NEB problem

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Just Got Here
Threads 1
Posts 3
Hi there,
I have a problem with the following input.
Could anybody tell me why this input crashes ?

memory 1600 mb

#permanent_dir ./perm
#scratch_dir   ./perm

geometry noautoz noautosym
C 0.48438728 -1.26420666 0.66379632
C 0.48438728 -1.26420666 -0.66379632
C -0.32763055 -0.09123377 1.11105174
C -0.32763055 -0.09123377 -1.11105174
C -1.36089042 -0.02893165 0.00000000
C 0.50866739 1.15402721 0.76530727
C 0.50866739 1.15402721 -0.76530727
H -0.69016477 -0.11291256 -2.13538649
H -0.69016477 -0.11291256 2.13538649
H -1.93888714 0.89733827 0.00000000
H 1.50914212 1.10998500 -1.19387233
H 1.50914212 1.10998500 1.19387233
H 1.09450829 -1.87707752 -1.31279758
H 1.09450829 -1.87707752 1.31279758
H -2.02362675 -0.89310262 0.00000000
H 0.02217904 2.04804733 1.15788544
H 0.02217904 2.04804733 -1.15788544
end

geometry endgeom  noautoz noautosym
   C                        1.12108349    -0.11248844     0.32977975
   C                       -1.12182087    -0.11015749     0.32816942
   C                       -0.00116007    -0.14597503     1.38287044
   C                        0.77964141     1.21535311    -0.40678676
   C                       -0.77660199     1.21737190    -0.40710072
   C                        0.66232832    -1.24188076    -0.58287834
   C                       -0.66405117    -1.24039639    -0.58393294
   H                        2.14614177    -0.17765336     0.69032616
   H                       -2.14754868    -0.17335364     0.68717142
   H                       -0.00249113    -1.05887738     1.97855524
   H                       -0.00075195     0.72367158     2.04543558
   H                        1.20450330     1.24752371    -1.41040115
   H                        1.17494594     2.07152423     0.14408893
   H                       -1.16965513     2.07376415     0.14505045
   H                       -1.20122480     1.25227442    -1.41072808
   H                        1.31498818    -1.85386475    -1.19053208
   H                       -1.31709860    -1.85099580    -1.19256105
end

#### Gaussian DFT ####
basis
* library 3-21G
end

dft
   xc b3lyp
   maxiter 501
end


neb
  nbeads 10
  kbeads 1.0
  maxiter 10
  stepsize 0.10
  print_shift 1
end
task dft neb ignore


Forum Vet
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Posts 1632
Pavlo4
Could you please post your error/output files?

Just Got Here
Threads 1
Posts 3
i have uploaded all files(names are not proper but files are)
http://speedy.sh/RSKZH/neb.zip
Edited On 2:23:21 AM PDT - Sun, Jul 13th 2014 by Pavlo4

  • Bylaska Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Gets Around
Threads 0
Posts 46
I found the problem...Are you able to recompile the code?

Just Got Here
Threads 1
Posts 3
yes I am, where is the problem ?


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