Hi folks I am trying to perform some finite field calculations on a moderate-sized cell (~1000 Ang^3), using PW example 10 as a guide.
When doing a zero field calculation (all efield_cart zero) the total energy converges happily to whatever level I want (e.g. conv_thr=1.d-9). However, the "Electronic Dipole on Cartesian axes" does not converge. For all three axes I get numbers ranging approximately +/- 15, which charge apparently randomly through this range as the iterations proceed. The behaviour is essentially unchanged if I put the field on, with say efield_cart(3)=0.001. I think this is not what should happen. Anyone have any ideas/experience with fixing this? (FWIW, this is a TM oxide with PBE+U, QE 6.6.) Ciao Terry _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
