<html><head><meta http-equiv="content-type" content="text/html; charset=us-ascii"></head><body style="overflow-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;"><span style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);">Dear Jibiao Li,</span><br style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><br style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><span style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);">We can reproduce the issue you are facing. We also tried fixing the atomic positions and converging only the Fermi energy, but we encountered the same problem.</span><br style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><br style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><span style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);">The primary cause lies in the atomic positions. The vacuum region on the right side of the structure is not sufficiently large. I included the calculation results with the corrected atomic positions in t1.in. Although the calculation has not been fully converged, the results show convergence in the correct direction.</span><br style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><br style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><span style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);">In t1.in, the entire system is moved so that the center of mass of the atoms in the unit cell is located at z = 0. Please note that when using the ESM method, the z-direction of the unit cell spans -Lz/2 < z < Lz/2. Therefore, the thickness of the left vacuum is determined by z(leftmost atom) - (-Lz/2), and the thickness of the right vacuum is Lz/2 - z (rightmost atom).</span><br style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><br style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><span style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);">Best regards,</span><br style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><span style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);">Minoru</span><div><br></div><div><font color="#000000"><span style="caret-color: rgb(0, 0, 0);">====FCP convergence====</span></font></div><div> FCP: Fermi Energy = -0.502192 Ry ( -6.832675 eV)</div><div><div> FCP: Fermi Energy = -0.467608 Ry ( -6.362127 eV)</div><div> FCP: Fermi Energy = -0.440554 Ry ( -5.994036 eV)</div><div> FCP: Fermi Energy = -0.440392 Ry ( -5.991837 eV)</div><div> FCP: Fermi Energy = -0.437752 Ry ( -5.955921 eV)</div><div> FCP: Fermi Energy = -0.433060 Ry ( -5.892082 eV)</div><div> FCP: Fermi Energy = -0.431740 Ry ( -5.874118 eV)</div><div> FCP: Fermi Energy = -0.429679 Ry ( -5.846083 eV)</div><div> FCP: Fermi Energy = -0.429506 Ry ( -5.843728 eV)</div><div> FCP: Fermi Energy = -0.430560 Ry ( -5.858067 eV)</div><div><div> ~~~~skip~~~~</div><div></div><div style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><div> FCP: Fermi Energy = -0.430740 Ry ( -5.860521 eV)</div><div> FCP: Fermi Energy = -0.430992 Ry ( -5.863939 eV)</div><div> FCP: Fermi Energy = -0.432891 Ry ( -5.889781 eV)</div><div> FCP: Fermi Energy = -0.434299 Ry ( -5.908933 eV)</div><div> FCP: Fermi Energy = -0.435456 Ry ( -5.924675 eV)</div><div><br></div></div><div style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);"><font color="#000000"><span style="caret-color: rgb(255, 255, 255);">====Force convergence====</span></font></div><div><div> Gradient error = 5.6E-01 Ry/Bohr</div><div> Gradient error = 6.9E-01 Ry/Bohr</div><div> Gradient error = 2.1E-01 Ry/Bohr</div><div> Gradient error = 1.6E-01 Ry/Bohr</div><div> Gradient error = 8.8E-02 Ry/Bohr</div><div> Gradient error = 2.3E-01 Ry/Bohr</div><div> Gradient error = 2.7E-02 Ry/Bohr</div><div> Gradient error = 2.2E-02 Ry/Bohr</div><div> Gradient error = 2.2E-02 Ry/Bohr</div><div> Gradient error = 2.8E-02 Ry/Bohr</div></div><div> ~~~~skip~~~~</div><div><div> Gradient error = 7.1E-03 Ry/Bohr</div><div> Gradient error = 4.9E-03 Ry/Bohr</div><div> Gradient error = 5.1E-03 Ry/Bohr</div><div> Gradient error = 6.7E-03 Ry/Bohr</div><div> Gradient error = 6.2E-03 Ry/Bohr</div></div><div><br></div></div><div></div></div></body></html>