CI BAND calculation

Nikita vakul... at gmail.com
Fri Sep 16 08:05:10 CEST 2011


Hello, Teo!
Thanks for your prompt reply!

    > 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...

> I'm trying to do CI NEB calculation but have a few questions
 I sent the output on your email (there's no option to attach files in
google groups)
 
*******************************************************************************
 
*******************************************************************************
 
**
**
 **  ########     ###    ##    ## ########    Nudged Elastic Band
Method      **
 **  ##     ##   ## ##   ###   ## ##     ##   String
Method                   **
 **  ##     ##  ##   ##  ####  ## ##
##                                   **
 **  ########  ##     ## ## ## ## ##     ##   Number of
Images :            5 **
 **  ##     ## ######### ##  #### ##     ##   Number of
Replicas:          30 **
 **  ##     ## ##     ## ##   ### ##     ##   Number of Procs/
Rep:          4 **
 **  ########  ##     ## ##    ##
########                                    **
 **                                           T. Laino
2009-2010             **
 
*******************************************************************************
 
*******************************************************************************


    > (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..

I looked at this example and that's not clear what to write in coord
section and replica section. In this input in coord section I wrote
the initial configuration (the file start.xyz), and in replica section
I wrote coordinates of all configurations (initial, final and
intermediate). Am I right?

Best regards,
Nikita

On Sep 15, 11:05 am, Teodoro Laino <teodor... at gmail.com> wrote:
> 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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