[CP2K:3493] Re: CI BAND calculation

Teodoro Laino teodor... at gmail.com
Fri Sep 16 06:08:24 UTC 2011
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just replied. Another info: how many procs did you use in your submission ?

On Sep 16, 2011, at 8:05 AM, Nikita wrote:

> 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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