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PCDAT

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The PCDAT file contains the pair correlation function. For dynamic simulations (IBRION0) an averaged pair correlation is written to the file (see also NBLOCK, KBLOCK, NPACO and APACO).

A sample output of the PCDAT file for a 64 atom cell of Si looks as follows:

   1  64   1   0  0.2002283E+02  0.2000000E+04
  CAR
 unknown system
   0   0   0
   1   50
 256 256 256
 256
  0.1000000E-09
  0.6250000E-11
   1
  0.3000000E-14  0.1086180E-08  0.1086180E-08  0.1086180E-08
  0.1998973E+04  0.2065831E+04
  0.000
  0.000
  0.000
  0.000
  0.000
  0.000
  0.000
  0.000
  0.000
  ...
  0.1998973E+04  0.2065831E+04
  0.000
  0.000
  0.000
  0.000
  0.000
  0.000
  0.000
  0.000
  0.000
  ...

Here is the description of each line:

  • Line 1: 1 (fixed output), number of ions, 1 (fixed output), 0 (fixed output), unit cell volume divided by number of atoms, temperature.
  • Line 2: CAR (fixed output).
  • Line 3: Header of INCAR file (the tag SYSTEM).
  • Line 4: 0, 0, 0 (all fixed output).
  • Line 5: 1 (fixed output), KBLOCKNBLOCK.
  • Line 6: NPACO, NPACO, NPACO.
  • Line 7: NPACO.
  • Line 8: 10-10 (fixed output).
  • Line 9: APACO10-10/NPACO.
  • Line 10: NSW/NBLOCK/KBLOCK.
  • Line 11: POTIM10-15, norm of lattice vector 1 times 10-10, norm of lattice vector 2 times 10-10, norm of lattice vector 3 times 10-10.
  • Line 12-(12+NPACO): Input mean temperature/(NBLOCKKBLOCK), actual mean temperature. Following that the next NPACO show the pair correlation function.
  • Optional (KBLOCKNBLOCK/NSW)NPACO+1 lines: The above is repeated KBLOCKNBLOCK/NSW times.