WRT NMRCUR - Revision history

Liebetreu at 12:07, 14 April 2026

2026-04-14T12:07:12Z

← Older revision		Revision as of 12:07, 14 April 2026
Line 5:		Line 5:
	{{Available\|6.6.0}}		{{Available\|6.6.0}}
	----		----
	In conjunction with {{TAG\|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]].		In conjunction with {{TAG\|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<sup><math>-2</math></sup>) to an external magnetic field within [[:Category:NMR\|linear response NMR]].
	{{NB\|important\|The fine FFT grid is only the plane-wave contribution to the current response; the one-center diamagnetic and paramagnetic contributions are calculated on radial grids and not the fine FFT grid. This does not affect the chemical shieldings, which include the contribution from all three parts.}}		{{NB\|important\|The fine FFT grid is only the plane-wave contribution to the current response; the one-center diamagnetic and paramagnetic contributions are calculated on radial grids and not the fine FFT grid. This does not affect the chemical shieldings, which include the contribution from all three parts.}}
	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:		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:

Csheldon at 09:03, 10 March 2026

2026-03-10T09:03:17Z

← Older revision		Revision as of 09:03, 10 March 2026
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	{{Available\|6.6.0}}		{{Available\|6.6.0}}
	----		----

	~~{{not released}}~~

	In conjunction with {{TAG\|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]].		In conjunction with {{TAG\|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]].
	{{NB\|important\|The fine FFT grid is only the plane-wave contribution to the current response; the one-center diamagnetic and paramagnetic contributions are calculated on radial grids and not the fine FFT grid. This does not affect the chemical shieldings, which include the contribution from all three parts.}}		{{NB\|important\|The fine FFT grid is only the plane-wave contribution to the current response; the one-center diamagnetic and paramagnetic contributions are calculated on radial grids and not the fine FFT grid. This does not affect the chemical shieldings, which include the contribution from all three parts.}}

Csheldon at 12:57, 30 January 2026

2026-01-30T12:57:19Z

← Older revision		Revision as of 12:57, 30 January 2026
Line 8:		Line 8:
	{{not released}}		{{not released}}

	In conjunction with {{TAG\|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 {{TAG\|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]].
			{{NB\|important\|The fine FFT grid is only the plane-wave contribution to the current response; the one-center diamagnetic and paramagnetic contributions are calculated on radial grids and not the fine FFT grid. This does not affect the chemical shieldings, which include the contribution from all three parts.}}
			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:

	* {{TAG\|WRT_NMRCUR\|0}}: no current response written to file (default)		* {{TAG\|WRT_NMRCUR\|0}}: no current response written to file (default)

Csheldon at 08:57, 29 January 2026

2026-01-29T08:57:14Z

← Older revision		Revision as of 08:57, 29 January 2026
Line 3:		Line 3:

	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.
			{{Available\|6.6.0}}
	----		----

Singraber at 08:11, 24 October 2025

2025-10-24T08:11:24Z

← Older revision		Revision as of 08:11, 24 October 2025
Line 8:		Line 8:
	{{not released}}		{{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 {{TAG\|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)		* {{TAG\|WRT_NMRCUR\|0}}: no current response written to file (default)
	* {{~~TAGO~~\|WRT_NMRCUR\|1}}: <math>B_x</math>		* {{TAG\|WRT_NMRCUR\|1}}: <math>B_x</math>
	* {{~~TAGO~~\|WRT_NMRCUR\|2}}: <math>B_y</math>		* {{TAG\|WRT_NMRCUR\|2}}: <math>B_y</math>
	* {{~~TAGO~~\|WRT_NMRCUR\|3}}: <math>B_z</math>		* {{TAG\|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>		* {{TAG\|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		It is also written to {{FILE\|vaspout.h5}}, if compiled with [[Makefile.include#Customize\|HDF5 support]]. You can find the data groups
Line 39:		Line 39:
	</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>.
	{{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 {{TAG\|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 ({{TAG\| LLRAUG\|True}}).}}

	== Related tags and articles ==		== Related tags and articles ==

Huebsch at 11:09, 11 March 2025

2025-03-11T11:09:38Z

← Older revision		Revision as of 11:09, 11 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)", 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)

← Older revision		Revision as of 12:07, 14 April 2026
Line 5:		Line 5:
	{{Available\|6.6.0}}		{{Available\|6.6.0}}
	----		----
	In conjunction with {{TAG\|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]].		In conjunction with {{TAG\|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<sup><math>-2</math></sup>) to an external magnetic field within [[:Category:NMR\|linear response NMR]].
	{{NB\|important\|The fine FFT grid is only the plane-wave contribution to the current response; the one-center diamagnetic and paramagnetic contributions are calculated on radial grids and not the fine FFT grid. This does not affect the chemical shieldings, which include the contribution from all three parts.}}		{{NB\|important\|The fine FFT grid is only the plane-wave contribution to the current response; the one-center diamagnetic and paramagnetic contributions are calculated on radial grids and not the fine FFT grid. This does not affect the chemical shieldings, which include the contribution from all three parts.}}
	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:		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:

← Older revision		Revision as of 08:11, 24 October 2025
Line 8:		Line 8:
	{{not released}}		{{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 {{TAG\|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)		* {{TAG\|WRT_NMRCUR\|0}}: no current response written to file (default)
	* {{~~TAGO~~\|WRT_NMRCUR\|1}}: <math>B_x</math>		* {{TAG\|WRT_NMRCUR\|1}}: <math>B_x</math>
	* {{~~TAGO~~\|WRT_NMRCUR\|2}}: <math>B_y</math>		* {{TAG\|WRT_NMRCUR\|2}}: <math>B_y</math>
	* {{~~TAGO~~\|WRT_NMRCUR\|3}}: <math>B_z</math>		* {{TAG\|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>		* {{TAG\|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		It is also written to {{FILE\|vaspout.h5}}, if compiled with [[Makefile.include#Customize\|HDF5 support]]. You can find the data groups
Line 39:		Line 39:
	</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>.
	{{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 {{TAG\|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 ({{TAG\| LLRAUG\|True}}).}}

	== Related tags and articles ==		== Related tags and articles ==