<html><head></head><body><div style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:16px;"><div></div> <span><div><div>Dear Peter Sir,<br clear="none"><div><div><div><br clear="none"><span><span>I followed your advice and tried to run O_atom in the orthorhombic large box (27, 28, 29 Bohr) with the same rmt 1.1 that I used for O2_mol with GGA and TETRA.</span></span><br clear="none"></div><br clear="none"></div><div>In addition to the queries mentioned at the end of this email, I am mentioning main concern about what I did following your advice:<br clear="none"><br clear="none"></div></div></div><div><br clear="none"><div>As the Oxygen atom by default has rmt 1.8. So for rmt 1.75 and 1.8 (rmt of Oxygen in the bulk material), I do not have any problem but with rmt 1.1 for O_atom have the issue in 4th scf cycle.<br clear="none"><div><div><br clear="none"><div><br clear="none"><div><div>structure, in1 and error message is mentioned below:<br clear="none"><div><div><br clear="none"><span> 'SELECT' - no energy limits found for atom 1 L= 0 <br clear="none"></span><div><span> 'SELECT' - E-bottom -200.00000 E-top -0.33130<br clear="none"></span><span></span><div><br clear="none"><div>Then I put Ef in *.in1 -0.5 or what I get in *.scf1up but the error still persists.<br clear="none"><div><br clear="none"><div><br clear="none"><div>My struct file is:<br clear="none"><div><span>Title <br clear="none">F LATTICE,NONEQUIV.ATOMS: 1 <br clear="none">MODE OF CALC=RELA unit=bohr <br clear="none"> 27.000000 28.00000 29.000000 90.000000 90.000000 90.000000 <br clear="none">ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000<br clear="none"> MULT= 1 ISPLIT= 8<br clear="none">O NPT= 781 R0=0.00010000 RMT= 1.10000 Z: 8.000 <br clear="none">LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br clear="none"> 0.0000000 1.0000000 0.0000000<br clear="none"> 0.0000000 0.0000000 1.0000000<br clear="none"> 48 NUMBER OF SYMMETRY OPERATIONS<br clear="none"></span><span></span><div><br clear="none"><div>=====*.in1 is==============<br clear="none"><div><br clear="none"><div><span>WFFIL EF=.03617602353333299878 (WFFIL, WFPRI, ENFIL, SUPWF) <br clear="none"> 5.50 10 4 ELPA pxq hm (R-MT*K-MAX,MAX L IN WF,V-NMT,lib,gridshape,hm/lm)<br clear="none"> 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)<br clear="none"> 0 0.30 0.0000 CONT 1<br clear="none"> 0 -1.45 0.0010 CONT 1<br clear="none"> 1 0.30 0.0000 CONT 1<br clear="none">K-VECTORS FROM UNIT:4 -9.0 1.5 17 emin / de (emax=Ef+de) / nband<br clear="none"></span><span></span><div><br clear="none"><div><br clear="none"><div><br clear="none"><div><div>I tried to run scf with changing <g class="gr_ gr_167 gr-alert gr_spell gr_inline_cards gr_run_anim ContextualSpelling ins-del" id="167" data-gr-id="167">Ef</g> in <a shape="rect" href="http://case.in" rel="nofollow" target="_blank">case.in</a> as suggested in FAQ, from *.scf1up but it was also not helpful.<br clear="none"><div><br clear="none">Below files may help you to diagonise the issue:<br clear="none"></div></div><div><br clear="none"><br clear="none"></div></div></div></div></div></div></div></div></div><div><div>=======*.scfiup=======================<br clear="none"><div><br clear="none"><span>:LMAX-WF: 10 Non-Spherical LMAX: 4<br clear="none"><br clear="none"> ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O <br clear="none">:e__0001: OVERALL ENERGY PARAMETER IS -0.1638<br clear="none"> OVERALL BASIS SET ON ATOM IS LAPW<br clear="none">:E0_0001: E( 0)= 0.2362<br clear="none"> APW+lo<br clear="none"><br clear="none"></span><div>================*scf2up======================<br clear="none"><div><div><div><div><div><br clear="none"><span>:GAP (global) : 0.0 Ry = 0.0 eV (metal)<br clear="none">:GAP (this spin): 0.0 Ry = 0.0 eV (metal)<br clear="none"> Bandranges (emin - emax) and occupancy:<br clear="none">:BAN00001: 1 -0.185903 -0.185903 1.00000000<br clear="none">:BAN00002: 2 -0.078358 -0.078358 1.00000000<br clear="none">:BAN00003: 3 0.032829 0.032829 1.00000000<br clear="none">:BAN00004: 4 0.033166 0.033166 0.00000000<br clear="none">:BAN00005: 5 0.033256 0.033256 0.00000000<br clear="none">:BAN00006: 6 0.051651 0.051651 0.00000000<br clear="none">:BAN00007: 7 0.054297 0.054297 0.00000000<br clear="none">:BAN00008: 8 0.054327 0.054327 0.00000000<br clear="none"> Energy to separate low and high <span class="ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-gr_ ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-gr_51 ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-gr-alert ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-gr_spell ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-gr_inline_cards ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-gr_run_anim ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-ContextualSpelling ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-ins-del ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-multiReplace" id="ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-51"> <g class="gr_ gr_194 gr-alert gr_gramm gr_inline_cards gr_run_anim Style multiReplace" id="194" data-gr-id="194"><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">energystates</g></g></span><g class="gr_ gr_194 gr-alert gr_gramm gr_inline_cards gr_disable_anim_appear Style multiReplace" id="194" data-gr-id="194"><g class="gr_ gr_203 gr-alert gr_spell gr_inline_cards gr_disable_anim_appear ContextualSpelling ins-del multiReplace" id="203" data-gr-id="203"></g> :</g> -999.00000<br clear="none"><br clear="none"><br clear="none">:NOE : NUMBER OF ELECTRONS = 6.000<br clear="none"><br clear="none"><span class="ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-gr_ ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-gr_48 ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-gr-alert ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-gr_gramm ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-gr_inline_cards ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-gr_run_anim ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-Style ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-replaceWithoutSep" id="ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-48"> :</span><span class="ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-gr_ ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-gr_49 ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-gr-alert ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-gr_gramm ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-gr_inline_cards ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-gr_run_anim ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-Style ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-multiReplace" id="ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-49"><span class="ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-gr_ ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-gr_48 ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-gr-alert ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-gr_gramm ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-gr_inline_cards ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-gr_disable_anim_appear ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-Style ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-replaceWithoutSep" id="ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-48"> <g class="gr_ gr_196 gr-alert gr_gramm gr_inline_cards gr_run_anim Style multiReplace" id="196" data-gr-id="196">FER</g></span><g class="gr_ gr_196 gr-alert gr_gramm gr_inline_cards gr_disable_anim_appear Style multiReplace" id="196" data-gr-id="196"> :</g></span> F E R M I - ENERGY(TETRAH.M.)= 0.0328305353<br clear="none"><span class="ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-gr_ ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-gr_50 ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-gr-alert ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-gr_gramm ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-gr_inline_cards ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-gr_run_anim ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-Style ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-replaceWithoutSep" id="ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-50">:</span><span class="ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-gr_ ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-gr_52 ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-gr-alert ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-gr_gramm ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-gr_inline_cards ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-gr_run_anim ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-Style ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-multiReplace" id="ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-52"><span class="ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-gr_ ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-gr_50 ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-gr-alert ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-gr_gramm ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-gr_inline_cards ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-gr_disable_anim_appear ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-Style ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-replaceWithoutSep" id="ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-50"> <g class="gr_ gr_197 gr-alert gr_gramm gr_inline_cards gr_run_anim Style multiReplace" id="197" data-gr-id="197">GMA</g></span><g class="gr_ gr_197 gr-alert gr_gramm gr_inline_cards gr_disable_anim_appear Style multiReplace" id="197" data-gr-id="197"> :</g></span> POTENTIAL AND CHARGE CUT-OFF 20.00 Ry**.5<br clear="none"><br clear="none"><br clear="none"><br clear="none"><br clear="none">:POS001: ATOM -1 X,Y,Z = 0.00000 0.00000 0.00000 MULT= 1 ZZ= 8.000 O <br clear="none"><br clear="none"> LMMAX 10<br clear="none"> LM= 0 0 2 0 2 2 4 0 4 2 4 4 6 0 6 2 6 4 6 6<br clear="none"><br clear="none">:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 0.2364 (RMT= 1.1000 )<br clear="none">:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ <br clear="none">:QTL001: 0.2349 0.0014 0.0000 0.0000 0.0000 0.0000 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000<br clear="none"> Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low<br clear="none">:EPL001: 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000 0.0000 10.0000<br clear="none"> Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi <br clear="none">:EPH001: 0.2349 -0.1646 0.0014 0.0328 0.0000 10.0000 0.0000 10.0000<br clear="none"><br clear="none"> VXX VYY VZZ UP TO R<br clear="none">:VZZ001: -0.02002 0.04574 -0.02571 1.100<br clear="none"><br clear="none">:CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 3.000000<br clear="none"><br clear="none">:SUM : SUM OF EIGENVALUES = -0.231432841<br clear="none"><br clear="none"></span><br clear="none"></div></div><br clear="none"></div></div></div></div></div></div><div><div>Sir, as you suggested that take rmt of O_atom and O2_mol same and then also keep this rmt in bulk system also.<br clear="none"><div><br clear="none"><div>Sir, how it would be possible with O rmt 1.1 in case of the bulk and its binary constituents?<br clear="none"><div><br clear="none"><div><div>If my system is ABO3 which is composed of AO+BO2.<br clear="none"><div><br clear="none"><div>In case of pristine bulk system A<span class="ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-gr_ ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-gr_368 ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-gr-alert ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-gr_gramm ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-gr_inline_cards ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-gr_run_anim ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-Style ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-replaceWithoutSep" id="ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-368"> <g class="gr_ gr_207 gr-alert gr_gramm gr_inline_cards gr_run_anim Style replaceWithoutSep" id="207" data-gr-id="207"><g class="gr_ gr_208 gr-alert gr_gramm gr_inline_cards gr_run_anim Style multiReplace" id="208" data-gr-id="208">,</g>B</g></span> and O has rmt of 2.5, 1.98 and 1.75 (as reported in the literature).<br clear="none"><div><br clear="none"><div> In these binary cases, AO the rmt of both elements is 2.5. So how it is possible to keep rmt of O 1.1. yes, we can reduce rmt of A but how much? As suggested. the difference between rmt of largest and smallest sphere should not be more than 30%. So If we add 30% of 1.1. in 1.1 to set rmt of A then it comes 1.43. If I set rmt of A 1.43 in bulk system (ABO3) then it does not work because rmt of B will make the issue. and for bulk A and B we need to keep the same rmt as we fix in bulk system having rmt of O 1.1.<br clear="none"><div><br clear="none"><div>Again rmt of B and O in BO2 is 2.07 and 1.78. It again seems problematic if I set rmt of O at 1.1.<br clear="none"><br clear="none"> </div></div></div></div></div></div></div><div>So the question arises: How to keep consistency in rmt of ABO3, AB, BO2, O2, O, A, B?<br clear="none"><div><br clear="none"><div>If I take rmt of O_atom as ~1.75 then I can set <span class="ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-gr_ ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-gr_3132 ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-gr-alert ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-gr_spell ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-gr_inline_cards ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-gr_run_anim ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-ContextualSpelling ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-ins-del ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-multiReplace" id="ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-3132">consistent</span> rmt in all case except in O2_mol.<br clear="none"><div><br clear="none"><div><span class="ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-gr_ ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-gr_3175 ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-gr-alert ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-gr_spell ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-gr_inline_cards ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-gr_run_anim ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-ContextualSpelling ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-ins-del ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-multiReplace" id="ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-3175">Could</span> you please <span class="ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-gr_ ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-gr_3200 ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-gr-alert ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-gr_gramm ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-gr_inline_cards ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-gr_run_anim ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-Grammar ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-multiReplace" id="ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-3200">make</span> any comment, <span class="ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-gr_ ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-gr_3201 ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-gr-alert ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-gr_gramm ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-gr_inline_cards ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-gr_run_anim ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-Punctuation ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-only-ins ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-replaceWithoutSep" id="ydpf19e31d0yiv6406871960ydp992d158am_-5842251727454240613gmail-3201">please</span>?<br clear="none"><div><br clear="none"><br clear="none"></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div><br clear="none"><div><div><div><div><div><div><div><div><div><div><div><div><div>With kind regards<br clear="none"><div><br clear="none">Chin S.<br clear="none"></div></div></div></div></div></div></div></div></div></div></div></div><div><br clear="none"><br clear="none"></div></div></div><br clear="none"></span><div><br></div></div></body></html>