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3 votes
1 answer
68 views

Finding the melting point of a material using the two phase method

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Terry
4 votes
0 answers
43 views

Is the topological barrier to tetrahex-carbon synthesis solvable with a different precursor?

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Interisti
3 votes
1 answer
61 views

Correct k-point sampling for electrodes and scattering region in TranSiesta nanoribbon transport calculations

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nickpapior
4 votes
1 answer
448 views

How to Calculate Quantum capacitance from DOS(VASP-DFT) of Graphene 4x4 monolayer?

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SK123
6 votes
1 answer
105 views
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Fine Tuning MLIPs

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Tristan Maxson♦
2 votes
1 answer
71 views

Error in Orca TDA calculation with b2plyp

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Tyberius♦
3 votes
0 answers
29 views

Problematic starting point in Transiesta calculation for 1D system

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Laura Caputo
2 votes
0 answers
34 views

Question about PDOS via green function

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AbdulMuhaymin
2 votes
1 answer
111 views

SCDM for bands around Fermi level: VASP-Wannier90

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neowann
1 vote
1 answer
111 views

Phonon bands still have dispersion when using a 1*1*1 "supercell" for frozen phonon calculation

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CommunityBot
2 votes
0 answers
27 views

Cut-off energy convergence for heteroatom doped graphene in BURAI

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Nasrin Kamal
3 votes
0 answers
31 views

PFAS adsorption on graphene

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May
7 votes
1 answer
122 views

Quantum electron transport through perfect interface

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Julian Ong
16 votes
4 answers
529 views

Is there a repository for DFT pre/postprocessing scripts?

wzkchem5 - Zikuan Wang's user avatar
wzkchem5 - Zikuan Wang♦
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