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2 votes
1 answer
25 views

Non-collinear spin canting setting in VASP DFT code

3 votes
1 answer
227 views

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

1 vote
0 answers
6 views

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

1 vote
1 answer
109 views

How to get the PDB for atzB?

3 votes
0 answers
22 views

Optical Property Using (epsilon.x) Quantum Espresso

5 votes
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24 views

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

23 votes
3 answers
17k views

Calculating HSE06 band structures on Quantum ESPRESSO

4 votes
0 answers
29 views

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

18 votes
1 answer
327 views

Modeling vibronic interaction beyond Born-Oppenheimer

7 votes
2 answers
293 views

Documentation for DUSHIN software

4 votes
1 answer
93 views

How to merge multiple IRC calculations files?

3 votes
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35 views

How may I obtain delta SCF constraints in CASTEP?

5 votes
1 answer
782 views

Quantum Espresso - Obtaining Negative Phonon Frequencies

3 votes
0 answers
45 views

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

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