[CP2K:3491] CI BAND calculation

Teodoro Laino teodor... at gmail.com
Thu Sep 15 09:05:42 CEST 2011


On Sep 15, 2011, at 9:02 AM, Nikita wrote:

> 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 (?!?)
That's not possible. Please attach the corresponding output...

> (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?
please refer to the regtest: you can find this information in them..

> 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
> 
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