PoI mode

P5Grand can calculate the ensemble average of a system.

The basic command to calculate average property is

$ python /dir/to/P5Grand/__main__.py CEL.log -calc a

or

$ python /dir/to/P5Grand CEL.log -calc a

If the name of input file is CEL.log, it is not essential to write CEL.log

We provide example files for testing a command here. The log messages obtained from the example files is as follows:

DataFile: CEL.log
-strain : BM_constant.dat
-unit   : eV
-calc   : average_property
-T      :   300.0 K
-points :    32

Read CEL.log
Read BM_constant.dat

   x       energy   property1
0.00000   0.000000   1.292204
0.03125   0.005169   1.211994
0.06250   0.009607   1.140733
0.09375   0.013382   1.080268
0.12500   0.016504   1.029588
0.15625   0.018981   0.987125
0.18750   0.021256   0.952017
0.21875   0.023792   0.923276
0.25000   0.025879   0.898230
0.28125   0.027572   0.875879
0.31250   0.028973   0.856020
0.34375   0.029608   0.837696
0.37500   0.029766   0.817083
0.40625   0.030569   0.786566
0.43750   0.030986   0.755732
0.46875   0.030751   0.726637
0.50000   0.029708   0.699766
0.53125   0.028170   0.676245
0.56250   0.027533   0.651744
0.59375   0.027336   0.623788
0.62500   0.026197   0.596260
0.65625   0.024305   0.572390
0.68750   0.024103   0.560555
0.71875   0.023929   0.547659
0.75000   0.023124   0.533522
0.78125   0.022067   0.519020
0.81250   0.020669   0.503048
0.84375   0.018754   0.484639
0.87500   0.016341   0.463566
0.90625   0.013357   0.440446
0.93750   0.009720   0.415208
0.96875   0.005344   0.386767
1.00000   0.000000   0.353140

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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 average property, -calc must be a.

$ 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 a -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 a -unit eV

-T

-T [real >0]

default : 300

unit : Kelvin

Target temperature to be calculated.

$ 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. composition interval=1/[int]

-points is activated only when -x is not set.

$ python /dir/to/P5Grand CEL.log -calc a -points 50