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Questions related from Soumyadeep Ghosh
Hi, How to calculate diffusion coefficient using ab-initio molecular dynamics (AIMD) in Quantum Espresso package? Any help will be highly appreciated.
28 July 2022 1,301 0 View
Core hole effect plays an important role in determining X-ray absorption spectra (XAS) from first principles. Sometimes core hole effect is negligible as compare to spectra where core-hole is...
15 August 2020 6,097 5 View
Dear All, I am a beginner of theoretical XANES calculation in Quantum Espresso (xspectra.x) code. For this I need GIPAW reconstructed pseudopotentials. Is there any step by step...
14 May 2020 3,570 2 View
How can I calculate transfer integrals in Wannier function basis. Wannier interpolated band structure is very well matched with DFT one. I have generated seedname_hr.dat , seedname_tb.dat etc...
01 May 2019 7,083 0 View
How can I plot *.xsf file (contains Wannier functions ) in Xcrysden? I have tried Tools ---> Datagrid ---> Ok , but can't choose isosurface value properly to plot. How can I choose...
08 March 2019 9,393 0 View
Dear All, As I came to know that DMFT is very useful for strongly correlated system. I am new to DMFT , any suggestion for such calculations using any open source package which can be...
22 February 2019 2,921 4 View
Dear Researchers, I am new to XAS calculation by xpectra.x executable of Quantum Espresso distribution. Basic need for this calculation is core-excited gipaw pseudopotentials. As per my...
22 February 2019 2,912 2 View
Using Quantum Espresso ab-initio package I have generated _hr.dat file, which contains information about hopping parameters. Now how can I use this file to generate TB dispersion relations matrix...
11 June 2018 5,916 15 View
