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Messages - mrodriguez

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Dear Constanze

Plase, find attached the .cfg file.

Thanks very much

2
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
http://ovito.org/manual_testing/particles.modifiers.coordination_analysis.html

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

3
Support Forum / Help with Correlation function and Coordination polyhedra
« on: January 28, 2019, 06:56:26 PM »
Hello,

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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