NiO LSDA+U - Revision history

Ftran at 08:49, 11 April 2023

2023-04-11T08:49:04Z

← Older revision		Revision as of 08:49, 11 April 2023
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	{{TAGBL\|LDAUU}} = 8.00 0.00		{{TAGBL\|LDAUU}} = 8.00 0.00
	{{TAGBL\|LDAUJ}} = 0.95 0.00		{{TAGBL\|LDAUJ}} = 0.95 0.00
	{{TAGBL\|LDAUPRINT}} = 2		{{TAGBL\|LDAUPRINT}} = 1

	{{TAGBL\|LMAXMIX}} = 4 ! Important: mix paw occupancies up to L=4		{{TAGBL\|LMAXMIX}} = 4 ! Important: mix paw occupancies up to L=4

Ftran at 17:58, 6 April 2022

2022-04-06T17:58:20Z

← Older revision		Revision as of 17:58, 6 April 2022
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	== Task ==		== Task ==

	Calculation of antiferromagnetic NiO in the ~~LSDA~~+U (Dudarev's approach).		Calculation of antiferromagnetic NiO in the DFT+U (Dudarev's approach).

	== Input ==		== Input ==
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	{{TAGBL\|LMAXMIX}} = 4 ! Important: mix paw occupancies up to L=4		{{TAGBL\|LMAXMIX}} = 4 ! Important: mix paw occupancies up to L=4

	*Switching on ~~LSDA~~+U using Dudarev's approach ({{TAG\|LDAUTYPE}}=2).		*Switching on DFT+U using Dudarev's approach ({{TAG\|LDAUTYPE}}=2).
	*{{TAG\|LDAUL}} selects the l quantum number for which on site interaction is added (-1 = no on site interaction).		*{{TAG\|LDAUL}} selects the l quantum number for which on site interaction is added (-1 = no on site interaction).
	*The U and J parameters have to be specified.		*The U and J parameters have to be specified.

Karsai: /* Download */

2019-11-14T08:58:27Z

Download

← Older revision		Revision as of 08:58, 14 November 2019
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	== Download ==		== Download ==
	[~~http~~:~~//www.vasp.at/vasp-workshop/examples/4_3_NiO_LSDA~~+U.tgz 4_3_NiO_LSDA+U.tgz]		[[Media:4 3 NiO LSDA+U.tgz\| 4_3_NiO_LSDA+U.tgz]]

	{{Template:Magnetism}}		{{Template:Magnetism}}

Karsai: /* Download */

2017-08-10T11:12:29Z

Download

← Older revision		Revision as of 11:12, 10 August 2017
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	== Download ==		== Download ==
	[http://www.vasp.at/vasp-workshop/examples/4_3_NiO_LSDA+U.tgz 4_3_NiO_LSDA+U.tgz]		[http://www.vasp.at/vasp-workshop/examples/4_3_NiO_LSDA+U.tgz 4_3_NiO_LSDA+U.tgz]
	~~----~~
	~~[[VASP tutorials\|To the list of examples]] or~~ to the [[The_VASP_Manual\|main page]]		{{Template:Magnetism}}

			Back to the [[The_VASP_Manual\|main page]].

	[[Category:Examples]]		[[Category:Examples]]

Karsai: /* Download */

2017-07-04T11:12:21Z

Download

← Older revision		Revision as of 11:12, 4 July 2017
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	[http://www.vasp.at/vasp-workshop/examples/4_3_NiO_LSDA+U.tgz 4_3_NiO_LSDA+U.tgz]		[http://www.vasp.at/vasp-workshop/examples/4_3_NiO_LSDA+U.tgz 4_3_NiO_LSDA+U.tgz]
	----		----
	[[~~VASP_example_calculations~~\|To the list of examples]] or to the [[The_VASP_Manual\|main page]]		[[VASP tutorials\|To the list of examples]] or to the [[The_VASP_Manual\|main page]]

	[[Category:Examples]]		[[Category:Examples]]

Karsai: /* Calculation */

2017-06-13T10:49:29Z

Calculation

← Older revision		Revision as of 10:49, 13 June 2017
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	== Calculation ==		== Calculation ==

	*The sample ~~outpue~~ for the on site occupancies in the {{TAG\|OUTCAR}} file should look like the following (the meaning of the columns after the second equality sign is given below):		=== On site occupancies ===

			*The sample output for the on site occupancies in the {{TAG\|OUTCAR}} file should look like the following (the meaning of the columns after the second equality sign is given below):
	atom = 1 type = 1 1 = 2		atom = 1 type = 1 1 = 2

Line 103:		Line 105:
	o = 0.9599 v = 0.8064 -0.3005 -0.0570 -0.5059 -0.0085 0.0000 0.0000 0.0000 0.0000 0.0000		o = 0.9599 v = 0.8064 -0.3005 -0.0570 -0.5059 -0.0085 0.0000 0.0000 0.0000 0.0000 0.0000
	<math>\qquad \qquad \qquad \qquad \qquad \qquad d_{xy}^{\uparrow} \qquad d_{yz}^{\uparrow} \qquad \quad d_{z^{2}-r^{2}}^{\uparrow} \qquad d_{xz}^{\uparrow} \qquad d_{z^{2}-y^{2}}^{\uparrow} \qquad d_{xy}^{\downarrow} \qquad \quad d_{yz}^{\downarrow} \qquad \quad d_{z^{2}-r^{2}}^{\downarrow} \qquad d_{xz}^{\downarrow} \qquad d_{z^{2}-y^{2}}^{\downarrow}</math>		<math>\qquad \qquad \qquad \qquad \qquad \qquad d_{xy}^{\uparrow} \qquad d_{yz}^{\uparrow} \qquad \quad d_{z^{2}-r^{2}}^{\uparrow} \qquad d_{xz}^{\uparrow} \qquad d_{z^{2}-y^{2}}^{\uparrow} \qquad d_{xy}^{\downarrow} \qquad \quad d_{yz}^{\downarrow} \qquad \quad d_{z^{2}-r^{2}}^{\downarrow} \qquad d_{xz}^{\downarrow} \qquad d_{z^{2}-y^{2}}^{\downarrow}</math>

			=== Magnetic moments ===

	*The sample output for the l dependent local magnetic moments is given in the {{TAG\|OUTCAR}} file:		*The sample output for the l dependent local magnetic moments is given in the {{TAG\|OUTCAR}} file:
Line 116:		Line 120:
	------------------------------------------------		------------------------------------------------
	tot 0.000 -0.002 0.002 0.000		tot 0.000 -0.002 0.002 0.000

			=== DOS ===

	*The Ni lm decomposed DOS for the d states should look like the following:		*The Ni lm decomposed DOS for the d states should look like the following:
	[[File:Fig NiO LSDA U 1.png\|900px]]		[[File:Fig NiO LSDA U 1.png\|900px]]

			=== Total energy ===

			*The on site occupany matrix is not idempotent, hence the total energy contains a penalty contribution.
			*The sample output for the total energy in the {{TAG\|OSZICAR}} file should look like the following:
			...
			DAV: 15 -0.229633055256E+02 -0.11057E-03 -0.50020E-05 520 0.104E-01 0.118E-02
			DAV: 16 -0.229633263321E+02 -0.20806E-04 -0.16650E-05 520 0.492E-02
			1 F= -.22963326E+02 E0= -.22963326E+02 d E =0.000000E+00 mag= 0.0000
			*The sample output for a calculation using just LSDA is given below:
			...
			DAV: 13 -0.267936242334E+02 0.12794E-03 -0.12638E-04 552 0.298E-01 0.169E-02
			DAV: 14 -0.267936352231E+02 -0.10990E-04 -0.21775E-05 520 0.107E-01
			1 F= -.26793635E+02 E0= -.26793635E+02 d E =0.000000E+00 mag= 0.0000
			*The total energy for (U-J)>0 is always higher than for (U-J)=0.
			*Comparing the total energies from calculations with different (U-J) is meaningless!

	== Download ==		== Download ==

Karsai: /* Calculation */

2017-06-13T10:32:18Z

Calculation

@@ Line 103: / Line 103: @@
   o = 0.9599 v =  0.8064 -0.3005 -0.0570 -0.5059 -0.0085  0.0000  0.0000  0.0000  0.0000  0.0000
 <math>\qquad \qquad \qquad \qquad \qquad \qquad d_{xy}^{\uparrow} \qquad d_{yz}^{\uparrow} \qquad \quad d_{z^{2}-r^{2}}^{\uparrow} \qquad  d_{xz}^{\uparrow} \qquad  d_{z^{2}-y^{2}}^{\uparrow} \qquad  d_{xy}^{\downarrow} \qquad \quad d_{yz}^{\downarrow} \qquad \quad  d_{z^{2}-r^{2}}^{\downarrow} \qquad  d_{xz}^{\downarrow} \qquad  d_{z^{2}-y^{2}}^{\downarrow}</math>
 == Download ==

Karsai: /* Calculation */

2017-06-13T10:25:11Z

Calculation

@@ Line 70: / Line 70: @@
 *The sample outpue for the on site occupancies in the {{TAG|OUTCAR}} file should look like the following (the meaning of the columns after the second equality sign is given below):
   atom =    1  type =  1  1 = 2
@@ Line 90: / Line 89: @@
   o = 1.0248 v = -0.0032  0.0016 -1.0000  0.0016  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000
   o = 1.0248 v =  0.0000  0.0027  0.0000 -0.0027  1.0000  0.0000  0.0000  0.0000  0.0000  0.0000
 <math>\qquad \qquad \qquad \qquad \qquad \qquad d_{xy}^{\uparrow} \qquad d_{yz}^{\uparrow} \qquad \quad d_{z^{2}-r^{2}}^{\uparrow} \qquad  d_{xz}^{\uparrow} \qquad  d_{z^{2}-y^{2}}^{\uparrow} \qquad  d_{xy}^{\downarrow} \qquad \quad d_{yz}^{\downarrow} \qquad \quad  d_{z^{2}-r^{2}}^{\downarrow} \qquad  d_{xz}^{\downarrow} \qquad  d_{z^{2}-y^{2}}^{\downarrow}</math>

Karsai: /* Calculation */

2017-06-13T10:17:55Z

Calculation

← Older revision		Revision as of 10:17, 13 June 2017
Line 90:		Line 90:
	o = 1.0248 v = -0.0032 0.0016 -1.0000 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000		o = 1.0248 v = -0.0032 0.0016 -1.0000 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
	o = 1.0248 v = 0.0000 0.0027 0.0000 -0.0027 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000		o = 1.0248 v = 0.0000 0.0027 0.0000 -0.0027 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
	<math>\qquad \qquad \qquad \qquad \qquad \qquad d_{xy}^{\uparrow} \qquad d_{yz}^{\uparrow} \qquad \quad d_{z^{2}-r^{2}}^{\uparrow} \qquad d_{xz}^{\uparrow} \qquad d_{z^{2}-y^{2}}^{\uparrow} \qquad d_{xy}^{\downarrow} \qquad \quad d_{yz}^{\downarrow} \qquad d_{z^{2}-r^{2}}^{\downarrow} \qquad d_{xz}^{\downarrow} \qquad d_{z^{2}-y^{2}}^{\downarrow}</math>		<math>\qquad \qquad \qquad \qquad \qquad \qquad d_{xy}^{\uparrow} \qquad d_{yz}^{\uparrow} \qquad \quad d_{z^{2}-r^{2}}^{\uparrow} \qquad d_{xz}^{\uparrow} \qquad d_{z^{2}-y^{2}}^{\uparrow} \qquad d_{xy}^{\downarrow} \qquad \quad d_{yz}^{\downarrow} \qquad \quad d_{z^{2}-r^{2}}^{\downarrow} \qquad d_{xz}^{\downarrow} \qquad d_{z^{2}-y^{2}}^{\downarrow}</math>

	== Download ==		== Download ==

Karsai: /* Calculation */

2017-06-13T10:17:36Z

Calculation

← Older revision		Revision as of 10:17, 13 June 2017
Line 90:		Line 90:
	o = 1.0248 v = -0.0032 0.0016 -1.0000 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000		o = 1.0248 v = -0.0032 0.0016 -1.0000 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
	o = 1.0248 v = 0.0000 0.0027 0.0000 -0.0027 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000		o = 1.0248 v = 0.0000 0.0027 0.0000 -0.0027 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
	<math>\qquad \qquad \qquad \qquad \qquad \qquad d_{xy}^{\uparrow} \qquad d_{yz}^{\uparrow} \qquad \quad d_{z^{2}-r^{2}}^{\uparrow} \qquad d_{xz}^{\uparrow} \qquad d_{z^{2}-y^{2}}^{\uparrow} \qquad d_{xy}^{\downarrow} \qquad d_{yz}^{\downarrow} \qquad d_{z^{2}-r^{2}}^{\downarrow} \qquad d_{xz}^{\downarrow} \qquad d_{z^{2}-y^{2}}^{\downarrow}</math>		<math>\qquad \qquad \qquad \qquad \qquad \qquad d_{xy}^{\uparrow} \qquad d_{yz}^{\uparrow} \qquad \quad d_{z^{2}-r^{2}}^{\uparrow} \qquad d_{xz}^{\uparrow} \qquad d_{z^{2}-y^{2}}^{\uparrow} \qquad d_{xy}^{\downarrow} \qquad \quad d_{yz}^{\downarrow} \qquad d_{z^{2}-r^{2}}^{\downarrow} \qquad d_{xz}^{\downarrow} \qquad d_{z^{2}-y^{2}}^{\downarrow}</math>

	== Download ==		== Download ==

← Older revision		Revision as of 08:49, 11 April 2023
Line 48:		Line 48:
	{{TAGBL\|LDAUU}} = 8.00 0.00		{{TAGBL\|LDAUU}} = 8.00 0.00
	{{TAGBL\|LDAUJ}} = 0.95 0.00		{{TAGBL\|LDAUJ}} = 0.95 0.00
	{{TAGBL\|LDAUPRINT}} = 2		{{TAGBL\|LDAUPRINT}} = 1

	{{TAGBL\|LMAXMIX}} = 4 ! Important: mix paw occupancies up to L=4		{{TAGBL\|LMAXMIX}} = 4 ! Important: mix paw occupancies up to L=4