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Messages - mrodriguez

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Dear Constanze

Plase, find attached the .cfg file.

Thanks very much

Hello Constanze

Thanks for the tips!

First of all, sorry for the delay in my response.

I followed the steps you indicated and I was able to obtain a quantity value of units type AO3 and AO4. However, according to my estimates, the values ​​I get are lower than the theoretical ones. I'm probably doing something wrong.

I will try to explain the problem better. I start from an initial configuration using Reverse Monte Carlo of 10000 particles of which 3333 are of type A and I hope it should have a distribution of 50% units type AO3 and 50% units type AO4. For what one should expect for example, 1666 units AO3 and 1667 units AO4 considering that for each particle of A I have a single unit.
the AO3 units have a smaller bond distance (for example 1.37 A) and the AO4 units have a larger bond distance (1.48 A).
For example, using a cutoff of 1.37 in the Neigbhour particles field, I get 660 AO3 units and 984 AO4 units

With respect to the other question, when calculating the Coordination analysis, I obtain a signal "similar" to what I obtain experimentally for a sample but the signal tends to 1 very fast (near to 2 A). How can that be corrected?

In the page

it also shows that partial contributions can be calculated, however in my version that option is not available. Should we do it by script

Thanks very much

Support Forum / Help with Correlation function and Coordination polyhedra
« on: January 28, 2019, 06:56:26 PM »

I am new with the use of OVITO. I am studying the structure of a simulation with three elements (A, B, O) and since I start from a random configuration I need to know the following:

- Is it possible to identify trigonal structural units (AO3) and structural tetrahedral units (AO4)? Is there any way to count how many units I have of one type and how many of the others?

I found the Coordination polyhedra functions in the manual for the first case, but it only allows me to see structures type AO4.

- Is it possible to obtain the total structure factor or an equivalent function? I also found in the manual the Correlation function, but it's not clear to me what I'm looking for.

Thanks for your help

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