PCDAT: Difference between revisions

Revision as of 08:49, 15 November 2018

The PCDAT file contains the pair correlation function. For dynamic simulations (IBRION[math]\displaystyle{ \ge }[/math]0) an averaged pair correlation is written to the file (see also NBLOCK, KBLOCK, NPACO and APACO).

Contents

Revision as of 22:45, 28 September 2017 (view source) Vaspmaster (talk \| contribs) No edit summary ← Older edit		Revision as of 08:49, 15 November 2018 (view source) Karsai (talk \| contribs) No edit summary Newer edit →
Line 1:		Line 1:
	The {{TAG\|PCDAT}} file contains the pair correlation function. For dynamic simulations ({{TAG\|IBRION}}<math>ge</math>0) an averaged pair correlation is written to the file (see also {{TAG\|NBLOCK}}, {{TAG\|KBLOCK}}, {{TAG\|NPACO}} and {{TAG\|APACO}}).		The {{TAG\|PCDAT}} file contains the pair correlation function. For dynamic simulations ({{TAG\|IBRION}}<math>\ge</math>0) an averaged pair correlation is written to the file (see also {{TAG\|NBLOCK}}, {{TAG\|KBLOCK}}, {{TAG\|NPACO}} and {{TAG\|APACO}}).

	----		----