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3 votes

How can I maximize both CPU and GPU usage when running OpenACC VASP?

I am not familiar with VASP, but I think, the question points at a misunderstanding of how to obtain optimal performance from a DFT code. A DFT code consists of numerous compute kernels, which can be ...
Gregor Michalicek's user avatar
1 vote

Issue in Converging a FCC Pd crystal on VASP, errors in body text

For this file after much trial and error, all it took was switching my NCORE to a lower number. Switching it down from NCORE= 64 to NCORE = 2 fixed the problem and allowed it to run. I don't ...
Raven's user avatar
  • 71
1 vote

Why does my POSCAR file say I have 4 Pd atoms when I actually have 14 based on my structure from a crystal database?

I figured out how to get all my atoms written (all 14) in VESTA when creating my POSCAR. Which now I know does not solve the problem, and just creates a new one. But in order to list all your atoms ...
Raven's user avatar
  • 71
0 votes

How to choose a proper rotation matrix and apply it to rotate unit cell about Cartesian axis

I have written a code in python for to handle P2 like structure (I need to align 18 O-TM-O bond) to align O-TM-O bond along z axis, still I am not sure how much accurate this code, The code is, ...
Kratos1611's user avatar

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