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Non-collinear spin canting setting in VASP DFT code

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Error in TranSIESTA: "The electrode down-folding region is 0 in the device region"

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In LAMMPS, how do I generate low angle grain boundary misorientation that gives me discrete dislocation arrays?

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Optical Property Using (epsilon.x) Quantum Espresso

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Do docking scoring functions become unreliable across different ligand sizes, and what are good ways to correct this

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Calculating HSE06 band structures on Quantum ESPRESSO

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DFT Convergence Test in GPAW - Which energies to consider (absolute or relative)

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Modeling vibronic interaction beyond Born-Oppenheimer

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Documentation for DUSHIN software

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How to merge multiple IRC calculations files?

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answered Dec 4 at 10:32

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How may I obtain delta SCF constraints in CASTEP?

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Quantum Espresso - Obtaining Negative Phonon Frequencies

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answered Dec 2 at 8:16

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Why does Wannier90 often fail to produce good MLWFs for this metallic system, and what parameters should be adjusted?

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