LORBIT

LORBIT = 0 | 1 | 2 | 5 | 10 | 11 | 12
Default: LORBIT = None 

Description: LORBIT, together with an appropriate RWIGS, determines whether the PROCAR or PROOUT files are written.

---

LORBIT	RWIGS tag	files written
0	required	DOSCAR and PROCAR
1	required	DOSCAR and lm-decomposed PROCAR
2	required	DOSCAR and lm-decomposed PROCAR + phase factors
5	required	DOSCAR and PROOUT
10	ignored	DOSCAR and PROCAR
11	ignored	DOSCAR and lm-decomposed PROCAR
12	ignored	DOSCAR and lm-decomposed PROCAR + phase factors

Remark:

For LORBIT = 11 and ISYM = 2 the partial charge densities are not correctly symmetrized and can result in different charges for symmetrically equivalent partial charge densities. This issue if fixed as of version >=6. For older versions of vasp a two-step procedure is recommended:

• 1. Self-consistent calculation with symmetry switched on (ISYM=2)
• 2. Recalculation of the partial charge density with symmetry switched off (ISYM=0)

To avoid unnecessary large WAVECAR files it recommended to set LWAVE=.FALSE. in step 2

• If LORBIT is set the partial charge densities can be found in the OUTCAR

total charge     

# of ion       s       p       d       tot
------------------------------------------
    1        1.514   0.000   0.000   1.514
    2        0.123   0.345   0.000   0.468

Here the first column corresponds to the ion index Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://www.vasp.at/wiki/restbase/vasp.at/v1/":): \alpha , the s, p, d,... columns correspond to the partial charges for Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://www.vasp.at/wiki/restbase/vasp.at/v1/":): l=0,1,2,\cdots defined as

Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://www.vasp.at/wiki/restbase/vasp.at/v1/":): \rho _{{\alpha l}}={\frac {1}{N_{{{\bf {k}}}}}}\sum _{{n{{\bf {k}}}}}f_{{n{{\bf {k}}}}}\sum _{{m=-l}}^{{l}}|\langle Y_{{lm}}^{{\alpha }}|\phi _{{n{\mathbf {k}}}}\rangle |^{2}

The Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://www.vasp.at/wiki/restbase/vasp.at/v1/":): \langle Y_{{lm}}^{{\alpha }}|\phi _{{n{\mathbf {k}}}}\rangle are obtained from the projection of the (occupied) wavefunctions Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://www.vasp.at/wiki/restbase/vasp.at/v1/":): |\phi _{{n{{\bf {k}}}}}\rangle onto spherical harmonics that are non zero within spheres of a radius RWIGS centered at ion Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://www.vasp.at/wiki/restbase/vasp.at/v1/":): \alpha and the last column is the sum Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://www.vasp.at/wiki/restbase/vasp.at/v1/":): \sum _{{l}}\rho _{{\alpha l}} .

Note that depending on the system an "f" column can be found as well.

• In case of collinear calculations (ISPIN=2) the magnetization densities are written to the OUTCAR

magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.000   0.000   0.000
    2        0.000   0.245   0.000   0.245

Here the magnetization density (projection axis is the z-axis) is calculated from the difference in the up and down spin channel Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://www.vasp.at/wiki/restbase/vasp.at/v1/":): m_{z}^{{\alpha l}}=\rho _{{\alpha l}}^{{\uparrow }}-\rho _{{\alpha l}}^{{\downarrow }}

• In case of non-collinear calculations (LNONCOLLINEAR=.TRUE.) the lines after "total charge" correspond to the diagonal average

Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://www.vasp.at/wiki/restbase/vasp.at/v1/":): {\frac {\rho _{{\alpha l}}^{{\uparrow \uparrow }}-\rho _{{\alpha l}}^{{\downarrow \downarrow }}}{2}} of the density tensor

Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://www.vasp.at/wiki/restbase/vasp.at/v1/":): \rho _{{\alpha l}}=\left({\begin{matrix}\rho _{{\alpha l}}^{{\uparrow \uparrow }}&\rho _{{\alpha l}}^{{\uparrow \downarrow }}\\\rho _{{\alpha l}}^{{\downarrow \uparrow }}&\rho _{{\alpha l}}^{{\downarrow \downarrow }}\\\end{matrix}}\right),

which is determined from the projected components

Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://www.vasp.at/wiki/restbase/vasp.at/v1/":): \rho _{{\alpha l}}^{{\mu \nu }}={\frac {1}{N_{{{\bf {k}}}}}}\sum _{{n{{\bf {k}}}}}f_{{n{{\bf {k}}}}}\sum _{{m=-l}}^{{l}}\langle \chi _{{n{{\bf {k}}}}}^{\mu }|Y_{{lm}}^{\alpha }\rangle \langle Y_{{lm}}^{\alpha }|\chi _{{n{{\bf {k}}}}}^{\nu }\rangle

of the spinor Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://www.vasp.at/wiki/restbase/vasp.at/v1/":): |\Psi _{{n{{\bf {k}}}}}\rangle =\left({\begin{matrix}\chi _{{n{{\bf {k}}}}}^{\uparrow }\\\chi _{{n{{\bf {k}}}}}^{\downarrow }\end{matrix}}\right)

Similarly, the lines after "magnetization (x)" correspond to the partial magnetization density projected onto the x direction and two additional entries "magnetization (y)", "magnetization (z)" are written for the y and z direction and are calculated from the three Pauli matrices

Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://www.vasp.at/wiki/restbase/vasp.at/v1/":): \sigma ^{x}=\left({\begin{matrix}0&1\\1&0\\\end{matrix}}\right),\quad \sigma ^{y}=\left({\begin{matrix}0&-i\\i&0\\\end{matrix}}\right),\quad \sigma ^{z}=\left({\begin{matrix}1&0\\0&-1\\\end{matrix}}\right)

via

Failed to parse (SVG (MathML can be enabled via browser plugin): Invalid response ("Math extension cannot connect to Restbase.") from server "https://www.vasp.at/wiki/restbase/vasp.at/v1/":): m_{{\alpha l}}^{j}={\frac {1}{2}}\sum _{{\mu ,\nu =1}}^{2}\sigma _{{\mu \nu }}^{j}\rho _{{\alpha l}}^{{\mu \nu }}.

Related Tags and Sections

RWIGS, PROCAR, PROOUT, DOSCAR

Examples that use this tag

---

Contents