Phase diagram mode
P5Grand can calculate the phase diagram of a pseudobinary system.
The basic command to calculate phase diagram is
$ python /dir/to/P5Grand/__main__.py CEL.log -calc p
or
$ python /dir/to/P5Grand CEL.log -calc p
Because default of -calc is p, -calc p is not essential.
We provide example files for testing a command here.
Datafile: CEL.log
-strain : BM_constant.dat
-unit : eV
-calc : phase_diagram
-Tmax : 10000.0 K
-Tmin : 300.0 K
-dT : 100.0 K
-dTmin : 10.0 K
Read CEL.log
Read BM_constant.dat
Final temperature : 1037.500 K
options
-calc
-calc f | p | a
default : p
The option to choose what to be calculated.
f indicates free energy, p indicates phase diagram, and a indicates average property.
To calculate free energy,
-calc must be p.$ python /dir/to/P5Grand CEL.log -calc p
-strain
-strain [fileName]
default : BM_constant.dat
The option to select the fitting equation for strain energy.
$ python /dir/to/P5Grand CEL.log -calc p -strain BM_constant.dat
-unit
-unit eV | J
default : eV
The option to select energy unit of input file and strain energy.
$ python /dir/to/P5Grand CEL.log -calc p -unit eV
-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
-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 p -points 50