PCDAT: Difference between revisions

Revision as of 10:36, 17 June 2019

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  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), 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.

@@ Line 47: / Line 47: @@
 *Line 10: {{TAG|NSW}}/{{TAG|NBLOCK}}/{{TAG|KBLOCK}}.
 *Line 11: {{TAG|POTIM}}<math>\times</math>10<sup>-15</sup>, norm of lattice vector 1 times 10<sup>-10</sup>, norm of lattice vector 2 times 10<sup>-10</sup>, norm of lattice vector 3 times 10<sup>-10</sup>.
-*Line 12-(12+{{TAG|NPACO}}): Input mean temperature/({{TAG|NBLOCK}}<math>\times</math>{{TAG|KBLOCK}}).
+*Line 12-(12+{{TAG|NPACO}}): Input mean temperature/({{TAG|NBLOCK}}<math>\times</math>{{TAG|KBLOCK}}), actual mean temperature. Following that the next {{TAG|NPACO}} show the pair correlation function.
+*Optional ({{TAG|KBLOCK}}<math>\times</math>{{TAG|NBLOCK}}/{{TAG|NSW}})<math>\times</math>{{TAG|NPACO}}+1 lines: The above is repeated {{TAG|KBLOCK}}<math>\times</math>{{TAG|NBLOCK}}/{{TAG|NSW}} times.
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 [[Category:Files]][[Category:Output Files]]