Hello,
I have a problem while plotting the electron polaron in lithium fluoride. The polaron gets exploded into different sections and are stationed at the corners possibly due to folding. Can anybody help me with this problem so that I can plot a single large polaron as shown in the tutorial. I am using VESTA to plot the polaron in my computer.
I have attached the current view of the polaron that I am getting.
Thanks in advance for the support.
Pravin Karna
plotting polaron
Moderator: stiwari
plotting polaron
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Re: plotting polaron
Hello Pravin Karma,
You can get a better-looking figure by just changing the boundaries in VESTA; on the left-hand side, click "Boundary", and change the limits to x(min)
=-0.5; x(max)=0.5; y(min)=-0.5; y(max)=0.5; z(min)=-0.5; z(max)=-0.5
Keep in mind is that when solving the polaron equations in a Nk1 x Nk2 x Nk3 grid you are solving for a polaron in a periodic Na1 x Na2 x Na3 Born-von Karman supercell.
Best,
Jon
You can get a better-looking figure by just changing the boundaries in VESTA; on the left-hand side, click "Boundary", and change the limits to x(min)
=-0.5; x(max)=0.5; y(min)=-0.5; y(max)=0.5; z(min)=-0.5; z(max)=-0.5
Keep in mind is that when solving the polaron equations in a Nk1 x Nk2 x Nk3 grid you are solving for a polaron in a periodic Na1 x Na2 x Na3 Born-von Karman supercell.
Best,
Jon