Spinors's Parameter File

The Spinor executable reads from the stdin and outputs to the stdout. Therefore the parameter file with the appropriate settings has to be redirected onto stdin when starting up Spinor. A sample file for GaAs can be downloaded here: GaAs.param.

The format of the parameter file is relatively flexible. Spinor relies on FlexiLib for scanning through the supplied parameter file. For a more general discussion take a look at the FlexiLib development page.

For running Spinor it is sufficient to know that the parameter file consists of a sequence of so-called "key-blocks". Each of these key-blocks contains a set of related parameters. Some key-blocks are mandatory while others are optional. The order of the individual key-blocks in the parameter file is arbitrary. A key-block is introduced by a "key" set between '[' and ']' characters. The sequence of the following key-block parameters is fixed and needs to match the hard coded order. If an optional key-block is not supplied in the parameter file Spinor will use hard coded default values.

Mandatory key-blocks and parameters:

[Dir]
[SuperCell]
[Bands]
[Init]
[Kpoints]


Optional key-blocks and parameters with default values:

[Main]
[Print]
[FixedSpinMoment]
[Iter]
[Converged]
[IterOrder]
[Grid]
[Broadening]
[Subspace]
[Mixing]
[Symmetry]
[XC]
[B]
[DOS]
[Pop]
[SpinSplit]
[Ewald]