Sawan KUMAR Das

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Questions related from Sawan KUMAR Das

Can we consider optimised Transnational vectors for bost calculation in SIESTA ?????

When we interact any 2D sheet with small molecule (eg. H2O, O2 ), Transnational vectors of whole system changes after optimisation. So can we consider for post calculation like PDOS plot, charge...

09 March 2020 3,154 2 View

How can we analyse magnetic property from SIESTA output file ?

What is significance of following parameters in *.out file after SIESTA run ???? (Free)E+ p_basis*V_orbitals = -6655.206619 (Free)Eharris+ p_basis*V_orbitals = -6655.206622 spin...

05 December 2019 7,588 1 View