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Murnaghan equation fit code question
Date: 2012/05/25 20:26
Name: Ryan

Dear Dr. Ozaki,

My name is Ryan a first year graduate student currently researching on boron nitride nanotubes. Recently, I was trying to calculate the equilibrium lattice constant of an fcc Au slab using openmx. According to its (openmx) manual, I can plot the energy vs the lattice constant using a program called murn.f. I have successfully compiled murn.f and created an executable file murn.x to be used in plotting but I couldn't really follow the process discussed in the 'readme' file. The openmx program has file called *.EvsLC and I assume that it is the input file in murn.x. To make things worse, I don't know what to put in the output file. I am new to computational materials research and still trying to master lots of topics in computational physics. With all these, could I possibly ask just a little time from you to discuss the process of obtaining an energy vs lattice constant plot?

Thank you very much for your time Sir!


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Re: Murnaghan equation fit code question ( No.1 )
Date: 2012/07/03 13:29
Name: Anita  <>


Sir, I am research Scholar. I am doing my research work on DMS. Firstly i do my calculations on GaAs.I want to find Bulk modulus. But when i used Muraghan fit , in output file Bulk modulus shows value *****************
Sir Please help me what should i made changes and what is the type of the input file.

THanks in advance

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