PCDAT: Difference between revisions

Revision as of 08:38, 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 27: / Line 27: @@
 *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 {{TAGBL|INCAR}} file (the tag {{TAGBL|System}}.
+*Line 3: Header of {{TAG|INCAR}} file (the tag {{TAG|SYSTEM}}).