CI BAND calculation
Nikita
vakul... at gmail.com
Thu Sep 15 07:02:08 UTC 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
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