hi everyone here.i am new to elk and am not getting the correct pathway yet. i actually use Quantum Espresso.Can your kind self let me know how to generate input file firstly.is it to produce it from the spacegroup.in.
thanks
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Hello and welcome! There's a ton of examples in the examples folder, just have a look at these. Start with the basic examples. Elk uses just one single input file, elk.in. You can generate your structure with the spacegroup utility, have a look at the elk manual.
Happy computing!
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hi Markus, I use elk to calculate the DFT+U+SOC with 11 atoms, but I found it spends too much time. Does Elk calculation indeed require a lot of time ？And I found convergence is not very fast .
If you would like to refer to this comment somewhere else in this project, copy and paste the following link:
hi everyone here.i am new to elk and am not getting the correct pathway yet. i actually use Quantum Espresso.Can your kind self let me know how to generate input file firstly.is it to produce it from the spacegroup.in.
thanks
Hello and welcome! There's a ton of examples in the examples folder, just have a look at these. Start with the basic examples. Elk uses just one single input file, elk.in. You can generate your structure with the spacegroup utility, have a look at the elk manual.
Happy computing!
hi Markus, I use elk to calculate the DFT+U+SOC with 11 atoms, but I found it spends too much time. Does Elk calculation indeed require a lot of time ？And I found convergence is not very fast .