One way of doing it is varying the lattice constant as you said, then plotting the energy per atom as a function of volume per atom and fitting this data with an equation of state E(V).
The pressure is then given as a function of volume by the derivatve of the equation of state: p(V)=dE/dV.
Regards,
Harry
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dear all,
are we not able to measure the value of pressurein elk code
THANKS IN ADVANCE
Last edit: TOP GUN 2017-08-07
Hi Surinder,
One way of doing it is varying the lattice constant as you said, then plotting the energy per atom as a function of volume per atom and fitting this data with an equation of state E(V).
The pressure is then given as a function of volume by the derivatve of the equation of state: p(V)=dE/dV.
Regards,
Harry
do you mean I have to calculate pressure indirectly and would not get a clear cut value from the ELK code.
Last edit: TOP GUN 2017-08-03
Correct. My understanding is that elk will not give you pressure as an output
thank you harry