options
-h --help
With -h or --help option, you can check options before running P5Grand.
$ python /dir/to/P5Grand -h
or
$ python /dir/to/P5Grand --help
python __main__.py NameOfDatafile [options]
-strain [the name of file containing strain energy]
-calc a|p|f : p : calculating phase diagram
: f : calculating free energy
: a : calculating average_properties
-unit eV|J : eV : all unit for energy become [eV]
J : all energy unit become [J]
For -calc p
-Tmax [float] : Upper limit of calculated temperature. Unit : Kelvin
-Tmin [float] : Lower limit of calculated temperature. Unit : Kelvin
-dT [float] : usual interval of calculated temperature. Unit : Kelvin
-dTmin [float] : minimum interval of calculated temperature. Unit : Kelvin
-points [int] : the number of calculated compositions -1. composition interval=1/[int]
For -calc f
-T [float] : target temperature. Unit : Kelvin
-points [int] : the number of calculated compositions -1. composition interval=1/[int]
For -calc a
-T [float] : target temperature. Unit : Kelvin
-x [float] : target composition. must be within 0~1
-points [int] : the number of calculated compositions -1. Activated only when -x is not set. composition interval=1/[int]
-h --help : show this message
-calc
-calc f | p | a
default : p
The option to choose the calculations modes:
f indicates the free energy mode, p indicates the phase diagram mode, and a indicates the PoI mode, respectively.
$ python /dir/to/P5Grand CEL.log -calc f
$ python /dir/to/P5Grand CEL.log -calc p
$ python /dir/to/P5Grand CEL.log -calc a
-strain
-strain [fileName]
default : BM_constant.dat
The option to select the fitting equation for strain energy
$ python /dir/to/P5Grand CEL.log -calc f -strain BM_constant.dat
$ python /dir/to/P5Grand CEL.log -calc p -strain BM_constant.dat
$ python /dir/to/P5Grand CEL.log -calc a -strain BM_constant.dat
-unit
-unit eV | J
default : eV
The option to select energy unit of data file and strain energy.
$ python /dir/to/P5Grand CEL.log -calc f -unit eV
$ python /dir/to/P5Grand CEL.log -calc p -unit eV
$ python /dir/to/P5Grand CEL.log -calc a -unit eV
-T
-T [real >0]
default : 300
unit : Kelvin
Target temperature to be calculated.
When
-calc is a, -points is activated only when -x is not set.$ python /dir/to/P5Grand CEL.log -calc f -T 500
$ python /dir/to/P5Grand CEL.log -calc a -T 500
-x
-x [real 0~1]
default : None
Target composition. must be within 0~1.
$ python /dir/to/P5Grand CEL.log -calc a -x 0.5
-points
-points [integer > 1]
default : 32
The number of calculated compositions -1. The composition interval is set as 1/[int]
$ python /dir/to/P5Grand CEL.log -calc f -points 50
$ python /dir/to/P5Grand CEL.log -calc a -points 50
-Tmax
-Tmax [real >Tmax]
default : 10000
unit : Kelvin
The highest temperature to be calculated.
If phase separation is not found below
-Tmax, P5Grand stop calculating before reaching -Tmax$ python /dir/to/P5Grand CEL.log -calc p -Tmax 1000
-Tmin
-Tmax [real >Tmax]
default : 300
unit : Kelvin
The starting temperature of the calculation.
The lowest temperature to be calculated.
$ python /dir/to/P5Grand CEL.log -calc p -Tmin 200
-dT
-Tmax [real]
default : 100
unit : Kelvin
The basic temperature step to be calculated.
$ python /dir/to/P5Grand CEL.log -calc p -dT 10
-dTmin
-Tmax [real <dT]
default : dT/10
unit : Kelvin
The minimum temperature step.
The temperature step can be reduced down to the
-dTmin value to obtain more precise phase diagram.$ python /dir/to/P5Grand CEL.log -calc p -dTmin 100