Dear QE Users I am trying to calculate the conductance using the PWCOND tool of quantum espresso software. The calculation is done in the presence of SOC in semimetal-ferromagnet heterostructure system.
Using pwcond i have found the following error: %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine init cond (1): for numerical reasons the 1st Layer of a cell should be aligned with Z=0 plane %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Looking forward for your response. regards Mayuri Mayuri Bora INSPIRE Fellow Advanced Functional Material Laboratory Tezpur University Napaam http://www.tezu.ernet.in/afml/ * * * D I S C L A I M E R * * * This e-mail may contain privileged information and is intended solely for the individual named. If you are not the named addressee you should not disseminate, distribute or copy this e-mail. Please notify the sender immediately by e-mail if you have received this e-mail in error and destroy it from your system. Though considerable effort has been made to deliver error free e-mail messages but it can not be guaranteed to be secure or error-free as information could be intercepted, corrupted, lost, destroyed, delayed, or may contain viruses. The recipient must verify the integrity of this e-mail message. _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users