DOSCAR - Revision history

Hampel at 08:23, 25 February 2026

2026-02-25T08:23:03Z

← Older revision		Revision as of 08:23, 25 February 2026
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	In vasp.4.6 the site projected DOS can be evaluated for {{TAG\|LORBIT}}=10-12, even if {{TAG\|NPAR}} is not equal 1 (contrary to previous releases).		In vasp.4.6 the site projected DOS can be evaluated for {{TAG\|LORBIT}}=10-12, even if {{TAG\|NPAR}} is not equal 1 (contrary to previous releases).
	*vasp.5 needs no specification of {{TAG\|NPAR}}		*vasp.5 needs no specification of {{TAG\|NPAR}}
	{{NB\|mind\|For relaxations, the {{TAG\|DOSCAR}} is usually useless. If you want to get an accurate DOS for the final configuration, first copy {{TAG\|CONTCAR}} to {{TAG\|POSCAR}} and continue with one static ({{TAG\|ISTART\|1}}; {{TAG\|NSW\|0}}) calculation.}}		{{NB\|mind\|For relaxations, the {{TAG\|DOSCAR}} is usually useless. If you want to get an accurate DOS for the final configuration, first copy {{TAG\|CONTCAR}} to {{TAG\|POSCAR}} and continue with one static ({{TAG\|ISTART\|1}}; {{TAG\|NSW\|0}}) calculation. Mind that for NSW>1 the final DOS is averaged of all ionic steps. See {{TAG\|KBLOCK}} for details.}}

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Singraber at 07:51, 24 October 2025

2025-10-24T07:51:15Z

← Older revision		Revision as of 07:51, 24 October 2025
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	In vasp.4.6 the site projected DOS can be evaluated for {{TAG\|LORBIT}}=10-12, even if {{TAG\|NPAR}} is not equal 1 (contrary to previous releases).		In vasp.4.6 the site projected DOS can be evaluated for {{TAG\|LORBIT}}=10-12, even if {{TAG\|NPAR}} is not equal 1 (contrary to previous releases).
	*vasp.5 needs no specification of {{TAG\|NPAR}}		*vasp.5 needs no specification of {{TAG\|NPAR}}
	{{NB\|mind\|For relaxations, the {{TAG\|DOSCAR}} is usually useless. If you want to get an accurate DOS for the final configuration, first copy {{TAG\|CONTCAR}} to {{TAG\|POSCAR}} and continue with one static ({{~~TAGO~~\|ISTART\|1}}; {{~~TAGO~~\|NSW\|0}}) calculation.}}		{{NB\|mind\|For relaxations, the {{TAG\|DOSCAR}} is usually useless. If you want to get an accurate DOS for the final configuration, first copy {{TAG\|CONTCAR}} to {{TAG\|POSCAR}} and continue with one static ({{TAG\|ISTART\|1}}; {{TAG\|NSW\|0}}) calculation.}}

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Csheldon at 11:49, 20 October 2025

2025-10-20T11:49:22Z

← Older revision		Revision as of 11:49, 20 October 2025
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	In vasp.4.6 the site projected DOS can be evaluated for {{TAG\|LORBIT}}=10-12, even if {{TAG\|NPAR}} is not equal 1 (contrary to previous releases).		In vasp.4.6 the site projected DOS can be evaluated for {{TAG\|LORBIT}}=10-12, even if {{TAG\|NPAR}} is not equal 1 (contrary to previous releases).
	*vasp.5 needs no specification of {{TAG\|NPAR}}		*vasp.5 needs no specification of {{TAG\|NPAR}}
			{{NB\|mind\|For relaxations, the {{TAG\|DOSCAR}} is usually useless. If you want to get an accurate DOS for the final configuration, first copy {{TAG\|CONTCAR}} to {{TAG\|POSCAR}} and continue with one static ({{TAGO\|ISTART\|1}}; {{TAGO\|NSW\|0}}) calculation.}}
	~~Mind:~~ For relaxations, the {{TAG\|DOSCAR}} is usually useless. If you want to get an accurate DOS for the final configuration, first copy {{TAG\|CONTCAR}} to {{TAG\|POSCAR}} and continue with one static ({{~~TAG~~\|ISTART}}=1; {{~~TAG~~\|NSW}}=0) calculation.

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Schlipf at 13:37, 7 March 2025

2025-03-07T13:37:38Z

← Older revision		Revision as of 13:37, 7 March 2025
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	[[Category:Files]][[Category:Output ~~Files~~]][[Category:Density of states]]		[[Category:Files]][[Category:Output files]][[Category:Density of states]]

Ftran at 07:38, 15 October 2024

2024-10-15T07:38:58Z

← Older revision		Revision as of 07:38, 15 October 2024
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	[[Category:Files]][[Category:Output Files]]		[[Category:Files]][[Category:Output Files]][[Category:Density of states]]

Miranda.henrique at 13:20, 30 August 2022

2022-08-30T13:20:21Z

← Older revision		Revision as of 13:20, 30 August 2022
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	The {{TAG\|DOSCAR}} file contains the DOS and integrated DOS. The units are number of states/eV and number of states, respectively and thus extensively defined. The intensive DOS is obtained by dividing by the Volume of the unit cell. ''For dynamic simulations and relaxations, an averaged DOS and an averaged integrated DOS is written to the file. For a description of how the averaging is done see the tags {{TAG\|NBLOCK}}, {{TAG\|KBLOCK}}, {{TAG\|EMIN}}, {{TAG\|EMAX}} and {{TAG\|NEDOS}}. The first few lines of the {{TAG\|DOSCAR}} file are made up by a header:		The {{TAG\|DOSCAR}} file contains the DOS and integrated DOS. The units are number of states/eV and number of states, respectively and thus extensively defined. The intensive DOS is obtained by dividing by the Volume of the unit cell. For dynamic simulations and relaxations, an averaged DOS and an averaged integrated DOS is written to the file. For a description of how the averaging is done see the tags {{TAG\|NBLOCK}}, {{TAG\|KBLOCK}}, {{TAG\|EMIN}}, {{TAG\|EMAX}} and {{TAG\|NEDOS}}. The first few lines of the {{TAG\|DOSCAR}} file are made up by a header:

	Number of Ions (including empty spheres), Number of Ions, 0 (no partial DOS) or 1 (incl. partial DOS), NCDIJ (currently not used)		Number of Ions (including empty spheres), Number of Ions, 0 (no partial DOS) or 1 (incl. partial DOS), NCDIJ (currently not used)
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	energy DOS integrated DOS		energy DOS integrated DOS

	The density of states (DOS) <math>\bar n</math>, is determined as the difference of the integrated DOS between two pins, i.e.		The density of states (DOS) <math>\bar n</math>, for Methfessel-Paxton smearing ({{TAG\|ISMEAR}}>0) and Fermi-Dirac smearing ({{TAG\|ISMEAR}}=-1) is determined as the difference of the integrated DOS between two pins, i.e.

	<math> \bar n(\epsilon_i) = (N(\epsilon_i) - N(\epsilon_{i-1})) / \Delta \epsilon </math>		:<math> \bar n(\epsilon_i) = (N(\epsilon_i) - N(\epsilon_{i-1})) / \Delta \epsilon </math>

	where <math>\Delta \epsilon</math> is the distance between two pins (energy difference between two grid point in the {{TAG\|DOSCAR}} file), and <math>N(\epsilon_i)</math> is the integrated DOS		where <math>\Delta \epsilon</math> is the distance between two pins (energy difference between two grid point in the {{TAG\|DOSCAR}} file), and <math>N(\epsilon_i)</math> is the integrated DOS

	<math>N (\epsilon_{i}) = \int_{-\infty}^{\epsilon_i} n(\epsilon) d \epsilon.</math>		:<math>N (\epsilon_{i}) = \int_{-\infty}^{\epsilon_i} n(\epsilon) d \epsilon.</math>

	This method conserves the total number of electrons exactly. For spin-polarized calculations {{TAG\|ISPIN}}=2 each line holds five data columns with following format		This method conserves the total number of electrons exactly.
			For the tetrahedron method ({{TAG\|ISMEAR}}=-4 or -5), the total integrated DOS is computed using the formulas in Appendix A and B of Bloechl's paper {{cite\|bloechl:prb:1994}} and the DOS using the formulas from Appendix C {{cite\|bloechl:prb:1994}}.
			In this case, it is not guaranteed that integrating the DOS will conserve the number of electrons. This can however be systematically improved by increasing {{TAG\|NEDOS}}.

			For spin-polarized calculations {{TAG\|ISPIN}}=2 each line holds five data columns with the following format

	energy DOS(up) DOS(dwn) integrated DOS(up) integrated DOS(dwn)		energy DOS(up) DOS(dwn) integrated DOS(up) integrated DOS(dwn)
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	If {{TAG\|RWIGS}} or {{TAG\|LORBIT}} (important for Wigner Seitz radii) is set in the {{TAG\|INCAR}} file, an lm- and site-projected DOS is calculated and written to the {{TAG\|DOSCAR}} file for each ion. This data, again, contains {{TAG\|NEDOS}} lines with various columns depending on the choice of {{TAG\|LORBIT}}, {{TAG\|ISPIN}} and {{TAG\|LNONCOLLINEAR}}.		If {{TAG\|RWIGS}} or {{TAG\|LORBIT}} (important for Wigner Seitz radii) is set in the {{TAG\|INCAR}} file, an lm- and site-projected DOS is calculated and written to the {{TAG\|DOSCAR}} file for each ion. This data, again, contains {{TAG\|NEDOS}} lines with various columns depending on the choice of {{TAG\|LORBIT}}, {{TAG\|ISPIN}} and {{TAG\|LNONCOLLINEAR}}.

	In case of colinear calculations with {{TAG\|ISPIN}}=1, the format for l-decomposed calculations for each ion is		In the case of colinear calculations with {{TAG\|ISPIN}}=1, the format for l-decomposed calculations for each ion is
	energy s-DOS p-DOS d-DOS		energy s-DOS p-DOS d-DOS

Miranda.henrique at 12:17, 28 October 2021

2021-10-28T12:17:44Z

← Older revision		Revision as of 12:17, 28 October 2021
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	energy DOS(up) DOS(dwn) integrated DOS(up) integrated DOS(dwn)		energy DOS(up) DOS(dwn) integrated DOS(up) integrated DOS(dwn)

	If {{TAG\|RWIGS}} or {{TAG\|LORBIT}} (important for Wigner Seitz radii) is set in the {{TAG\|INCAR}} file, an lm- and site-projected DOS is calculated and written to the {{TAG\|DOSCAR}} file for each ion. This data, again, contains {{TAG\|NEDOS}} lines with various columns depending on the choice of {{TAG\|LORBIT}}, {{TAG\|ISPIN}} and {{TAG\|~~LNONCOLINEAR~~}}.		If {{TAG\|RWIGS}} or {{TAG\|LORBIT}} (important for Wigner Seitz radii) is set in the {{TAG\|INCAR}} file, an lm- and site-projected DOS is calculated and written to the {{TAG\|DOSCAR}} file for each ion. This data, again, contains {{TAG\|NEDOS}} lines with various columns depending on the choice of {{TAG\|LORBIT}}, {{TAG\|ISPIN}} and {{TAG\|LNONCOLLINEAR}}.

	In case of colinear calculations with {{TAG\|ISPIN}}=1, the format for l-decomposed calculations for each ion is		In case of colinear calculations with {{TAG\|ISPIN}}=1, the format for l-decomposed calculations for each ion is

Kaltakm at 16:18, 19 July 2019

2019-07-19T16:18:16Z

← Older revision		Revision as of 16:18, 19 July 2019
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	E(max), E(min), (the energy range in which the DOS is given), {{TAG\|NEDOS}}, E(fermi), 1.0000		E(max), E(min), (the energy range in which the DOS is given), {{TAG\|NEDOS}}, E(fermi), 1.0000

	which is followed by {{TAG\|NEDOS}} lines ~~holding three data~~		which is followed by {{TAG\|NEDOS}} lines with the columns

	energy DOS integrated DOS		energy DOS integrated DOS

	The density of states (DOS) <math>\bar n</math>, is ~~actually~~ determined as the difference of the integrated DOS between two pins, i.e.		The density of states (DOS) <math>\bar n</math>, is determined as the difference of the integrated DOS between two pins, i.e.

	<math> \bar n(\epsilon_i) = (N(\epsilon_i) - N(\epsilon_{i-1})) / \Delta \epsilon </math>		<math> \bar n(\epsilon_i) = (N(\epsilon_i) - N(\epsilon_{i-1})) / \Delta \epsilon </math>
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	<math>N (\epsilon_{i}) = \int_{-\infty}^{\epsilon_i} n(\epsilon) d \epsilon.</math>		<math>N (\epsilon_{i}) = \int_{-\infty}^{\epsilon_i} n(\epsilon) d \epsilon.</math>

	This method conserves the total number of electrons exactly. For spin-polarized calculations each line holds five data		This method conserves the total number of electrons exactly. For spin-polarized calculations {{TAG\|ISPIN}}=2 each line holds five data columns with following format

	energy DOS(up) DOS(dwn) integrated DOS(up) integrated DOS(dwn)		energy DOS(up) DOS(dwn) integrated DOS(up) integrated DOS(dwn)

	If {{TAG\|RWIGS}} or {{TAG\|LORBIT}} (important for Wigner Seitz radii) is set in the {{TAG\|INCAR}} file, an lm- and site-projected DOS ~~isvcalculated~~ and ~~also~~ written to the {{TAG\|DOSCAR}} file~~. One set of data is written~~ for each ion, ~~each set of data holds~~ {{TAG\|NEDOS}} lines with the ~~following data~~		If {{TAG\|RWIGS}} or {{TAG\|LORBIT}} (important for Wigner Seitz radii) is set in the {{TAG\|INCAR}} file, an lm- and site-projected DOS is calculated and written to the {{TAG\|DOSCAR}} file for each ion. This data, again, contains {{TAG\|NEDOS}} lines with various columns depending on the choice of {{TAG\|LORBIT}}, {{TAG\|ISPIN}} and {{TAG\|LNONCOLINEAR}}.

	l-~~resolved:~~		In case of colinear calculations with {{TAG\|ISPIN}}=1, the format for l-decomposed calculations for each ion is
	energy s-DOS p-DOS d-DOS,		energy s-DOS p-DOS d-DOS

	lm-resolved ~~DOS (l,-m,...,l,0,...l-,+m)~~:		while for lm-resolved calculations the format is:
	energy~~, <math>~~ s, p_y, p_z, p_x, d_{xy}, d_{yz}, d_{z2-r2}, d_{xz}, d_{x2-y2},...~~</math>~~		energy s p_y p_z p_x d_{xy} d_{yz} d_{z2-r2} d_{xz} d_{x2-y2},...

	~~for spin-polarized systems {{TAG\|ISPIN}} = 2:~~

			For spin-polarized systems {{TAG\|ISPIN}} = 2 additional columns are printed for each spin channel
	energy s-DOS(up) s-DOS(down) p-DOS(up) p-DOS(dwn) d-DOS(up) d-DOS(dwn)		energy s-DOS(up) s-DOS(down) p-DOS(up) p-DOS(dwn) d-DOS(up) d-DOS(dwn)
			and correspondingly if lm-decomposed densities are selected with {{TAG\|LORBIT}}.

	~~for the non spin-polarized and spin polarized case respectively. As before the written densities are understood as the difference of the integrated DOS between two pins.~~		For non-collinear calculations, information on the individual spinor components is available only for the site projected density of states:

	For non-collinear calculations, ~~the total DOS has the following format:~~

	~~energy DOS(total) integrated-DOS(total)~~

	~~Information~~ on the individual ~~spin~~ components is available only for the site projected density of states~~, which has the format~~:

	energy s-DOS(total) s-DOS(mx) s-DOS(my) s-DOS(mz) p-DOS(total) p-DOS(mx) ...		energy s-DOS(total) s-DOS(mx) s-DOS(my) s-DOS(mz) p-DOS(total) p-DOS(mx) ...
Line 48:		Line 41:
	In this case, the (site projected) total density of states (total) and the (site projected) energy resolved magnetization density in the <math>x</math> (mx), <math>y</math> (my) and <math>z</math> (mz) directions are available.		In this case, the (site projected) total density of states (total) and the (site projected) energy resolved magnetization density in the <math>x</math> (mx), <math>y</math> (my) and <math>z</math> (mz) directions are available.

	In all cases, the units of the l- and site projected DOS are states/atom/energy.		In all cases, the units of the l- and site projected DOS are states/atom/energy.


	The site projected DOS is not evaluated in the parallel version for the following cases:		The site projected DOS is not evaluated in the parallel version for the following cases:

Kaltakm at 15:47, 19 July 2019

2019-07-19T15:47:20Z

← Older revision		Revision as of 15:47, 19 July 2019
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	energy, <math> s, p_y, p_z, p_x, d_{xy}, d_{yz}, d_{z2-r2}, d_{xz}, d_{x2-y2},...</math>		energy, <math> s, p_y, p_z, p_x, d_{xy}, d_{yz}, d_{z2-r2}, d_{xz}, d_{x2-y2},...</math>

	for spin-polarized systems {{TAG\|ISPIN = 2}}:		for spin-polarized systems {{TAG\|ISPIN}} = 2:

	energy s-DOS(up) s-DOS(down) p-DOS(up) p-DOS(dwn) d-DOS(up) d-DOS(dwn)		energy s-DOS(up) s-DOS(down) p-DOS(up) p-DOS(dwn) d-DOS(up) d-DOS(dwn)

Karsai at 15:14, 22 February 2019

2019-02-22T15:14:40Z

← Older revision		Revision as of 15:14, 22 February 2019
Line 60:		Line 60:
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	~~[[The_VASP_Manual\|Contents]]~~

	[[Category:Files]]		[[Category:Files]][[Category:Output Files]]