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Non Self-Consistent Calculation

Elk Users
Robert D. Nielsen
2020-10-12
2020-11-03

  • Robert D. Nielsen

    Robert D. Nielsen - 2020-10-12

    Hello,

    I am curious if there is a way to perform an NSCF calculation in elk similar to the ICHARG=11 tag in VASP.

    Thank you,

    Robert D. Nielsen

     

  • Harry K

    Harry K - 2020-11-03

    Hi Robert,

    After your self-consistent calculation converges, run a new calculation with tasks=1 and maxscl=1. The latter flag restricts the calculation to a single loop, the former restarts from a given charge density. Make sure you have STATE.OUT and EFERMI.OUT in your directory from the tasks=0 calculation for this to work.

    Harry

     

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