sisl.io.vasp.outSileVASP

class sisl.io.vasp.outSileVASP(filename, mode='r', comment=None, *args, **kwargs)

Bases: sisl.io.vasp.SileVASP

Output file from VASP

Methods

`accuracy_reached`()	True if the line "reached required accuracy" was found.
`completed`()	True if the line "General timing and accounting" was found.
`cpu_time`([flag])	Returns the consumed cpu time (in seconds) from a given section
`dir_file`([filename, filename_base])	File of the current Sile
`geometry_group`(geometry[, ret_index])	Order atoms in geometry according to species such that all of one specie is consecutive
`read`(args, *kwargs)	Generic read method which should be overloaded in child-classes
`read_energy`([all])	Reads the energy specification from OUTCAR and returns energy dictionary in units of eV
`write`(args, *kwargs)	Generic write method which should be overloaded in child-classes
`base_file`	File of the current Sile
`file`	File of the current Sile

__init__(filename, mode='r', comment=None, *args, **kwargs)

accuracy_reached()[source]: True if the line “reached required accuracy” was found.

property base_file: File of the current Sile

completed()[source]: True if the line “General timing and accounting” was found.

cpu_time(flag='General timing and accounting')[source]: Returns the consumed cpu time (in seconds) from a given section

dir_file(filename=None, filename_base=''): File of the current Sile

property file: File of the current Sile

static geometry_group(geometry, ret_index=False)

Order atoms in geometry according to species such that all of one specie is consecutive

When creating VASP input files (poscarSileVASP for instance) the equivalent POTCAR file needs to contain the pseudos for each specie as they are provided in blocks.

I.e. for a geometry like this: .. code:

[Atom(6), Atom(4), Atom(6)]

the resulting POTCAR needs to contain the pseudo for Carbon twice.

This method will re-order atoms according to the species”

Parameters

geometry (Geometry) – geometry to be re-ordered
ret_index (bool, optional) – return sorted indices

Returns

geometry

Return type

reordered geometry

read(*args, **kwargs)

Generic read method which should be overloaded in child-classes

Parameters: kwargs – keyword arguments will try and search for the attribute read_<> and call it with the remaining **kwargs as arguments.

read_energy(all=False)[source]

Reads the energy specification from OUTCAR and returns energy dictionary in units of eV

Notes

The name convention in the dictionary is as follows:

OUTCAR string Key

alpha Z PSCENC = Z Ewald energy TEWEN = Ewald -Hartree energ DENC = hartree -exchange EXHF = xcHF -V(xc)+E(xc) XCENC = xc PAW double counting = paw1 paw2 entropy T*S EENTRO = entropy eigenvalues EBANDS = band atomic energy EATOM = ion Solvation Ediel_sol = solvation

free energy TOTEN = free energy without entropy= total energy(sigma->0) = sigma0

Parameters: all (bool, optional) – return a list of energy dictionaries from each step
Returns: PropertyDict
Return type: all energies from the “Free energy of the ion-electron system” segment of VASP output

write(*args, **kwargs)

Generic write method which should be overloaded in child-classes

Parameters: **kwargs – keyword arguments will try and search for the attribute write_ and call it with the remaining **kwargs as arguments.