Structure

Element: structure

This element contains all structural information, such as unit-cell parameters as well as type and position of each atom. The presence of the subelement species is necessary unless one wants to perform an empty-lattice calculation. The attribute speciespath must be specified.

contains:	crystal (required) species (optional)
XPath:	/input/structure

This element allows for specification of the following attributes: speciespath (required), autormt, autormtscaling, cartesian, epslat, primcell, tshift

Attribute: autormt

If "true", the muffin-tin radius of each species is automatically set according to the variable specified by the attribute autormtscaling.

Type:	boolean
Default:	"false"
Use:	optional
XPath:	/input/structure/@autormt

Attribute: autormtscaling

This attribute determines a global scaling parameter for all muffin-tin radii, if the attribute autormt is set to "true". It is normalized such that the closest muffin-tin spheres will touch each other, if autormtscaling=1. Note: autormtscaling will not be used for the automatic calculation of the muffin-tin radii, if autormt = "true" and fixrmt = "true" for one species.

Type:	fortrandouble
Default:	"0.95d0"
Use:	optional
XPath:	/input/structure/@autormtscaling

Attribute: cartesian

If "true" the input atomic positions are given in cartesian coordinates.

Type:	boolean
Default:	"false"
Use:	optional
XPath:	/input/structure/@cartesian

Attribute: epslat

This attribute defines the accuracy up to which two vectors can be considered numerically identical. Vectors with lengths less than this are considered zero.

Type:	fortrandouble
Default:	"1.0d-6"
Use:	optional
Unit:	Bohr
XPath:	/input/structure/@epslat

Attribute: primcell

If "true", the primitive unit cell is determined automatically from the conventional cell defined by the basis vectors given by the basevect elements. The primitive unit cell is determined by searching for lattice vectors among all vectors connecting atomic sites and choosing the three shortest ones which produce a unit cell with non-zero volume.

Type:	boolean
Default:	"false"
Use:	optional
XPath:	/input/structure/@primcell

Attribute: speciespath

The path to the directory containing the species files. Alternatively, it can be defined as an HTTP URL, in this case the wget utility must be installed.

Type:	anyURI
Use:	required
XPath:	/input/structure/@speciespath

Attribute: tshift

If "true", the crystal is shifted such that the atom closest to the origin is exactly at the origin.

Type:	boolean
Default:	"true"
Use:	optional
XPath:	/input/structure/@tshift

Element: crystal

Defines the unit cell of the crystal via the 3 basis vectors.

contains:	basevect (required)
XPath:	/input/structure/crystal

This element allows for specification of the following attributes: scale, stretch

Attribute: scale

Scales all the lattice vectors by the same factor. This is useful for varying the volume.

Type:	fortrandouble
Default:	"1.0d0"
Use:	optional
Unit:	1
XPath:	/input/structure/crystal/@scale

Attribute: stretch

Allows for an individual scaling of each lattice vector separately. "1 1 1" means no scaling.

Type:	vect3d
Default:	"1.0d0 1.0d0 1.0d0 "
Use:	optional
XPath:	/input/structure/crystal/@stretch

Element: basevect

Defines one basis vector in Cartesian coordinates.

Type:	vect3d
Unit:	Bohr
XPath:	/input/structure/crystal/basevect

Element: species

Defines the atomic species, i.e., the chemical element. Aatomic coordinates and, optionally, quantities relevant for magnetic calculations are defined in the subelement(s) atom.

contains:	atom (required) LDAplusU (optional) dfthalfparam (optional)
XPath:	/input/structure/species

This element allows for specification of the following attributes: speciesfile (required), fixrmt, rmt

Attribute: fixrmt

If the parameter autormt is set to true, this parameter fixrmt can be used to automatically calculate the optimal muffin-tin radii from a fixed, user-given muffin-tin radius of one selected species in the input file. To invoke this, the parameter fixrmt has to be set to true for the selected species from which the other muffin-tin radii will then be calculated. The calculated size of the muffin-tin radii for the other species will have the optimal ratio with respect to the fixed muffin-tin radius.

Type:	boolean
Default:	"false"
Use:	optional
XPath:	/input/structure/species/@fixrmt

Attribute: rmt

Defines the muffin-tin radius. This optional parameter allows to override the value either specified in the species file or generated by automatic determination. The muffin-tin radius defines the region around the atomic nucleus where the wave function is expanded in terms of atomic-like functions. In contrast, the interstitial region, i.e., the region not belonging to any muffin-tin sphere, is described by planewaves.

Type:	fortrandouble
Default:	"-1.0d0"
Use:	optional
Unit:	Bohr
XPath:	/input/structure/species/@rmt

Attribute: speciesfile

Defines the file that contains the species definition. It is looked up in the species directory specified by speciespath. By default, the name of the file is element.xml, e.g., Ag.xml.

Type:	anyURI
Use:	required
XPath:	/input/structure/species/@speciesfile

Element: atom

Defines the position and other attributes of one atom in the unit cell.

Type:	no content
XPath:	/input/structure/species/atom

This element allows for specification of the following attributes: coord (required), bfcmt, lockxyz, mommtfix, velocity

Attribute: bfcmt

Muffin-tin external magnetic field in Cartesian coordinates.

Type:	vect3d
Default:	"0.0d0 0.0d0 0.0d0"
Use:	optional
XPath:	/input/structure/species/atom/@bfcmt

Attribute: coord

Atom position in lattice coordinates.

Type:	vect3d
Use:	required
Unit:	lattice coordinates
XPath:	/input/structure/species/atom/@coord

Attribute: lockxyz

Switches to constrain atomic movement along x/y/z directions.

Type:	booleantriple
Default:	"false false false"
Use:	optional
XPath:	/input/structure/species/atom/@lockxyz

Attribute: mommtfix

The desired muffin-tin moment for a Fixed Spin Moment (FSM) calculation.

Type:	vect3d
Default:	"0.0d0 0.0d0 0.0d0"
Use:	optional
XPath:	/input/structure/species/atom/@mommtfix

Attribute: velocity

Atom velocity in Cartesian coordinates. Used for molecular dynamics.

Type:	vect3d
Use:	optional
Unit:	atomic units
XPath:	/input/structure/species/atom/@velocity

Element: LDAplusU

The LADplusU element is used to specify the J, U, and l parameters of an atomic species. To switch on the LDAplusU feature one needs to set the ldapu attribute of the groundstate element.

Type:	no content
XPath:	/input/structure/species/LDAplusU

This element allows for specification of the following attributes: J, U, l

Attribute: J

Type:	fortrandouble
Default:	"0.0d0"
Use:	optional
XPath:	/input/structure/species/LDAplusU/@J

Attribute: U

Type:	fortrandouble
Default:	"0.0d0"
Use:	optional
XPath:	/input/structure/species/LDAplusU/@U

Attribute: l

Type:	integer
Default:	"-1"
Use:	optional
XPath:	/input/structure/species/LDAplusU/@l

Element: dfthalfparam

This element specifies some of the fundamentals parameters (for each species) regarding a DFT-1/2 calculation. Do not forget to specify the subelement dfthalf inside the element groundstate, otherwise no DFT-1/2 correction will be done (even though you specify the parameters).

contains:	shell (required)
XPath:	/input/structure/species/dfthalfparam

This element allows for specification of the following attributes: ampl, cut, exponent

Attribute: ampl

Specifies the amplitude of the self-energy potential.

Type:	fortrandouble
Default:	"1.00"
Use:	optional
XPath:	/input/structure/species/dfthalfparam/@ampl

Attribute: cut

Specifies the value of $r_{\rm cut}$ (in Bohrs) for the self-energy potential, which determines the range of the correction. Note that this can/should be specified for each species.

Type:	fortrandouble
Default:	"0.0d0"
Use:	optional
Unit:	Bohr
XPath:	/input/structure/species/dfthalfparam/@cut

Attribute: exponent

Specifies the exponent $n$ of the cutoff-function (for the self-energy potential)

(1)

\begin{align} \Theta (r) = A\left[1-\left(\frac{r}{r_{\rm cut}} \right)^{\!\!n} \right]^3 \nonumber \end{align}

for $r \le r_{\rm cut}$.

Type:	integer
Default:	"8"
Use:	optional
XPath:	/input/structure/species/dfthalfparam/@exponent

Element: shell

This element specifies the shell to which the DFT-1/2 correction should be applied to.

Type:	no content
XPath:	/input/structure/species/dfthalfparam/shell

This element allows for specification of the following attributes: ionization, number

Attribute: ionization

Specifies the degree of ionization.

Type:	fortrandouble
Default:	"0.5d0"
Use:	optional
Unit:	Bohr
XPath:	/input/structure/species/dfthalfparam/shell/@ionization

Attribute: number

Specifies the number of the shell to be ionized. For instance, a number equal to 1 will ionize the first shell, a number equal to 2, the second, and so on. The default value of 0 corresponds to the last shell specified in the species file.

Type:	integer
Default:	"0"
Use:	optional
XPath:	/input/structure/species/dfthalfparam/shell/@number

Reused Elements

The following elements can occur more than once in the input file. There for they are listed separately.

Data Types

The Input definition uses derived data types. These are described here.