Hello, I have a question about slabs. I am using QE 7.4.1 (developer edition) for a slab along the z-axis. The bulk unit cell c-vector is (0,0,4.17) Å. The system has a noncolinear spin configuration. When I add a 5Å vacuum the calculation converges without any negative rho. However, as I increase the vacuum thickness the calculation still converges but negative rho develops. I thought that having more vacuum is better, but I am seeing the opposite, e.g for vacuum=12Å I have: negative rho (up, down): 1.218E-05 2.046E-02 at the end of the calculation.
Also, I have lower energy for vacuum=5Å than for vacuum=10,12,14,16,18,20 Å Many Thanks, Marios Georgiou School of Physics and Astronomy University of Leeds
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