<html><head></head><body><div style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:16px;"><div style="font-family: Helvetica, Arial, sans-serif; font-size: 16px;"><div>Dear Stefaan Sir</div><div><br></div><div>Below are my updates:</div><div><br></div><div>A. For mesh size</div><div>I got your point and in all different distorted structure (with different inequivalent atoms) I am having the same number of electrons while the number of inequivalent atoms <g class="gr_ gr_167 gr-alert gr_gramm gr_inline_cards gr_run_anim Grammar multiReplace" id="167" data-gr-id="167">are</g> different. NE varies from 154 to 616(1x1x1 cell) to 4928 (2x2x2 cell).</div><div>So I will divide xxx <g class="gr_ gr_203 gr-alert gr_spell gr_inline_cards gr_run_anim ContextualSpelling ins-del multiReplace" id="203" data-gr-id="203">numk</g> by 4 and 32 in 1x1x1 and 2x2x2 supercell structure. Thanks for this excellent recommendation!!!</div><div>For 2x2x2 supercell in <g class="gr_ gr_1811 gr-alert gr_spell gr_inline_cards gr_run_anim ContextualSpelling" id="1811" data-gr-id="1811">phonopy</g> calculations, we need to go for <g class="gr_ gr_1775 gr-alert gr_spell gr_inline_cards gr_disable_anim_appear ContextualSpelling ins-del multiReplace" id="1775" data-gr-id="1775">mpi</g> jobs for certain cases!!<br></div><div><br></div><div>B. Now I have done some tests for my cubic perovskite and below are my observations:</div><div><br></div><div>B1. For <g class="gr_ gr_1681 gr-alert gr_spell gr_inline_cards gr_disable_anim_appear ContextualSpelling" id="1681" data-gr-id="1681">tolf</g> 5 and -fc1 I for FOR003 = ~4 <g class="gr_ gr_528 gr-alert gr_spell gr_inline_cards gr_disable_anim_appear ContextualSpelling ins-del multiReplace" id="528" data-gr-id="528">mRy</g>/<g class="gr_ gr_527 gr-alert gr_spell gr_inline_cards gr_disable_anim_appear ContextualSpelling ins-del multiReplace" id="527" data-gr-id="527">bohr</g> with band gap ~0.1 eV<br></div><div>B2. For <g class="gr_ gr_551 gr-alert gr_spell gr_inline_cards gr_disable_anim_appear ContextualSpelling" id="551" data-gr-id="551">tolf</g> 2 and -<g class="gr_ gr_568 gr-alert gr_spell gr_inline_cards gr_disable_anim_appear ContextualSpelling ins-del multiReplace" id="568" data-gr-id="568">fc</g> 0.1 forces are almost same. and the band gap is still ~0.1ev<br></div><div><br></div><div>B3. Now to reduce the forces less then 0.1mRy/<g class="gr_ gr_1018 gr-alert gr_spell gr_inline_cards gr_disable_anim_appear ContextualSpelling ins-del multiReplace" id="1018" data-gr-id="1018">bohr</g>, I reduced the <g class="gr_ gr_1073 gr-alert gr_spell gr_inline_cards gr_disable_anim_appear ContextualSpelling ins-del multiReplace" id="1073" data-gr-id="1073">tolf</g> to 0.5 and -<g class="gr_ gr_1105 gr-alert gr_spell gr_inline_cards gr_disable_anim_appear ContextualSpelling ins-del multiReplace" id="1105" data-gr-id="1105">fc</g> 0.1 - 0.01. I got forces at the desired <g class="gr_ gr_1656 gr-alert gr_spell gr_inline_cards gr_disable_anim_appear ContextualSpelling ins-del multiReplace" id="1656" data-gr-id="1656">accurecy</g> but the band gap vanished and the system becomes metallic. The experimentally reported band gap is 1.2eV<br></div><div>I used <g class="gr_ gr_1443 gr-alert gr_spell gr_inline_cards gr_disable_anim_appear ContextualSpelling ins-del multiReplace" id="1443" data-gr-id="1443">RKMAX</g> 8, <g class="gr_ gr_1468 gr-alert gr_spell gr_inline_cards gr_disable_anim_appear ContextualSpelling ins-del multiReplace" id="1468" data-gr-id="1468">numk</g> 2000, <g class="gr_ gr_1523 gr-alert gr_spell gr_inline_cards gr_disable_anim_appear ContextualSpelling" id="1523" data-gr-id="1523">vxc</g> 19.</div><div><br></div><div>What is your suggestion for point number B, why I am getting the system metallic?</div><div>Can I use this relaxed structure for Phonopy?</div><div><br></div><div>Kind regards</div><div><br></div><div>Chin S.</div><div><br></div><div> <br></div><div>For t<g class="gr_ gr_656 gr-alert gr_spell gr_inline_cards gr_disable_anim_appear ContextualSpelling ins-del multiReplace" id="656" data-gr-id="656">olf</g><br></div><div><br> </div></div></div></body></html>