PCDAT

The PCDAT file contains the pair correlation function. For dynamic simulations (IBRION$\ge$0) 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   8   1   0  0.8163705E+01  0.1000000E+04
 CAR
 structure name
   0   0   0
   1   1
 350 350 350
 350
  0.1000000E-09
  0.2857143E-11
   1
  0.1000000E-14  0.4027100E-09  0.4027100E-09  0.4027100E-09
  0.2410163E+04  0.2410163E+04
  0.000  0.000  0.000  0.000
  0.000  0.000  0.000  0.000
  0.000  0.000  0.000  0.000
  0.000  0.000  0.000  0.000
  0.000  0.000  0.000  0.000
  0.000  0.000  0.000  0.000
  0.000  0.000  0.000  0.000
  0.000  0.000  0.000  0.000
  0.000  0.000  0.000  0.000
  0.000  0.000  0.000  0.000
  0.000  0.000  0.000  0.000
  0.000  0.000  0.000  0.000
  0.000  0.000  0.000  0.000
  ...
  0.000  0.000  0.000  0.000
  0.165  0.000  0.331  0.000
  0.000  0.000  0.000  0.000
  0.152  0.000  0.304  0.000
  0.293  0.000  0.585  0.000
  0.844  0.000  1.688  0.000
  1.218  0.000  2.436  0.000
  1.173  0.000  2.346  0.000
  1.256  0.000  2.512  0.000
  1.453  0.000  2.906  0.000
  1.168  0.000  2.337  0.000
  1.918  0.000  3.836  0.000
  0.981  0.000  1.962  0.000
  1.580  0.000  3.161  0.000
  0.917  0.000  1.834  0.000
  0.986  0.000  1.972  0.000
  1.528  0.000  3.056  0.000
  1.203  0.000  2.405  0.000
  0.538  0.000  1.076  0.000
  0.869  0.000  1.739  0.000
  0.759  0.000  1.518  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), KBLOCK$\times$NBLOCK.
• Line 6: NPACO, NPACO, NPACO.
• Line 7: NPACO.
• Line 8: 10^-10 (fixed output).
• Line 9: APACO$\times$10^-10/NPACO.
• Line 10: NSW/NBLOCK/KBLOCK.
• Line 11: POTIM$\times$10^-15, norm of lattice vector 1 times 10^-10, norm of lattice vector 2 times 10^-10, norm of lattice vector 3 times 10^-10.
• Line 12-(12+NPACO): Input mean temperature/(NBLOCK$\times$KBLOCK), actual mean temperature. Following that the next NPACO show the pair correlation function.
• Optional (KBLOCK$\times$NBLOCK/NSW)$\times$NPACO+1 lines: The above is repeated KBLOCK$\times$NBLOCK/NSW times.

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