LEFG - Revision history

Csheldon at 11:35, 12 May 2025

2025-05-12T11:35:51Z

← Older revision		Revision as of 11:35, 12 May 2025
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	{{NB\|important\|For heavy nuclei inaccuracies are to be expected because of an incomplete treatment of relativistic effects.}}		{{NB\|important\|For heavy nuclei inaccuracies are to be expected because of an incomplete treatment of relativistic effects.}}

	A guide for calculating the electric field gradient can be found [[Calculating the electric field gradient\|~~here~~]].		A guide for calculating the electric field gradient can be found in this [[Calculating the electric field gradient\|article]].

	==Output==		==Output==

2025-03-25T11:28:27Z

← Older revision		Revision as of 11:28, 25 March 2025
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	== Related tags and articles ==		== Related tags and articles ==
	{{TAG\|QUAD_EFG}}		{{TAG\|QUAD_EFG}}

			[[Calculating the electric field gradient]]

	{{sc\|LEFG\|Examples\|Examples that use this tag}}		{{sc\|LEFG\|Examples\|Examples that use this tag}}

2025-03-25T11:27:18Z

← Older revision		Revision as of 11:27, 25 March 2025
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	{{NB\|important\|For heavy nuclei inaccuracies are to be expected because of an incomplete treatment of relativistic effects.}}		{{NB\|important\|For heavy nuclei inaccuracies are to be expected because of an incomplete treatment of relativistic effects.}}

	A guide for calculating the ~~hyperfine coupling constant~~ can be found [[Calculating the electric field gradient\|here]].		A guide for calculating the electric field gradient can be found [[Calculating the electric field gradient\|here]].

	==Output==		==Output==

2025-03-25T11:25:07Z

← Older revision		Revision as of 11:25, 25 March 2025
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	{{NB\|mind\|Several definitions of <math>C_q</math> are used in the NMR community, ensure that you are comparing between the same definitions in calculation and experiment.}}		{{NB\|mind\|Several definitions of <math>C_q</math> are used in the NMR community, ensure that you are comparing between the same definitions in calculation and experiment.}}
	{{NB\|important\|For heavy nuclei inaccuracies are to be expected because of an incomplete treatment of relativistic effects.}}		{{NB\|important\|For heavy nuclei inaccuracies are to be expected because of an incomplete treatment of relativistic effects.}}

			A guide for calculating the hyperfine coupling constant can be found [[Calculating the electric field gradient\|here]].

	==Output==		==Output==

2025-03-07T15:25:34Z

@@ Line 17: / Line 17: @@
 {{NB|mind|Several definitions of <math>C_q</math> are used in the NMR community, ensure that you are comparing between the same definitions in calculation and experiment.}}
 {{NB|important|For heavy nuclei inaccuracies are to be expected because of an incomplete treatment of relativistic effects.}}
 ==Output==

2025-03-07T15:21:48Z

Input

← Older revision		Revision as of 15:21, 7 March 2025
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	A typical {{FILE\|INCAR}} file is given below:		A typical {{FILE\|INCAR}} file is given below:

	~~<pre>~~
	~~ENCUT = 400~~
	~~ISMEAR = 0; SIGMA = 0.01~~

	EDIFF = 1E-8		{{TAGBL\|ENCUT}} = 400
	PREC = Accurate		{{TAGBL\|ISMEAR}} = 0; {{TAGBL\|SIGMA}} = 0.01
	LASPH = .TRUE.
			{{TAGBL\|EDIFF}} = 1E-8
			{{TAGBL\|PREC}} = Accurate
			{{TAGBL\|LASPH}} = .TRUE.

			{{TAGBL\|LEFG}} = .TRUE.
			{{TAGBL\|QUAD_EFG}} = 0. -696. 20.44 0. 2.860 # Nuclear quadrupolar moments for Pb I N O D

	~~LEFG = .TRUE.~~
	~~QUAD_EFG = 0. -696. 20.44 0. 2.860 # Nuclear quadrupolar moments for Pb I N O D~~
	~~</pre>~~
	{{NB\|important\|Make sure to replace the {{TAGO\|QUAD_EFG}} in the {{FILE\|INCAR}} with the values for the isotopes in your system.}}		{{NB\|important\|Make sure to replace the {{TAGO\|QUAD_EFG}} in the {{FILE\|INCAR}} with the values for the isotopes in your system.}}

2025-03-06T13:58:00Z

Input

← Older revision		Revision as of 13:58, 6 March 2025
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	LEFG = .TRUE.		LEFG = .TRUE.
	QUAD_EFG = 0. -696. 20.44 0. 2.860		QUAD_EFG = 0. -696. 20.44 0. 2.860 # Nuclear quadrupolar moments for Pb I N O D
	</pre>		</pre>
	{{NB\|important\|Make sure to replace the {{TAGO\|QUAD_EFG}} in the {{FILE\|INCAR}} with the values for the isotopes in your system.}}		{{NB\|important\|Make sure to replace the {{TAGO\|QUAD_EFG}} in the {{FILE\|INCAR}} with the values for the isotopes in your system.}}

2025-03-06T13:57:29Z

Input

← Older revision		Revision as of 13:57, 6 March 2025
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	<pre>		<pre>
	ENCUT = 400 ~~# Plane-wave energy cutoff in eV~~		ENCUT = 400
	ISMEAR = 0; SIGMA = 0.01 ~~# Defines the type of smearing; smearing width in eV~~		ISMEAR = 0; SIGMA = 0.01

	EDIFF = 1E-8 ~~# Energy cutoff criterion for the SCF loop, in eV~~		EDIFF = 1E-8
	PREC = Accurate ~~# Sets the "precision" mode~~		PREC = Accurate
	LASPH = .TRUE. ~~# Non-spherical contributions to the gradient of the density in the PAW spheres~~		LASPH = .TRUE.

	LEFG = .TRUE. ~~# Electric field gradient calculations~~		LEFG = .TRUE.
	QUAD_EFG = 0. -696. 20.44 0. 2.860 ~~# Nuclear quadrupolar moments for Pb I N O D~~		QUAD_EFG = 0. -696. 20.44 0. 2.860
	</pre>		</pre>
	{{NB\|important\|Make sure to replace the {{TAGO\|QUAD_EFG}} in the {{FILE\|INCAR}} with the values for the isotopes in your system.}}		{{NB\|important\|Make sure to replace the {{TAGO\|QUAD_EFG}} in the {{FILE\|INCAR}} with the values for the isotopes in your system.}}

2025-03-06T13:51:11Z

Output

← Older revision		Revision as of 13:51, 6 March 2025
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	</pre>		</pre>

	The corresponding eigenvectors are printed atom-wise. Finally, the quadrupolar parameters are presented, which~~, unlike the EFG, may be measured by experiment~~.		The corresponding eigenvectors are printed atom-wise. Finally, the quadrupolar parameters are presented, which are commonly reported in NMR experiments.

	<pre>		<pre>

2025-03-06T13:39:23Z

@@ Line 15: / Line 15: @@
 To convert the ''V''<sub>zz</sub> values into the ''C''<sub>q</sub> often encountered in NMR literature, one has to specify the nuclear quadrupole moment by means of the {{TAG|QUAD_EFG}}-tag.
 ==Input==
@@ Line 67: / Line 69: @@
         -             -         -
 </pre>
 == Related tags and articles ==