Equation Of State workflow¶
The EqOfStateFixedCellShape WorkChain is a tool for the calculation of
the equation of state of a solid.
Density Functional Theory (DFT) calculations with the SIESTA code are performed at
7 equidistant volumes around a starting volume in order to obtain the energy (E)
versus volume (V) data.
The starting volume is an optional input of the WorkChain, called volume_per_atom.
If the latter is not specified, the input structure volume is use as starting volume.
The WorchChain ensure robustness in the convergence of each SIESTA calculation thanks to
the fact that each DFT run is submitted through the SiestaBaseWorkChain,
that automatically manages some common failures (lack of
electronic-structure or geometry relaxation convergence, termination due to
walltime restrictions, etc).
All the SiestaBaseWorkChain inputs are as well inputs of the EqOfStateFixedCellShape,
therefore the system and DFT specifications (structure, parameters, etc.) are
inputted in the WorkChain using the same syntax explained in the SiestaBaseWorkChain
As the name of the class suggest, the EqOfStateFixedCellShape is designed to
obtain the E(V) curve under the restriction of fixed cell shape.
This means that no algorithm for stress minimization is implemented in the WorkChain.
However the option relaxation
MD.ConstantVolume (see SIESTA manual)
might be added into the parameters
dictionary to let SIESTA to relax the structure at fixed volume.
There is no point, for obvious reasons, to run this WorkChain with the
This WorkChain also tries to perform a Birch_Murnaghan fit
on the calculated E(V) data, following the DeltaProject implementation.
If the fit fails, a warning is stored in the report of the WorkChain
verdi process report <PK>), but the E(V) data for the 7 volumes
are always returned, leading to a succesfull termination of the process.
Supported Siesta versions¶
At least 4.0.1 of the 4.0 series, 4.1-b3 of the 4.1 series and the MaX-1.0 release, which can be found in the development platform (https://gitlab.com/siesta-project/siesta). For more up to date info on compatibility, please check the wiki.
- All the inputs of the SiestaBaseWorkChain, as explained here.
A decimal number corresponding to the volume per atom around which to perform the equation of state.
Number of volumes to run at the same time. By default, it is set to one, therefore one volume at the time is submitted
A dictionary containing a key eos_data that collects the computed E(V) values and relative units of measure. If the Birch-Murnaghan fit is succesfull, also the key fit_res will be present in this disctionary. It reports the following values extracted from the fit: the equilibrium volume (Vo, in Angstom^3/atom), the minimum energy (Eo, in eV/atom), the Bulk Modulus (Bo, in ev/Angstrom^3) and its derivative respect to the presure B1.
Present only if the Birch-Murnaghan fit is succesfull, it is the AiiDA structure at the equilibrium volume Vo.