I'm new to elk. I don't know how to get energy vs volume data…
Do we generate a loop, where we vary the lattice constant from a to b, and at each lattice constant we do a tasks=0 to get the energy vs volume data?…
that's what you do. You can prepare an elk.in template and change the scale value with some bash (using sed) or python script. This will make life a bit easier.
Thank you Markus!
I am going to let ELK calculate energy/volume data for lanthanumdichalcogenides. I'm new to "calculating", but know that one has to check results against another method, if possible. I have read that it can be dangerous to use e.g. Siesta for energy/volume tasks due to its pseudopotentials and thus one should prefer "ultrasoft" potentials. Can You please give an advice which tool to use for comparison?
Thank You in andvance, Christian
checking your results against other methods or codes is always a good thing to do. However, you have to be sure that you use your methods correctly, and there are subtle difficulties with both FLAPW or pseudopotential/plane-wave methods. Personally, I use Quantum Espresso (with my own pseudopotentials if necessary), GPAW, and SPRKKR for comparison or production - this depends on the question I have and which method is the most suitable one to answer it.
Dear ELK users,
I'm new user of elk code. im trying to optimaze lattice parametter and i'm searching where we vary the lattice constant, and if we do that with a tasks=0 to get the energy vs volume data?
thinks for helps.
Please check this thread https://sourceforge.net/projects/elk/forums/forum/897820/topic/6240288
Log in to post a comment.
Sign up for the SourceForge newsletter:
You seem to have CSS turned off.
Please don't fill out this field.