A fortran program to fit the optimization results to the equation of Murnagham

The program is developped by Andrei Postnikov

To download the program click on the link below:

 http://www.4shared.com/file/tN5tNIT8ba/mur_fit.html

To use the program follow the steps:

We take the example of TiC ( we need only the TiC.vol file )

- put the program in the working repertory

- list the repertory contents

username@machinename:~/TiC$ ls

mur_fit.f TiC.vol

- Now you need to compile the program with gfortran or ifort

username@machinename:~/TiC$ ifort mur_fit.f -o murfit.exe

- List the repertory

username@machinename:~/TiC$ ls

mur_fit.f  mur_fit.exe TiC.vol

- Execute the program

username@machinename:~/TiC$ ./murfit.exe

You will enter the names of the input and output files

(TiC.vol ,TiC.output)

- If you use these values you will receive the following results from the output file:

TiC.vol

     132.66937         -1783.95465472
     128.56618         -1783.94912387
     136.77254         -1783.95663200
     140.87572         -1783.95638052
     144.97888         -1783.95418789

TiC.output

#
#  Rough estimate !!! from the 2d order polynomial fit:

#  Equilibrium volume, a.u.^3 :  138.599557
#  Minimum energy, Ry         :-1783.957624
#  Bulk modulus, Kbar         : 3444.304068
#  BP                         :  -10.000000
#  Fit to Murnaghan equation of state, info code=   2
#
#   Input V,(a.u.)^3     Input E (Ry)    Absolute fit error
      132.66937000    -1783.95465472        0.00003515
      128.56618000    -1783.94912387       -0.00000742
      136.77254000    -1783.95663200       -0.00006344
      140.87572000    -1783.95638052        0.00004993
      144.97888000    -1783.95418789       -0.00001468

#  Equilibrium volume, a.u.^3 :  138.062519
#  Minimum energy, Ry         :-1783.956807
#  Bulk modulus, Kbar         : 2630.655407
#  BP                         :    9.981814
.

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