Smearing and charge balance for tungsten with interstitial oxygen in Quantum ESPRESSO

edited title; edited tags

edited Jan 2, 2021 at 18:38

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Smearing and charge balance for Wtungsten with interstitial Ooxygen

What smearing would be ideal for a bcc W with interstitial O atom. I am running 3x3x3 unit cells with one N interstitial. I am having convergence issues in relaxrelax and vc-relaxvc-relax, but not in scfscf. Could this be due to smearing? I have tried mv and cold. For an additional interstitial atom, should we change or consider charge differences? There aren't many examples of interstitial atom studies other than papers which don't mentioned anything in particular about these.

Smearing and charge balance for W with interstitial O

What smearing would be ideal for a bcc W with interstitial O atom. I am running 3x3x3 unit cells with one N interstitial. I am having convergence issues in relax and vc-relax, but not in scf. Could this be due to smearing? I have tried mv and cold. For an additional interstitial atom, should we change or consider charge differences? There aren't many examples of interstitial atom studies other than papers which don't mentioned anything in particular about these.

Smearing and charge balance for tungsten with interstitial oxygen

What smearing would be ideal for a bcc W with interstitial O atom. I am running 3x3x3 unit cells with one N interstitial. I am having convergence issues in relax and vc-relax, but not in scf. Could this be due to smearing? I have tried mv and cold. For an additional interstitial atom, should we change or consider charge differences? There aren't many examples of interstitial atom studies other than papers which don't mentioned anything in particular about these.