WRT NMRCUR - Revision history

Huebsch at 11:09, 11 March 2025

2025-03-11T11:09:38Z

← Older revision		Revision as of 11:09, 11 March 2025
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	import py4vasp as pv		import py4vasp as pv
	calc = pv.Calculation.from_path(".")		calc = pv.Calculation.from_path(".")
	calc.current_density.~~plot~~("NMR(x)", a=0.5)		calc.current_density.to_contour("NMR(x)", a=0.5) + calc.current_density.to_quiver("NMR(x)", a=0.5)
	</syntaxhighlight>		</syntaxhighlight>
	to select the current response triggered by <math>B_x</math>. It will result in a contour plot showing the magnitude of the current density and a quiver plot with the projected current in the selected plane. The plane is selected as a fraction <math>x</math> of the lattice vector. Here, <code>x=0.5</code> along <math>\mathbf{a}</math>. For the other lattice vectors use <code>b=x</code> or <code>c=x</code>.		to select the current response triggered by <math>B_x</math>. It will result in a contour plot showing the magnitude of the current density and a quiver plot with the projected current in the selected plane. The plane is selected as a fraction <math>x</math> of the lattice vector. Here, <code>x=0.5</code> along <math>\mathbf{a}</math>. For the other lattice vectors use <code>b=x</code> or <code>c=x</code>.

Huebsch at 11:38, 7 March 2025

2025-03-07T11:38:04Z

← Older revision		Revision as of 11:38, 7 March 2025
Line 40:		Line 40:
	to select the current response triggered by <math>B_x</math>. It will result in a contour plot showing the magnitude of the current density and a quiver plot with the projected current in the selected plane. The plane is selected as a fraction <math>x</math> of the lattice vector. Here, <code>x=0.5</code> along <math>\mathbf{a}</math>. For the other lattice vectors use <code>b=x</code> or <code>c=x</code>.		to select the current response triggered by <math>B_x</math>. It will result in a contour plot showing the magnitude of the current density and a quiver plot with the projected current in the selected plane. The plane is selected as a fraction <math>x</math> of the lattice vector. Here, <code>x=0.5</code> along <math>\mathbf{a}</math>. For the other lattice vectors use <code>b=x</code> or <code>c=x</code>.
	{{NB\|warning\|For bulk calculations you must switch off the use of symmetry. In other words, set {{TAGO\|ISYM\|0\|op=<=}} if there is more than a single k point at zero (the Γ point).}}		{{NB\|warning\|For bulk calculations you must switch off the use of symmetry. In other words, set {{TAGO\|ISYM\|0\|op=<=}} if there is more than a single k point at zero (the Γ point).}}

	{{NB\|tip\|Consider switching on current augmentation ({{TAGO\| LLRAUG\|True}}).}}		{{NB\|tip\|Consider switching on current augmentation ({{TAGO\| LLRAUG\|True}}).}}

Huebsch at 11:37, 7 March 2025

2025-03-07T11:37:50Z

← Older revision		Revision as of 11:37, 7 March 2025
Line 36:		Line 36:
	import py4vasp as pv		import py4vasp as pv
	calc = pv.Calculation.from_path(".")		calc = pv.Calculation.from_path(".")
	calc.current_density.plot("NMR(x)")		calc.current_density.plot("NMR(x)", a=0.5)
	</syntaxhighlight>		</syntaxhighlight>
	to select the current response triggered by <math>B_x</math>. It will result in a contour plot showing the magnitude of the current density and a quiver plot with the projected current in the selected plane.		to select the current response triggered by <math>B_x</math>. It will result in a contour plot showing the magnitude of the current density and a quiver plot with the projected current in the selected plane. The plane is selected as a fraction <math>x</math> of the lattice vector. Here, <code>x=0.5</code> along <math>\mathbf{a}</math>. For the other lattice vectors use <code>b=x</code> or <code>c=x</code>.
	{{NB\|warning\|For bulk calculations you must switch off the use of symmetry. In other words, set {{TAGO\|ISYM\|0\|op=<=}} if there is more than a single k point at zero (the Γ point).}}		{{NB\|warning\|For bulk calculations you must switch off the use of symmetry. In other words, set {{TAGO\|ISYM\|0\|op=<=}} if there is more than a single k point at zero (the Γ point).}}

	{{NB\|tip\|Consider switching on current augmentation ({{TAGO\| LLRAUG\|True}}).}}		{{NB\|tip\|Consider switching on current augmentation ({{TAGO\| LLRAUG\|True}}).}}

Huebsch at 11:29, 7 March 2025

2025-03-07T11:29:32Z

← Older revision		Revision as of 11:29, 7 March 2025
Line 36:		Line 36:
	import py4vasp as pv		import py4vasp as pv
	calc = pv.Calculation.from_path(".")		calc = pv.Calculation.from_path(".")
	~~py4vasp~~.current_density.plot("NMR(bx)")		calc.current_density.plot("NMR(x)")
	</syntaxhighlight>		</syntaxhighlight>
			to select the current response triggered by <math>B_x</math>. It will result in a contour plot showing the magnitude of the current density and a quiver plot with the projected current in the selected plane.
	{{NB\|warning\|For bulk calculations you must switch off the use of symmetry. In other words, set {{TAGO\|ISYM\|0\|op=<=}} if there is more than a single k point at zero (the Γ point).}}		{{NB\|warning\|For bulk calculations you must switch off the use of symmetry. In other words, set {{TAGO\|ISYM\|0\|op=<=}} if there is more than a single k point at zero (the Γ point).}}
	{{NB\|tip\|Consider switching on current augmentation ({{TAGO\| LLRAUG\|True}}).}}		{{NB\|tip\|Consider switching on current augmentation ({{TAGO\| LLRAUG\|True}}).}}

Huebsch: Huebsch moved page Construction:WRT NMRCUR to WRT NMRCUR without leaving a redirect

2025-03-07T11:10:21Z

Huebsch moved page Construction:WRT NMRCUR to WRT NMRCUR without leaving a redirect

← Older revision	Revision as of 11:10, 7 March 2025
(No difference)

Huebsch at 11:10, 7 March 2025

2025-03-07T11:10:11Z

← Older revision		Revision as of 11:10, 7 March 2025
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	----		----

			{{not released}}

	In conjunction with {{TAGO\|LCHIMAG\|True}}, {{TAG\|WRT_NMRCUR}} allows to write the current response on the fine grid {{TAG\|NGXF}} x {{TAG\|NGYF}} x {{TAG\|NGZF}} in atomic units (hartree bohr<math>^{-2}</math>) to an external magnetic field within [[:Category:NMR\|linear response NMR]]. The output is written to {{FILE\|NMRCURBX}}, {{FILE\|NMRCURBY}}, and/or {{FILE\|NMRCURBZ}} depending on the selected direction of the perturbing <math>\mathbf{B}</math> field:		In conjunction with {{TAGO\|LCHIMAG\|True}}, {{TAG\|WRT_NMRCUR}} allows to write the current response on the fine grid {{TAG\|NGXF}} x {{TAG\|NGYF}} x {{TAG\|NGZF}} in atomic units (hartree bohr<math>^{-2}</math>) to an external magnetic field within [[:Category:NMR\|linear response NMR]]. The output is written to {{FILE\|NMRCURBX}}, {{FILE\|NMRCURBY}}, and/or {{FILE\|NMRCURBZ}} depending on the selected direction of the perturbing <math>\mathbf{B}</math> field:

Huebsch at 10:46, 7 March 2025

2025-03-07T10:46:08Z

← Older revision		Revision as of 10:46, 7 March 2025
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	== Related tags and articles ==		== Related tags and articles ==
	{{TAG\|LCHIMAG}}, {{TAG\|LLRAUG}}		{{TAG\|LCHIMAG}}, {{TAG\|LLRAUG}}, {{FILE\|NMRCURBX}}

	[[Category:INCAR tag]][[Category:NMR]]		[[Category:INCAR tag]][[Category:NMR]]

Huebsch at 10:39, 7 March 2025

2025-03-07T10:39:44Z

← Older revision		Revision as of 10:39, 7 March 2025
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	{{DISPLAYTITLE:WRT_NMRCUR}}		{{DISPLAYTITLE:WRT_NMRCUR}}
	{{TAGDEF\|WRT_NMRCUR\|0 {{!}} 1 {{!}} 2 {{!}} 3 {{!}} 4\| 0 }}		{{TAGDEF\|WRT_NMRCUR\|0 {{!}} 1 {{!}} 2 {{!}} 3 {{!}} 4\| 0 }}

	Description: Allows to write the [[:Category:NMR\|NMR]] current response in atomic units to file.		Description: Allows to write the [[:Category:NMR\|NMR]] current response in atomic units to file.

Huebsch at 10:37, 7 March 2025

2025-03-07T10:37:32Z

← Older revision		Revision as of 10:37, 7 March 2025
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			{{DISPLAYTITLE:WRT_NMRCUR}}
	{{TAGDEF\|WRT_NMRCUR\|0 {{!}} 1 {{!}} 2 {{!}} 3 {{!}} 4\| 0 }}		{{TAGDEF\|WRT_NMRCUR\|0 {{!}} 1 {{!}} 2 {{!}} 3 {{!}} 4\| 0 }}
	Description: Allows to write the [[:Category:NMR\|NMR]] current response in atomic units to file.		Description: Allows to write the [[:Category:NMR\|NMR]] current response in atomic units to file.

Huebsch: Created page with "{{TAGDEF|WRT_NMRCUR|0 {{!}} 1 {{!}} 2 {{!}} 3 {{!}} 4| 0 }} Description: Allows to write the NMR current response in atomic units to file. ---- In conjunction with {{TAGO|LCHIMAG|True}}, {{TAG|WRT_NMRCUR}} allows to write the current response on the fine grid {{TAG|NGXF}} x {{TAG|NGYF}} x {{TAG|NGZF}} in atomic units (hartree bohr $^{-2}$ ) to an external magnetic field within linear response NMR. The output is written to {{..."

2025-03-07T10:36:27Z

Created page with "{{TAGDEF|WRT_NMRCUR|0 {{!}} 1 {{!}} 2 {{!}} 3 {{!}} 4| 0 }} Description: Allows to write the NMR current response in atomic units to file. ---- In conjunction with {{TAGO|LCHIMAG|True}}, {{TAG|WRT_NMRCUR}} allows to write the current response on the fine grid {{TAG|NGXF}} x {{TAG|NGYF}} x {{TAG|NGZF}} in atomic units (hartree bohr<math>^{-2}</math>) to an external magnetic field within linear response NMR. The output is written to {{..."

New page

{{TAGDEF|WRT_NMRCUR|0 {{!}} 1 {{!}} 2 {{!}} 3 {{!}} 4| 0 }}
Description: Allows to write the [[:Category:NMR|NMR]] current response in atomic units to file.

----

In conjunction with {{TAGO|LCHIMAG|True}}, {{TAG|WRT_NMRCUR}} allows to write the current response on the fine grid {{TAG|NGXF}} x {{TAG|NGYF}} x {{TAG|NGZF}} in atomic units (hartree bohr<math>^{-2}</math>) to an external magnetic field within [[:Category:NMR|linear response NMR]]. The output is written to {{FILE|NMRCURBX}}, {{FILE|NMRCURBY}}, and/or {{FILE|NMRCURBZ}} depending on the selected direction of the perturbing <math>\mathbf{B}</math> field:

* {{TAGO|WRT_NMRCUR|0}}: no current response written to file (default)
* {{TAGO|WRT_NMRCUR|1}}: <math>B_x</math>
* {{TAGO|WRT_NMRCUR|2}}: <math>B_y</math>
* {{TAGO|WRT_NMRCUR|3}}: <math>B_z</math>
* {{TAGO|WRT_NMRCUR|4}}: all three directions of <math>\mathbf{B}=(B_x,B_y,B_z)^T</math>

It is also written to {{FILE|vaspout.h5}}, if compiled with [[Makefile.include#Customize|HDF5 support]]. You can find the data groups

/results/nmrcurbx Group
/results/nmrcurbx/grid Dataset {3}
/results/nmrcurbx/structure Group
/results/nmrcurbx/structure/position Group
/results/nmrcurbx/structure/position/direct_coordinates Dataset {SCALAR}
/results/nmrcurbx/structure/position/ion_sha256 Dataset {1}
/results/nmrcurbx/structure/position/ion_types Dataset {1}
/results/nmrcurbx/structure/position/lattice_vectors Dataset {3, 3}
/results/nmrcurbx/structure/position/number_ion_types Dataset {1}
/results/nmrcurbx/structure/position/position_ions Dataset {2, 3}
/results/nmrcurbx/structure/position/scale Dataset {SCALAR}
/results/nmrcurbx/structure/position/system Dataset {SCALAR}
/results/nmrcurbx/values Dataset {3, 24, 24, 24}

and use {{py4vasp}} to access these, e.g., using
<syntaxhighlight lang="python">
import py4vasp as pv
calc = pv.Calculation.from_path(".")
py4vasp.current_density.plot("NMR(bx)")
</syntaxhighlight>
{{NB|warning|For bulk calculations you must switch off the use of symmetry. In other words, set {{TAGO|ISYM|0|op=<=}} if there is more than a single k point at zero (the Γ point).}}
{{NB|tip|Consider switching on current augmentation ({{TAGO| LLRAUG|True}}).}}

== Related tags and articles ==
{{TAG|LCHIMAG}}, {{TAG|LLRAUG}}

[[Category:INCAR tag]][[Category:NMR]]