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Ab initio Calculations Using Wien2k Code

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How to exploit the results of volume optimization


When we do a volume optimization we get a file named case.vol.

Now we have two choices:

Choice 1:
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If we want to fit the resuls found in the file case.vol using the GNUPLOT software integrated in the w2web interface, we have to plot the results using the "plot" button. This will create 3 files called case.outputeoscase.eosfit and case.eosfitb for fitting using fourth order, Murnagham and Birch-Murnagham, respectively.

Now, we need only to use one of the these 3 files to plot results using to 'plot' function in "ORIGIN" software.


Choice 2:
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If we want to fit the results found in the file case.vol using the "ORIGIN" software, we need to use this file and inport it in the software and using the "fitting" function by including the state equation selected.

To fit the results found in file case.vol you have to follow the procedure in the following link:

https://materials-sciences-algerien1970.blogspot.com/2017/02/nonlinear-curve-fit-tool-with-origin86.html

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