Dear all, I am (again...) fighting with the dipole correction. I have a system consisting of Ag and MgO centered in the cell around z=0.5
ATOMIC_POSITIONS (crystal) Ag 0.000000000 0.000000000 0.323271580 Ag 0.000000000 0.500000000 0.385512833 .... Mg -0.000000000 0.000000000 0.721978968 O 0.500000000 0.000000000 0.723372273 O -0.000000000 0.500000000 0.723371161 Mg 0.500000000 0.500000000 0.721975961 Then I apply tefield and dipfield with eamp = 0.00 edir = 3 emaxpos = 0.95 eopreg = 0.10 which means my system has no discontinuity anywhere in the slab and the field is "physical" between 0.95+0.1-1=0.05 and 0.95 of the z direction. The SCF cycle converges but the pot_num=11 never becomes horizontal, rather it has a very small slope. I tried to increase the dipole length to see if that makes a difference but apparently it does not help either. With above input the potential amplitude at scf convergence is Adding external electric field Computed dipole along edir(3) : Elec. dipole 0.4894 Ry au, 1.2440 Debye Ion. dipole 0.4902 Ry au, 1.2460 Debye Dipole 0.2274 Ry au, 0.5779 Debye Dipole field 0.0008 Ry au, Potential amp. -0.0855 Ry Total length 55.5874 bohr Is there a scenario where the dipole correction could fail if the potential is "almost flat" in the vacuum region? If I run the same with VASP I get a small "jump" in the potential making it flat in the vacuum region, so I was wondering why this does not happen (probably different approach in PWSCF)? Input and resulting potential is attached - any help is welcome! Thanks in advance and with best wishes, Chris -- Postdoctoral Researcher Center for Quantum Nanoscience, Institute for Basic Science Ewha Womans University, Seoul, South Korea
scf.in
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