I am using GULP for structure optimizations using zeolites. I want to
add a pseudo element to the code.
Can I do that? If so how?
Thank you for your answer.
There are 2 ways your can create your own element in GULP depending on how much you want to go into the code:
- Adapt an existing element: The easiest approach if you don’t want to go into the code is to choose an element in the periodic table that you don’t usually model (e.g. Fr, Po, etc) and adapt the properties to make it into the element you want. You can change the mass, covalent radii, etc using the “element” option. Pretty much every aspect of the element can be changed from the input file & so any simulation will run as though it was the other element you were interested in (but with the wrong symbol). Of course you can also adjust the properties of the real element if the element already exists.
- Adding a new element: If the 107 elements currently in GULP isn’t enough for you and you want more then you’ll have to go into the code. There are several things you’ll have to do:
- change the value of “maxele” to the required number
- add values to the data blocks that depend on maxele for their size
- add the element to the file “eledata”
- check for places in modules.F90 and initial.F90 to make sure that all values that depend on maxele are set
- recompile (obviously!)
Hope that helps.
Julian
PS Remember that X is already used as a wildcard & so don’t create a new element called X or fun will happen!
Thank you for being so helpful, Julian!
So, for clarity, I have to change the maxele number and add the necessary element information in modules.F90. Then, recompile the code. Is this correct?
No worries. That’s correct and in theory it should work. One point to stress is that when adding your new element it should be the last but one element in the arrays with the last element always being X. This is because this is a special wildcard and so must be element number = maxele.