<html><body><div style="color:#000; background-color:#fff; font-family:verdana, helvetica, sans-serif;font-size:16px"><div id="yui_3_16_0_1_1422983425624_3526"><span></span></div><div></div><div id="yui_3_16_0_1_1422983425624_3527"> Dear Sergi,</div><div id="yiv9660101514yui_3_16_0_1_1422964391797_8061" dir="ltr" class="" style=""><br class="" style=""></div><div id="yiv9660101514yui_3_16_0_1_1422964391797_8061" dir="ltr" class="" style="">First of all I have to say that I am not expert on your subject. Nevertheless I have realised some discrepancies in your input file against to my knowledge.</div><div id="yiv9660101514yui_3_16_0_1_1422964391797_8061" dir="ltr" class="" style=""><br class="" style=""></div><div id="yiv9660101514yui_3_16_0_1_1422964391797_8061" dir="ltr" class="" style="">If you use tot_magnetization then starting_magnetization is becoming a useless parameter. </div><div id="yiv9660101514yui_3_16_0_1_1422964391797_8061" dir="ltr" class="" style=""><br class="" style=""></div><div id="yiv9660101514yui_3_16_0_1_1422964391797_8061" dir="ltr" class="" style="">I draw your input in XCrySDen and the fcc(111) lattice is not constructed in a right way, it seems to me. Using ASE's small piece of python code:</div><div id="yiv9660101514yui_3_16_0_1_1422964391797_8061" dir="ltr" class="" style=""><br class="" style=""></div><div id="yiv9660101514yui_3_16_0_1_1422964391797_8061" dir="ltr" class="" style="">from ase.lattice.surface import fcc111</div><div id="yiv9660101514yui_3_16_0_1_1422964391797_8061" dir="ltr" class="" style="">from ase.visualize import view</div><div id="yiv9660101514yui_3_16_0_1_1422964391797_8061" dir="ltr" class="" style="">slab=fcc111(symbol='Au',size=[4,4,4],a=4.08,vacuum=10.0, orthogonal=False)</div><div id="yiv9660101514yui_3_16_0_1_1422964391797_8061" dir="ltr" class="" style="">view (slab)</div><div id="yiv9660101514yui_3_16_0_1_1422964391797_8061" dir="ltr" class="" style=""><br class="" style=""></div><div id="yiv9660101514yui_3_16_0_1_1422964391797_8061" dir="ltr" class="" style="">please follow the instruction for further knowledge:</div><div id="yiv9660101514yui_3_16_0_1_1422964391797_8061" dir="ltr" class="" style=""><a rel="nofollow" target="_blank" href="https://wiki.fysik.dtu.dk/ase/ase/surface.html#ase.lattice.surface.fcc111" id="yiv9660101514yui_3_16_0_1_1422964391797_8136" style="color: rgb(25, 106, 212);" class="">https://wiki.fysik.dtu.dk/ase/ase/surface.html#ase.lattice.surface.fcc111</a><br class="" style=""></div><div class="" style=""></div><div id="yiv9660101514yui_3_16_0_1_1422964391797_8062" class="" style=""> </div><div id="yiv9660101514yui_3_16_0_1_1422964391797_8062" dir="ltr" class="" style="">I think you have to use k points instead K_POINTS gamma; something like: </div><div id="yiv9660101514yui_3_16_0_1_1422964391797_8062" dir="ltr" class="" style="">K_POINTS automatic</div><div id="yiv9660101514yui_3_16_0_1_1422964391797_8062" dir="ltr" class="" style="">4 4 1 1 1 0 (I guessed the numbers need to be converged)</div><div id="yiv9660101514yui_3_16_0_1_1422964391797_8062" dir="ltr" class="" style=""><br class="" style=""></div><div id="yiv9660101514yui_3_16_0_1_1422964391797_8062" dir="ltr" class="" style="">ecutwfc=25 may be small...did you converge it?</div><div id="yiv9660101514yui_3_16_0_1_1422964391797_8062" dir="ltr" class="" style=""><br class="" style=""></div><div id="yiv9660101514yui_3_16_0_1_1422964391797_8062" dir="ltr" class="" style="">did you tested other XC functionals? and did you tried pslibrary? or GBRV potentials?</div><div id="yiv9660101514yui_3_16_0_1_1422964391797_8062" dir="ltr" class="" style=""><a rel="nofollow" target="_blank" href="http://qe-forge.org/gf/project/pslibrary/" id="yiv9660101514yui_3_16_0_1_1422964391797_8333" style="color: rgb(25, 106, 212);" class="">http://qe-forge.org/gf/project/pslibrary/</a><br class="" style=""></div><div id="yiv9660101514yui_3_16_0_1_1422964391797_8062" dir="ltr" class="" style=""><a rel="nofollow" target="_blank" href="http://www.physics.rutgers.edu/gbrv/" id="yiv9660101514yui_3_16_0_1_1422964391797_8312" style="color: rgb(25, 106, 212);" class="">http://www.physics.rutgers.edu/gbrv/</a><br class="" style=""></div><div id="yiv9660101514yui_3_16_0_1_1422964391797_8062" dir="ltr" class="" style=""><br class="" style=""></div><div id="yiv9660101514yui_3_16_0_1_1422964391797_8062" dir="ltr" class="" style="">As a last opinion...the layer thickness and vacuum level have to be converged and the rest of top 2 or 3 layers has to be frozen to seem as a bulk atoms.</div><div id="yiv9660101514yui_3_16_0_1_1422964391797_8062" dir="ltr" class="" style=""><br class="" style=""></div><div id="yiv9660101514yui_3_16_0_1_1422964391797_8062" dir="ltr" class="" style="">may be you already know all of them...just in case I wrote this e-mail.</div><div id="yiv9660101514yui_3_16_0_1_1422964391797_8062" dir="ltr" class="" style=""><br class="" style=""></div><div id="yiv9660101514yui_3_16_0_1_1422964391797_8062" dir="ltr" class="" style="">I hope it helps,</div><div id="yiv9660101514yui_3_16_0_1_1422964391797_8062" dir="ltr" class="" style=""><br class="" style=""></div><div id="yiv9660101514yui_3_16_0_1_1422964391797_8062" dir="ltr" class="" style=""> Mutlu.</div><div class="signature" id="yui_3_16_0_1_1422983425624_3591"><div id="yui_3_16_0_1_1422983425624_3590"><b>____________________</b></div><div id="yui_3_16_0_1_1422983425624_3590" dir="ltr">Mutlu COLAKOGULLARI</div><div id="yui_3_16_0_1_1422983425624_3590" dir="ltr">Trakya University</div><div id="yui_3_16_0_1_1422983425624_3590" dir="ltr">Faculty of Sciences</div><div id="yui_3_16_0_1_1422983425624_3590" dir="ltr">Department of Physics</div><div id="yui_3_16_0_1_1422983425624_3590" dir="ltr">22030 Merkez/Edirne-TURKIYE</div></div></div></body></html>