Calculate U for LSDA+U - Revision history

Kaltakm: /* The DFT groudstate */

2023-09-19T07:08:20Z

The DFT groudstate

← Older revision		Revision as of 07:08, 19 September 2023
Line 116:		Line 116:
	<pre>		<pre>
	total charge		total charge
	# of ion s p d tot
			# of ion s p d tot
	------------------------------------------		------------------------------------------
	1 0.~~337~~ 0.~~483~~ 8.~~410~~ 9.~~231~~		1 0.342 0.490 8.439 9.270
	2 0.~~337~~ 0.~~483~~ 8.~~410~~ 9.~~231~~		2 0.342 0.490 8.438 9.269
	3 0.~~337~~ 0.~~483~~ 8.~~410~~ 9.~~231~~		3 0.342 0.490 8.438 9.270
	4 0.~~337~~ 0.~~483~~ 8.~~410~~ 9.~~231~~		4 0.342 0.490 8.438 9.269
	5 0.~~337~~ 0.~~483~~ 8.~~410~~ 9.~~231~~		5 0.342 0.490 8.438 9.270
	6 0.~~337~~ 0.~~483~~ 8.~~410~~ 9.~~231~~		6 0.342 0.490 8.438 9.269
	7 0.~~337~~ 0.~~483~~ 8.~~410~~ 9.~~231~~		7 0.342 0.490 8.438 9.269
	8 0.~~337~~ 0.~~483~~ 8.~~410~~ 9.~~231~~		8 0.342 0.490 8.438 9.269
	9 0.~~337~~ 0.~~483~~ 8.~~410~~ 9.~~231~~		9 0.342 0.490 8.438 9.270
	10 0.~~337~~ 0.~~483~~ 8.~~410~~ 9.~~231~~		10 0.342 0.490 8.438 9.269
	11 0.~~337~~ 0.~~483~~ 8.~~410~~ 9.~~231~~		11 0.342 0.490 8.438 9.269
	12 0.~~337~~ 0.~~483~~ 8.~~410~~ 9.~~231~~		12 0.342 0.490 8.438 9.269
	13 0.~~337~~ 0.~~483~~ 8.~~410~~ 9.~~231~~		13 0.342 0.490 8.438 9.269
	14 0.~~337~~ 0.~~483~~ 8.~~410~~ 9.~~231~~		14 0.342 0.490 8.438 9.269
	15 0.~~337~~ 0.~~483~~ 8.~~410~~ 9.~~231~~		15 0.342 0.490 8.438 9.269
	16 0.~~337~~ 0.~~483~~ 8.~~410~~ 9.~~231~~		16 0.342 0.490 8.438 9.269
	17 1.~~577~~ 3.~~490~~ 0.000 5.~~067~~		17 1.564 3.455 0.000 5.019
	18 1.~~577~~ 3.~~490 0.000 5.067~~		18 1.564 3.455 0.000 5.019
	~~19 1.577 3.490~~ 0.000 5.~~067~~
	.		.
	.		.
	.		.

	magnetization (x)		magnetization (x)

	# of ion s p d tot		# of ion s p d tot
	------------------------------------------		------------------------------------------
	1 0.001 -0.~~021~~ 1.~~200~~ 1.~~180~~		1 0.001 -0.020 1.098 1.079
	2 -0.001 0.~~021~~ -1.~~200~~ -1.~~180~~		2 -0.001 0.020 -1.098 -1.080
	3 0.001 -0.~~021~~ 1.~~200~~ 1.~~180~~		3 0.001 -0.020 1.098 1.079
	4 -0.001 0.~~021~~ -1.~~200~~ -1.~~180~~		4 -0.001 0.020 -1.098 -1.080
	5 0.001 -0.~~021~~ 1.~~200~~ 1.~~180~~		5 0.001 -0.020 1.098 1.079
	6 -0.001 0.~~021~~ -1.~~200~~ -1.~~180~~		6 -0.001 0.020 -1.098 -1.080
	7 0.001 -0.~~021~~ 1.~~200~~ 1.~~180~~		7 0.001 -0.020 1.098 1.080
	8 -0.001 0.~~021~~ -1.~~200~~ -1.~~180~~		8 -0.001 0.020 -1.098 -1.080
	9 0.001 -0.~~021~~ 1.~~200~~ 1.~~180~~		9 0.001 -0.020 1.098 1.079
	10 -0.001 0.~~021~~ -1.~~200~~ -1.~~180~~		10 -0.001 0.020 -1.098 -1.080
	11 0.001 -0.~~021~~ 1.~~200~~ 1.~~180~~		11 0.001 -0.020 1.098 1.080
	12 -0.001 0.~~021~~ -1.~~200~~ -1.~~180~~		12 -0.001 0.020 -1.098 -1.080
	13 0.001 -0.~~021~~ 1.~~200~~ 1.~~180~~		13 0.001 -0.020 1.098 1.080
	14 -0.001 0.~~021~~ -1.~~200~~ -1.~~180~~		14 -0.001 0.020 -1.098 -1.080
	15 0.001 -0.~~021~~ 1.~~200~~ 1.~~180~~		15 0.001 -0.020 1.098 1.080
	16 -0.001 0.~~021~~ -1.~~200~~ -1.~~180~~		16 -0.001 0.020 -1.098 -1.080
	17 0.000 -0.000 0.000 -0.000		17 -0.000 0.000 0.000 0.000
	18 -0.000 0.000 0.000 0.000		18 0.000 -0.000 0.000 -0.000
	19 -0.000 0.000 0.000 0.000		19 0.000 -0.000 0.000 -0.000

	.		.
	.		.

Kaltakm: /* The DFT groudstate */

2023-09-19T07:06:03Z

The DFT groudstate

← Older revision		Revision as of 07:06, 19 September 2023
Line 116:		Line 116:
	<pre>		<pre>
	total charge		total charge
			# of ion s p d tot
			------------------------------------------
			1 0.337 0.483 8.410 9.231
			2 0.337 0.483 8.410 9.231
			3 0.337 0.483 8.410 9.231
			4 0.337 0.483 8.410 9.231
			5 0.337 0.483 8.410 9.231
			6 0.337 0.483 8.410 9.231
			7 0.337 0.483 8.410 9.231
			8 0.337 0.483 8.410 9.231
			9 0.337 0.483 8.410 9.231
			10 0.337 0.483 8.410 9.231
			11 0.337 0.483 8.410 9.231
			12 0.337 0.483 8.410 9.231
			13 0.337 0.483 8.410 9.231
			14 0.337 0.483 8.410 9.231
			15 0.337 0.483 8.410 9.231
			16 0.337 0.483 8.410 9.231
			17 1.577 3.490 0.000 5.067
			18 1.577 3.490 0.000 5.067
			19 1.577 3.490 0.000 5.067
			.
			.
			.

			magnetization (x)

	# of ion s p d tot		# of ion s p d tot
	------------------------------------------		------------------------------------------
	1 0.~~342~~ 0.~~490~~ 8.~~438~~ 9.~~269~~		1 0.001 -0.021 1.200 1.180
	2 0.~~342~~ 0.~~490 8~~.~~438 9~~.~~269~~		2 -0.001 0.021 -1.200 -1.180
	3 0.~~342~~ 0.~~490~~ 8.~~438~~ 9.~~270~~		3 0.001 -0.021 1.200 1.180
	4 0.~~342~~ 0.~~490 8~~.~~438 9~~.~~269~~		4 -0.001 0.021 -1.200 -1.180
	5 0.~~342~~ 0.~~490~~ 8.~~438~~ 9.~~269~~		5 0.001 -0.021 1.200 1.180
	6 0.~~342~~ 0.~~490 8~~.~~438 9~~.~~269~~		6 -0.001 0.021 -1.200 -1.180
	7 0.~~342~~ 0.~~490~~ 8.~~438~~ 9.~~269~~		7 0.001 -0.021 1.200 1.180
	8 0.~~342~~ 0.~~490 8~~.~~438 9~~.~~269~~		8 -0.001 0.021 -1.200 -1.180
	9 0.~~342~~ 0.~~490~~ 8.~~438~~ 9.~~269~~		9 0.001 -0.021 1.200 1.180
	10 0.~~342~~ 0.~~490 8~~.~~438 9~~.~~269~~		10 -0.001 0.021 -1.200 -1.180
	11 0.~~342~~ 0.~~490~~ 8.~~438~~ 9.~~269~~		11 0.001 -0.021 1.200 1.180
	12 0.~~342~~ 0.~~490 8~~.~~438 9~~.~~269~~		12 -0.001 0.021 -1.200 -1.180
	13 0.~~342~~ 0.~~490~~ 8.~~438~~ 9.~~269~~		13 0.001 -0.021 1.200 1.180
	14 0.~~342~~ 0.~~490 8~~.~~438 9~~.~~270~~		14 -0.001 0.021 -1.200 -1.180
	15 0.~~342~~ 0.~~490~~ 8.~~438~~ 9.~~269~~		15 0.001 -0.021 1.200 1.180
	16 0.~~342~~ 0.~~490 8.438 9.269~~		16 -0.001 0.021 -1.200 -1.180
	17 1.~~564 3.455 0.000 5.019~~		17 0.000 -0.000 0.000 -0.000
	18 1.~~564 3.455 0.000 5.019~~		18 -0.000 0.000 0.000 0.000
	19 ~~1.564 3.455~~ 0.000 ~~5.019~~		19 -0.000 0.000 0.000 0.000
	~~20 1.564 3.455~~ 0.000 ~~5.019~~		.
	~~21 1.564 3.455~~ 0.000 ~~5.019~~		.
	~~22 1.564 3.455~~ 0.000 ~~5.019~~		.
	~~23 1.564 3.455~~ 0.000 ~~5.019~~
	~~24 1.564 3.455~~ 0.000 ~~5.019~~
	~~25 1.564 3.455~~ 0.000 ~~5.019~~
	~~26 1.564 3.455~~ 0.000 ~~5.019~~
	~~27 1.564 3.455~~ 0.000 ~~5.019~~
	~~28 1.564 3.455~~ 0.000 ~~5.019~~
	~~29 1.564 3.455~~ 0.000 ~~5.019~~
	~~30 1.564 3.455~~ 0.000 ~~5.019~~
	~~31 1.564 3.455 0~~.~~000 5.019~~
	~~32 1~~.~~564 3.455 0.000 5.019~~
	~~--------------------------------------------------~~
	~~tot 30.489 63.111 135.011 228~~.~~611~~
	</pre>		</pre>

	This shows that in the DFT grounstate ~~8.438~~ ''d''-electrons are attributed to atomic ~~site~~ 1.		This shows that in the DFT grounstate mostly''d''-electrons are attributed to atomic sites 1-16 with anti-ferromagnetic ordering.

	== Non-selfconsistent response ==		== Non-selfconsistent response ==

Kaltakm: /* Non-selfconsistent response */

2023-09-19T06:57:52Z

Non-selfconsistent response

← Older revision		Revision as of 06:57, 19 September 2023
Line 185:		Line 185:
	cp CHGCAR.0 CHGCAR		cp CHGCAR.0 CHGCAR
	cp WAVECAR.0 WAVECAR		cp WAVECAR.0 WAVECAR


	After running this calculation, you will notice that due to the additional potential, the number of ''d''-electrons on atom 1 has changed w.r.t. the DFT groundstate (check the {{FILE\|OUTCAR}} file again):		After running this calculation, you will notice that due to the additional potential, the number of ''d''-electrons on atom 1 has changed w.r.t. the DFT groundstate (check the {{FILE\|OUTCAR}} file again):

Kaltakm: /* The DFT groudstate */

2023-09-19T06:54:25Z

The DFT groudstate

← Older revision		Revision as of 06:54, 19 September 2023
Line 90:		Line 90:

	{{TAGBL\|ISPIN}} = 2		{{TAGBL\|ISPIN}} = 2
	{{TAGBL\|MAGMOM}} = 1.0 -1.0 1.0 -1.0 ~~1.0~~ \		{{TAGBL\|MAGMOM}} = 1.0 -1.0 1.0 -1.0 \
	~~-1.0~~ 1.0 -1.0 1.0 -1.0 \		1.0 -1.0 1.0 -1.0 \
	1.0 -1.0 1.0 -1.0 ~~1.0~~ \		1.0 -1.0 1.0 -1.0 \
	~~-1.0~~ 1.0 -1.0 1.0 -1.0 \		1.0 -1.0 1.0 -1.0 \
	16*0.0		16*0.0

	{{TAGBL\|LORBIT}} = 11		{{TAGBL\|LORBIT}} = 11

Huebsch at 07:52, 9 May 2023

2023-05-09T07:52:14Z

← Older revision		Revision as of 07:52, 9 May 2023
Line 1:		Line 1:
	== Task ==		== Task ==

	In this exercise you will calculate the U parameter for the DFT+U treatment of Ni ''d''-electrons in NiO using the linear response ''ansatz'' of Cococcioni ''et al.''.{{cite\|cococcioni:2005}}		In this exercise, you will calculate the U parameter for the DFT+U treatment of Ni ''d''-electrons in NiO using the linear response ''ansatz'' of Cococcioni ''et al.''.{{cite\|cococcioni:2005}}

	== {{FILE\|POSCAR}} ==		== {{FILE\|POSCAR}} ==
Line 47:		Line 47:
	0.8750000000 0.8750000000 0.8750000000		0.8750000000 0.8750000000 0.8750000000

	Atoms 1-16 are Ni and atoms 17-32 are O.		Atoms 1-16 are Ni, and atoms 17-32 are O.

	Note that the Ni atoms are split into two groups: atom 1, and atom 2-15.		Note that the Ni atoms are split into two groups: atom 1, and atom 2-15.
Line 78:		Line 78:
	== The DFT groudstate ==		== The DFT groudstate ==

	We will calculate the DFT ~~groundstate~~ of our NiO system with the following {{FILE\|INCAR}}:		We will calculate the DFT ground state of our NiO system with the following {{FILE\|INCAR}}:

	{{TAGBL\|SYSTEM}} = NiO AFM		{{TAGBL\|SYSTEM}} = NiO AFM
Line 103:		Line 103:
	The setting above is consistent with the AFM-II magnetic structure: alternating ferromagnetic Ni (111)-layers.		The setting above is consistent with the AFM-II magnetic structure: alternating ferromagnetic Ni (111)-layers.

	Secondly we set {{TAG\|LORBIT}}<tt>=11</tt>: at the end of the {{FILE\|OUTCAR}} file VASP will write the number of (''d''-) electrons per site. This information we will need to compute the ''U''-parameter.		Secondly, we set {{TAG\|LORBIT}}<tt>=11</tt>: at the end of the {{FILE\|OUTCAR}} file, VASP will write the number of (''d''-) electrons per site. This information we will need to compute the ''U''-parameter.

	Last but not least, we set {{TAG\|LMAXMIX}}<tt>=4</tt>: this is needed to be able to perform non-selfconsistent ({{TAG\|ICHARG}}<tt>=11</tt>) DFT+U calculations ({{TAG\|LDAUTYPE}}<tt>=3</tt>) in the following.		Last but not least, we set {{TAG\|LMAXMIX}}<tt>=4</tt>: this is needed to be able to perform non-selfconsistent ({{TAG\|ICHARG}}<tt>=11</tt>) DFT+U calculations ({{TAG\|LDAUTYPE}}<tt>=3</tt>) in the following.
Line 176:		Line 176:
	Note that for {{TAG\|LDAUTYPE}}<tt>=3</tt> the {{TAG\|LDAUU}} and {{TAG\|LDAUJ}} tags specify the strength (in ''eV'') of the spherical potential acting on the spin-up and spin-down ''d''-manifolds, respectively.		Note that for {{TAG\|LDAUTYPE}}<tt>=3</tt> the {{TAG\|LDAUU}} and {{TAG\|LDAUJ}} tags specify the strength (in ''eV'') of the spherical potential acting on the spin-up and spin-down ''d''-manifolds, respectively.

	In the present step we want to calculate the ''non-selfconsistent'' response to this additional potential.		In the present step, we want to calculate the ''non-selfconsistent'' response to this additional potential.
	This is done by reading in the charge density from the previous DFT ~~groundstate~~ calculations and by keeping it fixed during the electronic minimization procedure:		This is done by reading the charge density from the previous DFT ground-state calculations and by keeping it fixed during the electronic minimization procedure:

	{{TAGBL\|ICHARG}} = 11		{{TAGBL\|ICHARG}} = 11
Line 187:		Line 187:


	After running this calculation you will notice that due to the additional potential the number of ''d''-electrons on atom 1 has changed w.r.t. the DFT groundstate (check the {{FILE\|OUTCAR}} file again):		After running this calculation, you will notice that due to the additional potential, the number of ''d''-electrons on atom 1 has changed w.r.t. the DFT groundstate (check the {{FILE\|OUTCAR}} file again):

	<pre>		<pre>
Line 244:		Line 244:
	:<math>\chi_{IJ}=\frac{\partial N^{\rm SCF}_{I}}{\partial V_{J}}</math>		:<math>\chi_{IJ}=\frac{\partial N^{\rm SCF}_{I}}{\partial V_{J}}</math>

	is computed ~~in a similar manner~~:		is computed similarly:

	{{TAGBL\|LDAU}} = .TRUE.		{{TAGBL\|LDAU}} = .TRUE.
Line 254:		Line 254:
	'''N.B.I''': The only difference between this calculation and the previous calculation of the ''non-selfconsistent'' response is that now we '''do not set''' {{TAG\|ICHARG}}<tt>=11</tt>, ''i.e'', now the charge density may change.		'''N.B.I''': The only difference between this calculation and the previous calculation of the ''non-selfconsistent'' response is that now we '''do not set''' {{TAG\|ICHARG}}<tt>=11</tt>, ''i.e'', now the charge density may change.

	'''N.B.II''': To speed things up it is a good idea to restart this calculation from the {{FILE\|WAVECAR}} file of the previous non-selfconsistent response calculation.		'''N.B.II''': To speed things up, it is a good idea to restart this calculation from the {{FILE\|WAVECAR}} file of the previous non-selfconsistent response calculation.

	After this calculation has finished you should again inspect the number of ''d''-electrons on atomic site 1:		After this calculation has finished, you should again inspect the number of ''d''-electrons on atomic site 1:

	<pre>		<pre>
Line 315:		Line 315:


	To get a more accurate result one should repeat the previous calculations for a series of different additional potentials (for instance {{TAG\|LDAUU}} = {{TAG\|LDAUJ}} = -0.2, -0.15, -0.10, -0.05, 0.05, 0.10 ,0.15, and 0.20 eV). All necessary steps are scripted in <code>doall.sh</code> in the [[#Download\|tgz-file below]].		To get a more accurate result, one should repeat the previous calculations for a series of different additional potentials (for instance, {{TAG\|LDAUU}} = {{TAG\|LDAUJ}} = -0.2, -0.15, -0.10, -0.05, 0.05, 0.10 ,0.15, and 0.20 eV). All necessary steps are scripted in <code>doall.sh</code> in the [[#Download\|tgz-file below]].

	The relevant response functions are then easily found from a linear fit of the number of ''d''-electrons on atomic site 1 as a function of the additional potential ''V'':		The relevant response functions are then easily found from a linear fit of the number of ''d''-electrons on atomic site 1 as a function of the additional potential ''V'':
Line 321:		Line 321:
	[[File:NiOLDAU3.png\|500px]]		[[File:NiOLDAU3.png\|500px]]

	From the above we then have:		From the above, we then have:

	<math> U = \chi^{-1}-\chi_0^{-1} \approx \left(\frac{\partial N^{\rm SCF}_{I}}{\partial V_{I}}\right)^{-1} - \left(\frac{\partial N^{\rm NSCF}_{I}}{\partial V_{I}}\right)^{-1} = \frac{1}{0.131333}-\frac{1}{0.492333} = 5.58 \; eV </math>		<math> U = \chi^{-1}-\chi_0^{-1} \approx \left(\frac{\partial N^{\rm SCF}_{I}}{\partial V_{I}}\right)^{-1} - \left(\frac{\partial N^{\rm NSCF}_{I}}{\partial V_{I}}\right)^{-1} = \frac{1}{0.131333}-\frac{1}{0.492333} = 5.58 \; eV </math>

Ftran at 17:57, 6 April 2022

2022-04-06T17:57:11Z

← Older revision		Revision as of 17:57, 6 April 2022
Line 1:		Line 1:
	== Task ==		== Task ==

	In this exercise you will calculate the U parameter for the ~~LSDA~~+U treatment of Ni ''d''-electrons in NiO using the linear response ''ansatz'' of Cococcioni ''et al.''.{{cite\|cococcioni:2005}}		In this exercise you will calculate the U parameter for the DFT+U treatment of Ni ''d''-electrons in NiO using the linear response ''ansatz'' of Cococcioni ''et al.''.{{cite\|cococcioni:2005}}

	== {{FILE\|POSCAR}} ==		== {{FILE\|POSCAR}} ==
Line 105:		Line 105:
	Secondly we set {{TAG\|LORBIT}}<tt>=11</tt>: at the end of the {{FILE\|OUTCAR}} file VASP will write the number of (''d''-) electrons per site. This information we will need to compute the ''U''-parameter.		Secondly we set {{TAG\|LORBIT}}<tt>=11</tt>: at the end of the {{FILE\|OUTCAR}} file VASP will write the number of (''d''-) electrons per site. This information we will need to compute the ''U''-parameter.

	Last but not least, we set {{TAG\|LMAXMIX}}<tt>=4</tt>: this is needed to be able to perform non-selfconsistent ({{TAG\|ICHARG}}<tt>=11</tt>) ~~LSDA~~+U calculations ({{TAG\|LDAUTYPE}}<tt>=3</tt>) in the following.		Last but not least, we set {{TAG\|LMAXMIX}}<tt>=4</tt>: this is needed to be able to perform non-selfconsistent ({{TAG\|ICHARG}}<tt>=11</tt>) DFT+U calculations ({{TAG\|LDAUTYPE}}<tt>=3</tt>) in the following.
	For this reason we will keep a copy of the {{FILE\|CHGCAR}} file (and the {{FILE\|WAVECAR}} file as well):		For this reason we will keep a copy of the {{FILE\|CHGCAR}} file (and the {{FILE\|WAVECAR}} file as well):

Line 310:		Line 310:

	After we have computed both the non-selfconsistent as well as the selfconsistent response functions,		After we have computed both the non-selfconsistent as well as the selfconsistent response functions,
	the U parameter for the ~~LSDA~~+U treatment of Ni ''d''-electrons in NiO is found from:		the U parameter for the DFT+U treatment of Ni ''d''-electrons in NiO is found from:

	<math> U = \chi^{-1}-\chi_0^{-1} \approx \left(\frac{\partial N^{\rm SCF}_{I}}{\partial V_{I}}\right)^{-1} - \left(\frac{\partial N^{\rm NSCF}_{I}}{\partial V_{I}}\right)^{-1} = \frac{1}{0.12}-\frac{1}{0.5} = 6.33 \; eV </math>		<math> U = \chi^{-1}-\chi_0^{-1} \approx \left(\frac{\partial N^{\rm SCF}_{I}}{\partial V_{I}}\right)^{-1} - \left(\frac{\partial N^{\rm NSCF}_{I}}{\partial V_{I}}\right)^{-1} = \frac{1}{0.12}-\frac{1}{0.5} = 6.33 \; eV </math>

Karsai: /* Download */

2019-11-14T13:18:07Z

Download

← Older revision		Revision as of 13:18, 14 November 2019
Line 326:		Line 326:

	== Download ==		== Download ==
	[~~http~~:~~//www.vasp.at/vasp-workshop/examples/~~NiO_calcU.tgz NiO_calcU.tgz]		[[Media:NiO_calcU.tgz\| NiO_calcU.tgz]]

	== References ==		== References ==

Karsai: /* References */

2019-11-14T13:17:37Z

References

← Older revision		Revision as of 13:17, 14 November 2019
Line 331:		Line 331:
	<references/>		<references/>

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

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

Vaspmaster at 11:14, 12 August 2019

2019-08-12T11:14:06Z

← Older revision		Revision as of 11:14, 12 August 2019
Line 101:		Line 101:

	Instrumental here is that we correctly specify the initial magnetic moments (by means of {{TAG\|MAGMOM}}-tag).		Instrumental here is that we correctly specify the initial magnetic moments (by means of {{TAG\|MAGMOM}}-tag).
	The setting above is consistent with the AFM-II magnetic structure (alternating ferromagnetic Ni (111)-layers).		The setting above is consistent with the AFM-II magnetic structure: alternating ferromagnetic Ni (111)-layers.

	Secondly we set {{TAG\|LORBIT}}<tt>=11</tt>: at the end of the {{FILE\|OUTCAR}} file VASP will write the number of (''d''-) electrons per site. This information we will need to compute the ''U''-parameter.		Secondly we set {{TAG\|LORBIT}}<tt>=11</tt>: at the end of the {{FILE\|OUTCAR}} file VASP will write the number of (''d''-) electrons per site. This information we will need to compute the ''U''-parameter.

Vaspmaster: /* The DFT groudstate */

2019-08-12T11:13:28Z

The DFT groudstate

← Older revision		Revision as of 11:13, 12 August 2019
Line 101:		Line 101:

	Instrumental here is that we correctly specify the initial magnetic moments (by means of {{TAG\|MAGMOM}}-tag).		Instrumental here is that we correctly specify the initial magnetic moments (by means of {{TAG\|MAGMOM}}-tag).
	The setting above is consistent with the AFM-II magnetic structure.		The setting above is consistent with the AFM-II magnetic structure (alternating ferromagnetic Ni (111)-layers).

	Secondly we set {{TAG\|LORBIT}}<tt>=11</tt>: at the end of the {{FILE\|OUTCAR}} file VASP will write the number of (''d''-) electrons per site. This information we will need to compute the ''U''-parameter.		Secondly we set {{TAG\|LORBIT}}<tt>=11</tt>: at the end of the {{FILE\|OUTCAR}} file VASP will write the number of (''d''-) electrons per site. This information we will need to compute the ''U''-parameter.