Tadesse Lemma

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Questions related from Tadesse Lemma

How to develop an input file for a composite material in Quantum ESPRESSO (QE)?

Currently, I want to investigate the structural, electronic, and other properties of a composite material, but have trouble in developing the necessary input file for Quantum ESPRESSO (QE). So...

22 May 2024 3,355 3 View

The code qe2boltz.py traceback error occurs during converting quantum espresso input into Boltztrap files?

the image of an error is attached to this questions below.

12 March 2024 4,104 1 View

Where can I get cif file of penta graphene?

please, can any one help me?

30 December 2023 7,675 1 View

Dear all, I am using Castep to calculate energy band gap of BiOBr using Hybrid functional. so how could I solve the following error?

Converged in 17 iterations to a total energy of -693.7962 eV Initialising basis set for model. Reinitialising basis set for current geometry. Continuing from previous run without ground state...

13 February 2023 9,239 1 View