PCDAT - Revision history

Singraber at 12:42, 16 February 2024

2024-02-16T12:42:33Z

← Older revision		Revision as of 12:42, 16 February 2024
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	*Line 3: Header of {{TAG\|INCAR}} file (the tag {{TAG\|SYSTEM}}).		*Line 3: Header of {{TAG\|INCAR}} file (the tag {{TAG\|SYSTEM}}).
	*Line 4: 0, 0, 0 (all fixed output).		*Line 4: 0, 0, 0 (all fixed output).
	*Line 5: 1 (fixed output), ~~{{TAG\|KBLOCK}}<math>\times</math>~~{{TAG\|NBLOCK}}.		*Line 5: 1 (fixed output), {{TAG\|NBLOCK}}.
	*Line 6: {{TAG\|NPACO}}, {{TAG\|NPACO}}, {{TAG\|NPACO}}.		*Line 6: {{TAG\|NPACO}}, {{TAG\|NPACO}}, {{TAG\|NPACO}}.
	*Line 7: {{TAG\|NPACO}}.		*Line 7: {{TAG\|NPACO}}.

Kresse at 16:07, 21 March 2023

2023-03-21T16:07:29Z

← Older revision		Revision as of 16:07, 21 March 2023
Line 67:		Line 67:

	The order of species combinations (columns of the pair correlation function) follows column-wise the lower triangle of the species correlation matrix. That means for 3 species the order is the following:		The order of species combinations (columns of the pair correlation function) follows column-wise the lower triangle of the species correlation matrix. That means for 3 species the order is the following:
	1-1 1-2 1-3 2-2 2-3 3-3		total 1-1 1-2 1-3 2-2 2-3 3-3
	The numbers ~~are~~ the species ~~with respect to~~ the {{TAG\|POSCAR}}/{{TAG\|POTCAR}} file.		The numbers listed above corresponds to the species as encountered in the {{TAG\|POSCAR}}/{{TAG\|POTCAR}} file. The first column (total) reports the total pair correlation function.

	The PCDAT file contains no abscissa. To obtain the pair correlation functions with the corresponding abscissa the following 'bash/awk' script can be used:		The PCDAT file contains no abscissa. To obtain the pair correlation functions with the corresponding abscissa the following 'bash/awk' script can be used:

Karsai at 08:11, 11 April 2022

2022-04-11T08:11:19Z

← Older revision		Revision as of 08:11, 11 April 2022
Line 71:		Line 71:

	The PCDAT file contains no abscissa. To obtain the pair correlation functions with the corresponding abscissa the following 'bash/awk' script can be used:		The PCDAT file contains no abscissa. To obtain the pair correlation functions with the corresponding abscissa the following 'bash/awk' script can be used:

	~~<!-- <div class="toccolours mw-customtoggle-script">'''Click to show/''pair_correlation_xny.sh''</div> -->~~
	~~<!-- <div class="mw-collapsible mw-collapsed" id="mw-customcollapsible-script">{{:pair_correlation_function_xny_script}}</div> -->~~

	<div class="toccolours mw-customtoggle-script">'''Click to show/''pair_correlation_xny.sh''</div>		<div class="toccolours mw-customtoggle-script">'''Click to show/''pair_correlation_xny.sh''</div>
	<div class="mw-collapsible mw-collapsed" id="mw-customcollapsible-script">		<div class="mw-collapsible mw-collapsed" id="mw-customcollapsible-script">

Karsai at 08:08, 11 April 2022

2022-04-11T08:08:32Z

← Older revision		Revision as of 08:08, 11 April 2022
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	<div class="toccolours mw-customtoggle-script">'''Click to show/''pair_correlation_xny.sh''</div>		<div class="toccolours mw-customtoggle-script">'''Click to show/''pair_correlation_xny.sh''</div>
	<div class="mw-collapsible mw-collapsed" id="mw-customcollapsible-script">		<div class="mw-collapsible mw-collapsed" id="mw-customcollapsible-script">
			<pre>
	file=PCDAT		file=PCDAT
	awk <$file >PCDAT.xy '		awk <$file >PCDAT.xy '
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	}		}
	'		'
			</pre>
	</div>		</div>

Karsai at 08:05, 11 April 2022

2022-04-11T08:05:37Z

← Older revision		Revision as of 08:05, 11 April 2022
Line 72:		Line 72:
	The PCDAT file contains no abscissa. To obtain the pair correlation functions with the corresponding abscissa the following 'bash/awk' script can be used:		The PCDAT file contains no abscissa. To obtain the pair correlation functions with the corresponding abscissa the following 'bash/awk' script can be used:

	<! <div class="toccolours mw-customtoggle-script">'''Click to show/''pair_correlation_xny.sh''</div>		<!-- <div class="toccolours mw-customtoggle-script">'''Click to show/''pair_correlation_xny.sh''</div> -->
	<! <div class="mw-collapsible mw-collapsed" id="mw-customcollapsible-script">{{:pair_correlation_function_xny_script}}</div>		<!-- <div class="mw-collapsible mw-collapsed" id="mw-customcollapsible-script">{{:pair_correlation_function_xny_script}}</div> -->

	<div class="toccolours mw-customtoggle-script">'''Click to show/''pair_correlation_xny.sh''</div>		<div class="toccolours mw-customtoggle-script">'''Click to show/''pair_correlation_xny.sh''</div>

Karsai at 08:04, 11 April 2022

2022-04-11T08:04:52Z

← Older revision		Revision as of 08:04, 11 April 2022
Line 72:		Line 72:
	The PCDAT file contains no abscissa. To obtain the pair correlation functions with the corresponding abscissa the following 'bash/awk' script can be used:		The PCDAT file contains no abscissa. To obtain the pair correlation functions with the corresponding abscissa the following 'bash/awk' script can be used:

	<div class="toccolours mw-customtoggle-script">'''Click to show/''pair_correlation_xny.sh''</div>		<! <div class="toccolours mw-customtoggle-script">'''Click to show/''pair_correlation_xny.sh''</div>
	<div class="mw-collapsible mw-collapsed" id="mw-customcollapsible-script">{{:pair_correlation_function_xny_script}}</div>		<! <div class="mw-collapsible mw-collapsed" id="mw-customcollapsible-script">{{:pair_correlation_function_xny_script}}</div>

	<div class="toccolours mw-customtoggle-script">'''Click to show/''pair_correlation_xny.sh''</div>		<div class="toccolours mw-customtoggle-script">'''Click to show/''pair_correlation_xny.sh''</div>

Karsai at 08:03, 11 April 2022

2022-04-11T08:03:10Z

← Older revision		Revision as of 08:03, 11 April 2022
Line 73:		Line 73:

	<div class="toccolours mw-customtoggle-script">'''Click to show/''pair_correlation_xny.sh''</div>		<div class="toccolours mw-customtoggle-script">'''Click to show/''pair_correlation_xny.sh''</div>
			<div class="mw-collapsible mw-collapsed" id="mw-customcollapsible-script">{{:pair_correlation_function_xny_script}}</div>

	<div class="toccolours mw-customtoggle-script">'''Click to show/''pair_correlation_xny.sh''</div>		<div class="toccolours mw-customtoggle-script">'''Click to show/''pair_correlation_xny.sh''</div>
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	}		}
	'		'
	~~{{:pair_correlation_function_xny_script}}~~</div>		</div>

	To use this script, in your folder with the {{TAG\|PCDAT}} file, please copy the content to ''pair_correlation_xny.sh'' and type the following:		To use this script, in your folder with the {{TAG\|PCDAT}} file, please copy the content to ''pair_correlation_xny.sh'' and type the following:

Karsai at 08:01, 11 April 2022

2022-04-11T08:01:46Z

← Older revision		Revision as of 08:01, 11 April 2022
Line 73:		Line 73:

	<div class="toccolours mw-customtoggle-script">'''Click to show/''pair_correlation_xny.sh''</div>		<div class="toccolours mw-customtoggle-script">'''Click to show/''pair_correlation_xny.sh''</div>
	~~<div class="mw-collapsible mw-collapsed" id="mw-customcollapsible-script">{{:pair_correlation_function_xny_script}}</div>~~

	~~<div class="toccolours mw-customtoggle-script">'''Click to show/~~

			<div class="toccolours mw-customtoggle-script">'''Click to show/''pair_correlation_xny.sh''</div>
			<div class="mw-collapsible mw-collapsed" id="mw-customcollapsible-script">
	file=PCDAT		file=PCDAT
	awk <$file >PCDAT.xy '		awk <$file >PCDAT.xy '
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	}		}
	'		'
	~~</div>~~		{{:pair_correlation_function_xny_script}}</div>
	~~<div class="mw-collapsible mw-collapsed" id="mw-customcollapsible-script">~~{{:pair_correlation_function_xny_script}}</div>

	To use this script, in your folder with the {{TAG\|PCDAT}} file, please copy the content to ''pair_correlation_xny.sh'' and type the following:		To use this script, in your folder with the {{TAG\|PCDAT}} file, please copy the content to ''pair_correlation_xny.sh'' and type the following:

Karsai at 07:59, 11 April 2022

2022-04-11T07:59:53Z

← Older revision		Revision as of 07:59, 11 April 2022
Line 73:		Line 73:

	<div class="toccolours mw-customtoggle-script">'''Click to show/''pair_correlation_xny.sh''</div>		<div class="toccolours mw-customtoggle-script">'''Click to show/''pair_correlation_xny.sh''</div>
			<div class="mw-collapsible mw-collapsed" id="mw-customcollapsible-script">{{:pair_correlation_function_xny_script}}</div>

			<div class="toccolours mw-customtoggle-script">'''Click to show/

			file=PCDAT
			awk <$file >PCDAT.xy '
			NR==8 { pcskal=$1}
			NR==9 { pcfein=$1}
			NR==7 { npaco=$1}
			NR>=13 {
			line=line+1
			if (line==1) s=s+1
			if (line==(npaco+1)) {
			print " "
			line=0
			}
			else {
			a1[line]= a1[line] + $1
			a2[line]= a2[line] + $2
			a3[line]= a3[line] + $3
			a4[line]= a4[line] + $4
			print (line-0.5)*pcfein/pcskal,$1,$2, $3, $4, $5
			}
			}
			END {
			print "final sets=", s
			for (line=1 ; line<=npaco ; line++)
			print (line-0.5)*pcfein/pcskal,a1[line]/s,a2[line]/s,a3[line]/s,a4[line]/s
			}
			'
			</div>
	<div class="mw-collapsible mw-collapsed" id="mw-customcollapsible-script">{{:pair_correlation_function_xny_script}}</div>		<div class="mw-collapsible mw-collapsed" id="mw-customcollapsible-script">{{:pair_correlation_function_xny_script}}</div>

Huebsch at 07:23, 11 April 2022

2022-04-11T07:23:44Z

← Older revision		Revision as of 07:23, 11 April 2022
Line 65:		Line 65:
	*Following that the next {{TAG\|NPACO}} lines show the pair correlation function for each species combination.		*Following that the next {{TAG\|NPACO}} lines show the pair correlation function for each species combination.
	*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.		*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.


	The order of species combinations (columns of the pair correlation function) follows column-wise the lower triangle of the species correlation matrix. That means for 3 species the order is the following:		The order of species combinations (columns of the pair correlation function) follows column-wise the lower triangle of the species correlation matrix. That means for 3 species the order is the following:
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	----		----

	[[Category:Files]][[Category:Output ~~Files~~]]		[[Category:Files]][[Category:Output files\|Output files]][[Category:Ensemble properties\|Ensemble properties]][[Category:Symmetry\|Symmetry]]

← Older revision		Revision as of 12:42, 16 February 2024
Line 55:		Line 55:
	*Line 3: Header of {{TAG\|INCAR}} file (the tag {{TAG\|SYSTEM}}).		*Line 3: Header of {{TAG\|INCAR}} file (the tag {{TAG\|SYSTEM}}).
	*Line 4: 0, 0, 0 (all fixed output).		*Line 4: 0, 0, 0 (all fixed output).
	*Line 5: 1 (fixed output), ~~{{TAG\|KBLOCK}}<math>\times</math>~~{{TAG\|NBLOCK}}.		*Line 5: 1 (fixed output), {{TAG\|NBLOCK}}.
	*Line 6: {{TAG\|NPACO}}, {{TAG\|NPACO}}, {{TAG\|NPACO}}.		*Line 6: {{TAG\|NPACO}}, {{TAG\|NPACO}}, {{TAG\|NPACO}}.
	*Line 7: {{TAG\|NPACO}}.		*Line 7: {{TAG\|NPACO}}.