<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div class=""><div class=""><br class=""></div><div class="">Dear Quantum Espresso friends,</div><div class=""><br class=""></div><div class="">In most of my calculations, I’m dealing with metallic slabs, representing</div><div class="">surfaces, derived from fcc metals, such as (221) or (533).</div><div class=""><br class=""></div><div class="">In these calculations, I’m dealing with structures with symmetry.</div><div class="">The single symmetry element is an inversion center. S_2 is the Schönfließ symbol,</div><div class="">if I recall correctly. </div><div class=""><br class=""></div><div class="">In the output file of pw.x, I encounter the following note:</div><div class=""><br class=""></div><div class=""><snip></div><div class="">...</div><div class=""> Message from routine setup:</div><div class=""> using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead</div></div><div class="">…</div><div class=""></snip></div><div class=""><br class=""></div><div class=""><div class="">The unitcell is defined as:</div><div class=""><br class=""></div><div class=""><snip></div><div class="">...</div><div class=""> celldm(1)= 10.627880 celldm(2)= 0.000000 celldm(3)= 0.000000</div><div class=""> celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000</div><div class=""><br class=""></div><div class=""> crystal axes: (cart. coord. in units of alat)</div><div class=""> a(1) = ( 1.000000 0.000000 0.000000 ) </div><div class=""> a(2) = ( 0.000000 1.500000 0.000000 ) </div><div class=""> a(3) = ( 0.000000 0.000000 4.596194 ) </div></div><div class="">…</div><div class=""></snip></div><div class=""><br class=""></div><div class="">I would like to follow the advice to use the correct ibrav, but I need some help</div><div class="">to determine the correct ibrav. </div><div class=""><br class=""></div><div class="">Can someone help me to determine the correct Ibrav?</div><div class=""><br class=""></div><div class=""><br class=""></div><div class=""><br class=""></div><div class=""><br class=""></div><br class=""><div class="">
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