CI BAND calculation

Nikita vakul... at gmail.com
Thu Sep 15 09:02:08 CEST 2011


Dear CP2K users and developers,

I'm trying to do CI NEB calculation but have a few questions
concerning the input.
When I write NPROC_REP 4 and NUMBER_OF_REPLICA 5, the program writes
that the number of images is 5 and the number of replicas is 30 (?!?)
(the number of processors used in calculation was 120).
And the second question is how to set coordinates of images correctly?
I mean if I have 5 images with xyz files 1.xyz, 2.xyz, 3.xyz, 4.xyz,
5.xyz: where the first and the last xyz correspond to optimized
initial and final configurations, consequently, and 2,3,4 correspond
to some intermidiate configurations, what should I write in &coord
section and in &replica?
Below is an example of my input (in coord section I wrote coordinates
from 1.xyz, and in replica section I wrote the other coordinates)
Best regards,
Nikita

&GLOBAL
  PROJECT butadiene
  PRINT_LEVEL medium
  RUN_TYPE BAND
  WALLTIME -1
&END GLOBAL

&FORCE_EVAL
  METHOD QUICKSTEP
  &DFT
    UKS .true.
    BASIS_SET_FILE_NAME ./BASIS_MOLOPT
    POTENTIAL_FILE_NAME ./POTENTIAL
    CHARGE 0
    MULTIPLICITY 1
   &QS
       EPS_DEFAULT 1.0E-12
       MAP_CONSISTENT
       EXTRAPOLATION PS
       EXTRAPOLATION_ORDER 2
     &END QS
     &SCF
       SCF_GUESS ATOMIC
       EPS_SCF 1.0E-7
       MAX_SCF 40
       &OUTER_SCF
          EPS_SCF 1.0E-7
          MAX_SCF 20
       &END
       &OT
          MINIMIZER CG
          PRECONDITIONER FULL_ALL
          ENERGY_GAP 0.001
       &END
     &END SCF
    &XC
      &XC_FUNCTIONAL PBE
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL
       A     15.0000    0.00000000    0.00000000
       B      0.00000000   15.000    0.00000000
       C      0.00000000    0.00000000   15.0000
      ALPHA_BETA_GAMMA 90.0 90.0 90.0
      PERIODIC XY
    &END CELL
    &COORD
C        0.000000008     -1.548391596     -0.517468642
C       -0.000000012     -0.733564930      0.551479348
H        0.000000018     -1.165377516     -1.539680765
H        0.000000030     -2.631675687     -0.399525215
H       -0.000000011     -1.194051595      1.543703106
C        0.000000004      0.733564889      0.551479100
C        0.000000063      1.548391456     -0.517468532
H       -0.000000009      1.194051658      1.543703205
H       -0.000000020      2.631675808     -0.399525172
H       -0.000000010      1.165377544     -1.539680891
    &END COORD
    &KIND H
      BASIS_SET DZVP-MOLOPT-GTH-q1
      POTENTIAL GTH-PBE-q1
    &END
    &KIND C
      BASIS_SET DZVP-MOLOPT-GTH-q4
      POTENTIAL GTH-PBE-q4
    &END
  &END SUBSYS
&END FORCE_EVAL

&MOTION
  &PRINT
    &VELOCITIES OFF
    &END
  &END
  &BAND
    NPROC_REP 4
    BAND_TYPE CI-NEB
    NUMBER_OF_REPLICA 5
    K_SPRING 0.05
    ROTATE_FRAMES T
    &CI_NEB
       NSTEPS_IT  5
    &END
    &OPTIMIZE_BAND
      &DIIS
       MAX_STEPS 200
       MAX_SD_STEPS 10
      &END
    &END
    &REPLICA
      COORD_FILE_NAME  ./start.xyz
    &END
    &REPLICA
      COORD_FILE_NAME  ./1.xyz
    &END
    &REPLICA
      COORD_FILE_NAME  ./2.xyz
    &END
    &REPLICA
      COORD_FILE_NAME  ./3.xyz
    &END
    &REPLICA
      COORD_FILE_NAME  ./finish.xyz
    &END
    &PROGRAM_RUN_INFO
    &END
    &CONVERGENCE_INFO
    &END
  &END BAND
&END MOTION




More information about the CP2K-user mailing list