
>> &FORCE_EVAL
>>  &DFT
>>    CHARGE 1
>>    # UKS # ROKS with self-interaction correction (SIC)
>>    UKS
>>    &SIC
>>      SIC_METHOD MAURI_SPZ
>>      SIC_SCALING_A 0.2
>>      SIC_SCALING_B 0.0
>>    &END
>>    # non-periodic Poisson (cluster boundary condition)
>>    &POISSON
>>      POISSON_SOLVER MT
>>      &MT
>>        ALPHA 7.0
>>        REL_CUTOFF 2.0
>>      &END MT
>>      PERIODIC NONE
>>    &END POISSON
>>    BASIS_SET_FILE_NAME GTH_BASIS_SETS
>>    POTENTIAL_FILE_NAME GTH_POTENTIALS
>>    &MGRID
>>      CUTOFF 300
>>    &END MGRID
>>    &PRINT
>>      &MOMENTS ON
>>          COMMON_ITERATION_LEVELS 20000
>>          FILENAME ./MOMENTS
>>          ADD_LAST NUMERIC
>>          PERIODIC FALSE
>>          REFERENCE COAC
>>           &EACH 1
>>           &END
>>       &END MOMENTS
>>       &LOCALIZATION ON
>>            &TOTAL_DIPOLE
>>                 COMMON_ITERATION_LEVELS 20000
>>                 FILENAME ./TOTAL_DIPOLE.dat
>>                 ADD_LAST NUMERIC
>>                 PERIODIC   FALSE
>>                 REFERENCE  COAC
>>                 &EACH 1
>>                 &END
>>            &END TOTAL_DIPOLE
>> #           &MOLECULAR_DIPOLES
>> #                COMMON_ITERATION_LEVELS 20000
>> #                FILENAME ./MOLECULAR_DIPOLES.dat
>> #                ADD_LAST NUMERIC
>> #                PERIODIC   FALSE
>> #                REFERENCE  COAC
>> #                &EACH 1
>> #                &END
>> #           &END MOLECULAR_DIPOLES
>>        &END LOCALIZATION
>> #      &MO_CUBES
>> #       NLUMO=1
>> #       NHOMO=1
>> #      &END MO_CUBES
>> #      &MO
>> #       EIGENVALUES T
>> #       OCCUPATION_NUMBERS T
>> #       COMMON_ITERATION_LEVELS 0
>> #       EACH 1
>> #      &END MO
>> #     &E_DENSITY_CUBE
>> #     &END E_DENSITY_CUBE
>>      &MULLIKEN
>>      &END MULLIKEN
>>      &LOWDIN
>>      &END LOWDIN
>>    &END PRINT
>>    &QS
>>      EPS_DEFAULT 1.0E-12
>>      EXTRAPOLATION PS
>>      EXTRAPOLATION_ORDER 3
>>    &END QS
>>    &LOCALIZE T
>>      EPS_LOCALIZATION 1.0E-4
>>      EPS_OCCUPATION 1.E-6
>>      OPERATOR  BERRY
>>      METHOD    JACOBI
>>      MAX_ITER 2000
>>      MAX_CRAZY_ANGLE 0.05
>>    &END LOCALIZE
>>    &SCF
>>      MAX_SCF 150
>>      SCF_GUESS ATOMIC # ATOMIC # RESTART ---cont use RESTART
>>      &MIXING
>>      &END MIXING
>>    &OT
>>    MINIMIZER DIIS
>>    #ROTATION TRUE #needed for ROKS+SIC!!
>>    &END OT
>>    &OUTER_SCF
>>      MAX_SCF 20
>>      EPS_SCF 1.0E-5
>>    &END OUTER_SCF
>>    &END SCF
>>    &XC
>>      &XC_FUNCTIONAL PBE  #specified the functional
>>      &END XC_FUNCTIONAL
>>      &vdw_POTENTIAL
>>       DISPERSION_FUNCTIONAL PAIR_POTENTIAL
>>       &PAIR_POTENTIAL
>>        TYPE DFTD3
>>        REFERENCE_FUNCTIONAL PBE
>>        CALCULATE_C9_TERM .TRUE.
>>        REFERENCE_C9_TERM .TRUE.
>>        LONG_RANGE_CORRECTION .TRUE.
>>        PARAMETER_FILE_NAME dftd3.dat
>>        R_CUTOFF 15.0
>>       &END PAIR_POTENTIAL
>>      &END vdW_POTENTIAL
>>      &XC_GRID
>>        XC_DERIV SPLINE2_SMOOTH
>>        XC_SMOOTH_RHO NN10
>>      &END XC_GRID
>>    &END XC
>>  &END DFT
>>  &SUBSYS
>>    &CELL
>>      PERIODIC NONE
>>      ABC  20.000 20.000 20.000
>>    &END CELL
>>    &COORD
>>   C
>>   C
>>   C
>>   C
>>   C
>>   C
>>   H
>>   H
>>   H
>>   H
>>   H
>>   H
>>   H
>>   H
>>   O
>>   H
>>   O
>>   H
>>   H
>>  Ar
>> &END COORD
>>    &KIND H
>>      BASIS_SET aug-TZVP-GTH
>>      POTENTIAL GTH-PBE-q1
>>    &END KIND
>>    &KIND C
>>      BASIS_SET aug-TZVP-GTH
>>      POTENTIAL GTH-PBE-q4
>>    &END KIND
>>    &KIND O
>>      BASIS_SET aug-TZVP-GTH
>>      POTENTIAL GTH-PBE-q6
>>    &END KIND
>>    &KIND Ar
>>      BASIS_SET DZVP-GTH
>>      POTENTIAL GTH-PBE-q8
>>    &END KIND
>>  &END SUBSYS
>> &END FORCE_EVAL
>> &MOTION
>>  &MD
>>    ENSEMBLE NVE
>>    STEPS 50000 #10ps total
>>    TIMESTEP 0.2 # 0.2fs
>>    TEMPERATURE 50.0
>>    #TEMP_TOL 40.0
>> #   &THERMOSTAT
>> #       REGION MOLECULE
>> #       &NOSE
>> #                LENGTH 3
>> #                YOSHIDA 3
>> #                TIMECON 50.0
>> #                MTS 2
>> #        &END NOSE
>> #   &END THERMOSTAT
>>  &END MD
>>  &PRINT
>>         &RESTART
>>           LOG_PRINT_KEY T
>>           &EACH
>>            MD 100
>>           &END EACH
>>           ADD_LAST NUMERIC
>>         &END RESTART
>>         &TRAJECTORY
>>           LOG_PRINT_KEY T
>>           FORMAT XYZ
>>           UNIT angstrom
>>           &EACH
>>              MD 1
>>           &END EACH
>>           ADD_LAST NUMERIC
>>         &END TRAJECTORY
>>         &VELOCITIES
>>           LOG_PRINT_KEY T
>>           FORMAT XYZ
>>           UNIT angstrom
>>           &EACH
>>             MD 1
>>           &END EACH
>>           ADD_LAST NUMERIC
>>         &END VELOCITIES
>>     &END PRINT
>> &END MOTION
>> ================================
>>
>>  --
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