[Pw_forum] single atom calculations In

[Gabriel Greene]

Dear Espresso users,

I want to obtain the total energy of an indium atom. In has an electronic configuration of [Kr]4d10 5s2 5p1, so the ground state should be a doublet due to the 1 unpaired p electron, and thus calculation of the isolated atom should yield a magnetization of 1 Bohr Magneton.


After converging cutoffs and reducing smearing contribution to 0, I found that using In.pbesol-dn-rrkjus_psl.0.2.2.UPF with the following input file I get a total energy of -144.20595136 Ryd, whereas the value of energy specified in this pseudopot file is -144.1890099935588 Ryd.

If I turn off magnetization (nspin=1), I get -144.18832193 Ryd, which is closer to the value in the pseudopot file, but not realistic in terms of the atomic ground state (it should not be closed shell). My 1st question is why would the calc with no magnetization yield an energy closer to the energy in the pseudopot file, if the ground state for this atom is 1 unpaired electron? Am I misunderstanding something about how to do magnetization in QE?

I found basically the same behaviour at the suggested cutoffs for In.pbesol-dn-rrkjus_psl.0.2.2.UPF (ecutwfc = 48, ecutrho = 190).


If I use In.pbe-d-rrkjus.UPF (convergence has also been checked, magnetization = 1 uB), I get -136.47640747 Ryd, which is ~22 Ryd lower than the value specified in In.pbe-d-rrkjus.UPF (-114.86650168195 Ryd). This is quite a large discrepancy - I am wondering if there is something very wrong in my calculations? Apologies if I am making an obvious mistake somewhere.


My goal is to get the correct ground state total energy for In.pz-n-bhs.UPF, but this file does not specify the total energy, so I am first checking if I can reproduce the correct energies for pseudopots that do specifiy the total energy.


The input and output files for each case are attached, if there is any other information I can send please let me know.


Thank you very much for you help,
Gabriel Greene-Diniz,
Electronics Theory Group,
Tyndall National Institute,
Cork, Ireland.
https://www.tyndall.ie/content/electronics-theory








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