There are a few things here and there that could be finetuned, but the most important thing you should fix first is that the automatically detected repetitions for the system is 9x9x3. Since this is a 2D sheet, you really want this to be 9x9x1, or, to run a smaller test calculation, perhaps just 5x5x1 or 7x7x1. You could make the Automatic repetition return 1 in C by including more vacuum, but 28 Å is probably enough.
So, instead, simply set the repetitions manually instead of using the Automatic keyword, and the calculation will use much, much less memory. Since there are 15 atoms in the original cell, currently you are running calculations with 9*9*3*15=3645 atom, which is very heavy, and completely unnecessary, since it should just have been 9*9*15 in the most accurate case. Still 1200 atoms or so, but that is much more manageable. I would however suggest first running 5x5x1 (375 atoms) and then 7x7x1 (735 atoms). If these results are similar, that should be accurate enough.
And finally, you are running on a single machine, so yes, these calculations will take time. If you have any chance to run in parallel on multiple nodes, that will speed things up essentially linearly by the number of additional computers you use.
Dear Dr Blom
I appreciate the time you spent to help me.
I precisely follow the instruction and user manual of quantumATK and in the webinars I found that for 2D material I need one repetition. However, my configuration is not 2D and actually it is a bulk configuration. Therefore I should at least set 3 repetitions in C direction. In this example for next simulation I will test 5x5x3 repetitions in Dynamicalmatrix and also set potentials to lower levels of accuracy.
Dear Dr Blom, I had a hard work to install ATK2020 on the HPC server, since it needs GPU, just launch on the a normal windows 10, does not match with remote desktop. My personal 2Core server does not have GPU and other professional accessible HPC server does support batch and ATK is not compatible with its terminal environment. Thus, I installed this version on a workstation.
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