In Quantum ESPRESSO turning lraman to true in the ph.x input is not possible if the material is made to converge using smearing. Is there any way to circumvent this, as my material isn't a metallic a system, and increasing the ecutwfc , ecutrho or k-pioints doesnt help ?

  • 2
    $\begingroup$ Can you converge the calculation by first converging the calculation using smearing, and then using the resulting wavefunction as an initial guess of a calculation that does not use smearing? $\endgroup$
    – wzkchem5
    Sep 6, 2021 at 19:17
  • $\begingroup$ @wzkchem5 I tried like you said by setting startingwfc='file' but it still gave me a "charge is wrong" error. $\endgroup$ Sep 7, 2021 at 18:27
  • $\begingroup$ Hi Ashique, have you had any luck with this since asking the question? Any updates? $\endgroup$ Jan 14, 2022 at 1:42
  • $\begingroup$ @NikeDattani Nope! I don't know if it's an inherent limitation to DFT, but currently, I don't believe it's possible to do the above given using Quantum espresso. $\endgroup$ Jan 14, 2022 at 4:00
  • $\begingroup$ How did this go? Have you found an answer now? It would be nice to get this out of the unanswered queue since it's been there for more than 12 months now! Please update us! Is the answer simply "no it can't be done using Quantum ESPRESSO?" $\endgroup$ Sep 7, 2022 at 13:48


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