Author Topic: The usage of block_file  (Read 2962 times)

rshukre

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Re: The usage of block_file
« Reply #15 on: September 28, 2021, 06:52:03 PM »
Thank you for the response Dr. Dubbeldam. You are right, with blocking,  the He void fraction is 0.43, as opposed to 0.49 without blocking. The way I obtained this was installing the latest version of RASPA (2.0.45), as opposed to the earlier version that I was using (RASPA 2.0). In RASPA 2.0, there is no difference in He void fraction computed with and without blocking as can be seen below from the output files.  RASPA 2.0 does not read the block file, as opposed to RASPA 2.0.45.

RASPA 2.0 :
Number of pockets blocked in a unitcell: 0
   Pockets are blocked for this component
   Block-pockets Filename: FAU.block

RASPA 2.0.45 :

Number of pockets blocked in a unitcell: 56
   Pockets are blocked for this component
   Block-pockets Filename: FAU.block
      Block center: 9.412125 21.961625 9.412125  distance: 3.000000
      Block center: 21.961625 21.961625 21.961625  distance: 3.000000
      Block center: 9.412125 9.412125 21.961625  distance: 3.000000
      Block center: 21.961625 9.412125 9.412125  distance: 3.000000
      Block center: 15.686875 3.137375 15.686875  distance: 3.000000
      Block center: 3.137375 3.137375 3.137375  distance: 3.000000
      Block center: 15.686875 15.686875 3.137375  distance: 3.000000
      Block center: 3.137375 15.686875 15.686875  distance: 3.000000
      Block center: 0.000000 0.000000 0.000000  distance: 1.000000
      Block center: 6.274750 6.274750 0.000000  distance: 1.000000
      Block center: 12.549500 12.549500 0.000000  distance: 1.000000
      Block center: 18.824250 18.824250 0.000000  distance: 1.000000
      Block center: 6.274750 0.000000 6.274750  distance: 1.000000
      Block center: 12.549500 0.000000 12.549500  distance: 1.000000
      Block center: 18.824250 0.000000 18.824250  distance: 1.000000
      Block center: 0.000000 6.274750 6.274750  distance: 1.000000
      Block center: 0.000000 12.549500 12.549500  distance: 1.000000
      Block center: 0.000000 18.824250 18.824250  distance: 1.000000
      Block center: 12.549500 6.274750 18.824250  distance: 1.000000
      Block center: 12.549500 18.824250 6.274750  distance: 1.000000
      Block center: 18.824250 12.549500 6.274750  distance: 1.000000
      Block center: 6.274750 12.549500 18.824250  distance: 1.000000
      Block center: 6.274750 18.824250 12.549500  distance: 1.000000
      Block center: 18.824250 6.274750 12.549500  distance: 1.000000
      Block center: 23.791760 23.791760 20.131489  distance: 0.500000
      Block center: 20.131489 20.131489 20.131489  distance: 0.500000
      Block center: 20.131489 23.791760 23.791760  distance: 0.500000
      Block center: 23.791760 20.131489 23.791760  distance: 0.500000
      Block center: 11.242260 11.242260 20.131489  distance: 0.500000
      Block center: 7.581989 7.581989 20.131489  distance: 0.500000
      Block center: 7.581989 11.242260 23.791760  distance: 0.500000
      Block center: 11.242260 7.581989 23.791760  distance: 0.500000
      Block center: 4.967510 1.307239 1.307239  distance: 0.500000
      Block center: 4.967510 4.967510 4.967510  distance: 0.500000
      Block center: 1.307239 1.307239 4.967510  distance: 0.500000
      Block center: 1.307239 4.967510 1.307239  distance: 0.500000
      Block center: 4.967510 13.856739 13.856739  distance: 0.500000
      Block center: 4.967510 17.517010 17.517010  distance: 0.500000
      Block center: 1.307239 13.856739 17.517010  distance: 0.500000
      Block center: 1.307239 17.517010 13.856739  distance: 0.500000
      Block center: 20.131489 7.581989 7.581989  distance: 0.500000
      Block center: 20.131489 11.242260 11.242260  distance: 0.500000
      Block center: 23.791760 7.581989 11.242260  distance: 0.500000
      Block center: 23.791760 11.242260 7.581989  distance: 0.500000
      Block center: 13.856739 13.856739 4.967510  distance: 0.500000
      Block center: 17.517010 17.517010 4.967510  distance: 0.500000
      Block center: 13.856739 17.517010 1.307239  distance: 0.500000
      Block center: 17.517010 13.856739 1.307239  distance: 0.500000
      Block center: 17.517010 4.967510 17.517010  distance: 0.500000
      Block center: 13.856739 4.967510 13.856739  distance: 0.500000
      Block center: 13.856739 1.307239 17.517010  distance: 0.500000
      Block center: 17.517010 1.307239 13.856739  distance: 0.500000
      Block center: 7.581989 20.131489 7.581989  distance: 0.500000
      Block center: 11.242260 20.131489 11.242260  distance: 0.500000
      Block center: 7.581989 23.791760 11.242260  distance: 0.500000
      Block center: 11.242260 23.791760 7.581989  distance: 0.500000