Hi Yuvan Bhateja: I am a new QE user too, but this tutorial video helped me with a similar problem (Dipole moment correction in a supercell). Links are attached:
Part 1: https://www.youtube.com/watch?v=QzmX5P_lNXY Part 2: https://www.youtube.com/watch?v=ES4kAK4jLfQ I hope this helps you. Regards El sáb., 29 ago. 2020 a las 11:02, Yuvam Bhateja (<yuvam...@gmail.com>) escribió: > Can someone please take a look at this? > > I'll be highly glad. > > Regards > Yuvam Bhateja > > ---------- Forwarded message --------- > From: Yuvam Bhateja <yuvam...@gmail.com> > Date: Fri, 28 Aug 2020, 1:04 pm > Subject: [QE-user] Need of a dipole correction for a surface calculation > To: Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org> > > > Hello everyone, > > I am new in the DFT and QE community and still learning. > I want to know if I need a dipole correction for my heterostructure. > > I have a graphene sheet layered over my Cr2O3 unit cell with 10A of vacuum > on top. > I am aware that usually dipole correction is needed for slab calculation > where there should be vacuum on both sides of the slab and if the potential > isn't flat. > > But my system has vacuum only on one side and the bottom layer is fixed to > replicate bulk structure. > Can I use dipole correction in my system? and what should be the value for > parameters like emaxpos, edir and eopreg? > > I am attaching my input file. > > Please can someone help me over this? > > Regards > Yuvam Bhateja > Bachelor of Technology > E&Tc > IIEST Shibpur > India > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users
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