PCDAT: Difference between revisions

Revision as of 08:46, 17 June 2019

The PCDAT file contains the pair correlation function. For dynamic simulations (IBRION $\geq$ 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  64   1   0  0.2002283E+02  0.2000000E+04
  CAR
 unknown system
   0   0   0
   1   1
 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
  ...

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 29: / Line 29: @@
 *Line 3: Header of {{TAG|INCAR}} file (the tag {{TAG|SYSTEM}}).
 *Line 4: 0, 0, 0 (all fixed output).
-*Line 5: 1,
+*Line 5: 1 (fixed output), {{TAG|KBLOCK}}<math>\times</math>{{TAG|NBLOCK}}.
+*Line 6: {{TAG|NPACO}}, {{TAG|NPACO}}, {{TAG|NPACO}}.
+*Line 7: {{TAG|NPACO}}.
+*Line 8: 10<sup>-10</sup> (fixed output).
+*Line 9: {{TAG|APACO}}<math>\times</math>10<sup>-10</sup>/{{TAG|NPACO}}.
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 [[Category:Files]][[Category:Output Files]]