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Recent content by lehloks
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averaging of output
I have this code, which I read into it some input and ouput, now I want to average indivivually tbo1,tbo2,tbo3 and tbo4.My problem I dont seem to be getting it right,I thing Im getting it wrong in the write statment,I aslo want to write the output to be in colums and with heading tbo1... -
DATA_CONVERSION TO ANOTHER FORMAT
Dear users I have this short code which is suppose to read 2 in put files i.e. bn_input and HISTORY file. I have placed a short version of a history file. My bn_input contains number of configurations starting from 1 to 10 (NCONFIGS) and NFRACT which can be 0 or 1. Now the problem when I read... -
numbers that can differentiate uniquely between the combinations
[/[! Assign Si = 3**0 = 1, Al = 3**1 = 3 and unknown metals 3**2 = 9 ! then we can identify pairs and triads easily without ordering ! [Si,Si] = 3**0 + 3**0 = 1 + 1 = 2 ! [Si,Al] = [Al,Si] = 1 + 3 = 4 ! [Al,Al] = 3 + 3 = 6 ! [U,U] = 9 + 9 = 18 ! [Al,U] = 3 + 9 = 12 ! [Si,U] = 1 + 9 = 10 ... -
numbers that can differentiate uniquely between the combinations
[/[! Assign Si = 3**0 = 1, Al = 3**1 = 3 and unknown metals 3**2 = 9 ! then we can identify pairs and triads easily without ordering ! [Si,Si] = 3**0 + 3**0 = 1 + 1 = 2 ! [Si,Al] = [Al,Si] = 1 + 3 = 4 ! [Al,Al] = 3 + 3 = 6 ! [U,U] = 9 + 9 = 18 ! [Al,U] = 3 + 9 = 12 ! [Si,U] = 1 + 9 = 10 ... -
numbers that can differentiate uniquely between the combinations
Here I have included bits of the code,In the first part I assign a unique number to the atoms, then combine them, then use the combination at a later part of the code. Now I want to assign unique numbers to Ca and Mg and use them as shown below in the code [! Assign Si = 3**0 = 1, Al = 3**1 =... -
numbers that can differentiate uniquely between the combinations
Hi microm I atoms which are not bonded,I put them in a box,then I run an MD simulation,they react and form bonds, I know the likes bonds. I have already observed them using my other code. I also abserved the formation of triads Si-Al-Mg forming in my system. Now there is a competion between Mg... -
numbers that can differentiate uniquely between the combinations
Hi gsal Yes its combination of 3 atoms because im interested in bonding angles, bond lengths, and other short range order properties which takes place between 2 to 3 atoms. I raised the issue of chain because microm suggestion gave an idea that I can also look at how long the chains are, which... -
numbers that can differentiate uniquely between the combinations
just for interest is it possible to work out the combination in advance because of systems with varrying number of atoms one of them is 2377 atoms = N" Sorry for this! I meant system size made up of 2377 atoms,with 5 atom types. -
numbers that can differentiate uniquely between the combinations
Thanks a lot guys With these Ideas I can also be able to work out how long my Si and Al polymer chains. I like the most mikrom Idea.But one more question just for interest is it possible to work out the combination in advance because of systems with varrying number of atoms one of them is 2377... -
numbers that can differentiate uniquely between the combinations
Thanks Salgerman Can you illustrate with an example so that I can see your approach for example demonstrate using this statement.If you are interested in combining any 3 atoms at a time, you can assign them numbers that are powers of 3; with the limitation that every atom can only appear 2... -
numbers that can differentiate uniquely between the combinations
Hi forum users I need a set of numbers that can differentiate uniquely between the combinations.I choose powers of 3. Starting with 1, that gives multiples of 1, 2 and 3 before I reach the next number, which is 3, with it having multiples of 3, 6, 9, etc. If I write out the combinations... -
Code last bits
Hi XWB I want this pattern 1-4. Let me try it. Regards Lehloks -
Code last bits
Thanks a lot XWB I this think this is an elegant way of doing it,I assume atname(k),atname(nat) are general statements I thing I should replace them with atname(1) = 'Si' as an example and shell k replace it with shell 1 ,correct me if im wrong. Then that will take care of bonding between atom... -
Code last bits
Dear Forum users I have this piece of code which calculate coordination numbers around a specific atom. The code below works well to calculate the coordination numbers around Si and Al atoms. Now I want to increase number of atoms ,for example at Ca and Mg.then from there I want to work out... -
Binning subroutine
Hi every one I have this code I have co developed,now I want to add a subroutine which calculated or do binning for different range of calculated angles. The code works fine but I struggling to add a subroutine which will do binning for this code. To make this easier I would like to do do...
