22 June 2022 1 3K Report

Hello everyone, while doing phonon calculation in quantum espresso i'm getting error in q2r.x i.e. q not allowed. Kindly suggest me how to resolve it?

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How to oslve "Warning: The calculation did not converge to the requested tolerance!" in optimizaation using quantum atk?

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How to solve "= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = RANK 0 PID 115518 RUNNING AT compute19 = KILLED BY SIGNAL: 9 (Killed)" ?

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Can anyone suggest me any online class or workshop or any resources for automatic paramtetrization on DFTB in MATERIAL STUDIO?

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Can anyone tell me how to generate slate koster files for Bi2MoO6 in materials tudio DFTB?

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How to generate slater-koster files for bi2MoO6 with O , C and Cu?

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Elastic property calculation in QE?

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What is the transformation matrix for converting hexagonal graphene into tetragonal lattice?

Hi, I want to model a heterojunction using orthorhombic Bi2MoO6 slab and graphene. Since the lattice symmetry is different for both I need to make them same crystal symmetry. Therefore , I need to...

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