POSNICS - Revision history

Csheldon at 09:04, 10 March 2026

2026-03-10T09:04:22Z

← Older revision		Revision as of 09:04, 10 March 2026
Line 1:		Line 1:
	~~{{not released}}~~
	{{Available\|6.6.0}}		{{Available\|6.6.0}}
	The {{FILE\|POSNICS}} file is an input file that defines the positions to calculate the NMR nucleus-independent chemical shielding (NICS). If it is present in the directory running the job, it will be used by default, though it can be made explicit using {{TAG\|LPOSNICS\|True}}. The first line defines the number of NICS positions, followed by the positions of the NICS in direct coordinates, i.e., as fractions of the lattice parameters <math>{\vec a}_1, {\vec a}_2</math> and <math>{\vec a}_3</math>:		The {{FILE\|POSNICS}} file is an input file that defines the positions to calculate the NMR nucleus-independent chemical shielding (NICS). If it is present in the directory running the job, it will be used by default, though it can be made explicit using {{TAG\|LPOSNICS\|True}}. The first line defines the number of NICS positions, followed by the positions of the NICS in direct coordinates, i.e., as fractions of the lattice parameters <math>{\vec a}_1, {\vec a}_2</math> and <math>{\vec a}_3</math>:

Csheldon at 08:57, 29 January 2026

2026-01-29T08:57:26Z

← Older revision		Revision as of 08:57, 29 January 2026
Line 1:		Line 1:
	{{not released}}		{{not released}}
			{{Available\|6.6.0}}
	The {{FILE\|POSNICS}} file is an input file that defines the positions to calculate the NMR nucleus-independent chemical shielding (NICS). If it is present in the directory running the job, it will be used by default, though it can be made explicit using {{TAG\|LPOSNICS\|True}}. The first line defines the number of NICS positions, followed by the positions of the NICS in direct coordinates, i.e., as fractions of the lattice parameters <math>{\vec a}_1, {\vec a}_2</math> and <math>{\vec a}_3</math>:		The {{FILE\|POSNICS}} file is an input file that defines the positions to calculate the NMR nucleus-independent chemical shielding (NICS). If it is present in the directory running the job, it will be used by default, though it can be made explicit using {{TAG\|LPOSNICS\|True}}. The first line defines the number of NICS positions, followed by the positions of the NICS in direct coordinates, i.e., as fractions of the lattice parameters <math>{\vec a}_1, {\vec a}_2</math> and <math>{\vec a}_3</math>:
	<pre>		<pre>

Singraber at 08:11, 24 October 2025

2025-10-24T08:11:52Z

← Older revision		Revision as of 08:11, 24 October 2025
Line 1:		Line 1:
	{{not released}}		{{not released}}

	The {{FILE\|POSNICS}} file is an input file that defines the positions to calculate the NMR nucleus-independent chemical shielding (NICS). If it is present in the directory running the job, it will be used by default, though it can be made explicit using {{~~TAGO~~\|LPOSNICS\|True}}. The first line defines the number of NICS positions, followed by the positions of the NICS in direct coordinates, i.e., as fractions of the lattice parameters <math>{\vec a}_1, {\vec a}_2</math> and <math>{\vec a}_3</math>:		The {{FILE\|POSNICS}} file is an input file that defines the positions to calculate the NMR nucleus-independent chemical shielding (NICS). If it is present in the directory running the job, it will be used by default, though it can be made explicit using {{TAG\|LPOSNICS\|True}}. The first line defines the number of NICS positions, followed by the positions of the NICS in direct coordinates, i.e., as fractions of the lattice parameters <math>{\vec a}_1, {\vec a}_2</math> and <math>{\vec a}_3</math>:
	<pre>		<pre>
	10000		10000

Csheldon: Csheldon moved page Construction:POSNICS to POSNICS

2025-03-21T14:20:00Z

Csheldon moved page Construction:POSNICS to POSNICS

← Older revision	Revision as of 14:20, 21 March 2025
(No difference)

Csheldon at 14:19, 21 March 2025

2025-03-21T14:19:52Z

← Older revision		Revision as of 14:19, 21 March 2025
Line 17:		Line 17:
	{{TAG\|LCHIMAG}}, {{FILE\|NUCIND}}, {{TAG\|LPOSNICS}}		{{TAG\|LCHIMAG}}, {{FILE\|NUCIND}}, {{TAG\|LPOSNICS}}

	~~<!--~~[[Category:INCAR tag]][[Category:NMR]]~~-->~~		[[Category:INCAR tag]][[Category:NMR]]

Csheldon at 08:50, 13 March 2025

2025-03-13T08:50:40Z

← Older revision		Revision as of 08:50, 13 March 2025
Line 1:		Line 1:
	{{not released}}		{{not released}}

	The {{FILE\|POSNICS}} file is an input file that defines the positions to calculate the NMR nucleus independent chemical shielding (NICS). If it is present in the directory running the job, it will be used by default, though it can be made explicit using {{TAGO\|LPOSNICS\|True}}. The first line defines the number of NICS positions, followed by the positions of the NICS in direct coordinates, i.e., as fractions of the lattice parameters <math>{\vec a}_1, {\vec a}_2</math> and <math>{\vec a}_3</math>:		The {{FILE\|POSNICS}} file is an input file that defines the positions to calculate the NMR nucleus-independent chemical shielding (NICS). If it is present in the directory running the job, it will be used by default, though it can be made explicit using {{TAGO\|LPOSNICS\|True}}. The first line defines the number of NICS positions, followed by the positions of the NICS in direct coordinates, i.e., as fractions of the lattice parameters <math>{\vec a}_1, {\vec a}_2</math> and <math>{\vec a}_3</math>:
	<pre>		<pre>
	10000		10000

Csheldon at 08:42, 13 March 2025

2025-03-13T08:42:30Z

← Older revision		Revision as of 08:42, 13 March 2025
Line 1:		Line 1:
	{{not released}}		{{not released}}

	The {{FILE\|POSNICS}} file is an input file that defines the positions to calculate the NMR ~~nuclear-~~independent chemical ~~shift~~ (NICS). If it is present in the directory running the job, it will be used by default, though it can be made explicit using {{TAGO\|LPOSNICS\|True}}. The first line defines the number of NICS positions, followed by the positions of the NICS in direct coordinates, i.e., as fractions of the lattice parameters <math>{\vec a}_1, {\vec a}_2</math> and <math>{\vec a}_3</math>:		The {{FILE\|POSNICS}} file is an input file that defines the positions to calculate the NMR nucleus independent chemical shielding (NICS). If it is present in the directory running the job, it will be used by default, though it can be made explicit using {{TAGO\|LPOSNICS\|True}}. The first line defines the number of NICS positions, followed by the positions of the NICS in direct coordinates, i.e., as fractions of the lattice parameters <math>{\vec a}_1, {\vec a}_2</math> and <math>{\vec a}_3</math>:
	<pre>		<pre>
	10000		10000

Csheldon at 17:02, 12 March 2025

2025-03-12T17:02:54Z

← Older revision		Revision as of 17:02, 12 March 2025
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	{{TAG\|LCHIMAG}}, {{FILE\|NUCIND}}, {{TAG\|LPOSNICS}}		{{TAG\|LCHIMAG}}, {{FILE\|NUCIND}}, {{TAG\|LPOSNICS}}

	~~== References ==~~

	<!--[[Category:INCAR tag]][[Category:NMR]]-->		<!--[[Category:INCAR tag]][[Category:NMR]]-->

Csheldon: Created page with "{{not released}} The {{FILE|POSNICS}} file is an input file that defines the positions to calculate the NMR nuclear-independent chemical shift (NICS). If it is present in the directory running the job, it will be used by default, though it can be made explicit using {{TAGO|LPOSNICS|True}}. The first line defines the number of NICS positions, followed by the positions of the NICS in direct coordinates, i.e., as fractions of the lattice parameters ${\vec a}_1, {\vec..."$

2025-03-12T16:54:24Z

Created page with "{{not released}} The {{FILE|POSNICS}} file is an input file that defines the positions to calculate the NMR nuclear-independent chemical shift (NICS). If it is present in the directory running the job, it will be used by default, though it can be made explicit using {{TAGO|LPOSNICS|True}}. The first line defines the number of NICS positions, followed by the positions of the NICS in direct coordinates, i.e., as fractions of the lattice parameters <math>{\vec a}_1, {\vec..."

New page

{{not released}}

The {{FILE|POSNICS}} file is an input file that defines the positions to calculate the NMR nuclear-independent chemical shift (NICS). If it is present in the directory running the job, it will be used by default, though it can be made explicit using {{TAGO|LPOSNICS|True}}. The first line defines the number of NICS positions, followed by the positions of the NICS in direct coordinates, i.e., as fractions of the lattice parameters <math>{\vec a}_1, {\vec a}_2</math> and <math>{\vec a}_3</math>:
<pre>
10000
0.0 0.0 0.5
0.0 0.01 0.5
0.0 0.02 0.5
...
0.99 0.97 0.5
0.99 0.98 0.5
0.99 0.99 0.5
</pre>

== Related tags and articles ==

{{TAG|LCHIMAG}}, {{FILE|NUCIND}}, {{TAG|LPOSNICS}}

== References ==