<html><head></head><body><div style="color:#000; background-color:#fff; font-family:標楷體, dfkai-sb;font-size:16px"><div id="yiv1186509897"><div id="yui_3_16_0_ym19_1_1509965310512_2719"><div style="color:#000;background-color:#fff;font-family:標楷體, dfkai-sb;font-size:16px;" id="yui_3_16_0_ym19_1_1509965310512_2718"><div id="yiv1186509897yui_3_16_0_ym19_1_1509960266709_13234"><div dir="ltr" id="yui_3_16_0_ym19_1_1509965310512_2895">Dear <span id="yui_3_16_0_ym19_1_1509965310512_2894">Lyudmila Dobysheva</span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1509965310512_2896"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1509965310512_2910">below are my outputs as required by you.</div><div dir="ltr"><br><span id="yui_3_16_0_ym19_1_1509965310512_2894"></span><span></span></div></div><div id="yiv1186509897yui_3_16_0_ym19_1_1509960266709_13240"><span><br clear="none"></span></div><div id="yiv1186509897yui_3_16_0_ym19_1_1509960266709_13242"><span><br clear="none"></span></div><div dir="ltr" id="yiv1186509897yui_3_16_0_ym19_1_1509960266709_13266"><span id="yiv1186509897yui_3_16_0_ym19_1_1509960266709_13300">Original RKMAX was 7.0 with </span><span id="yiv1186509897yui_3_16_0_ym19_1_1509960266709_13267">NMATMAX (NUM) up to 25000 (8000) and the output is:<br clear="none"></span></div><div dir="ltr" id="yiv1186509897yui_3_16_0_ym19_1_1509960266709_13235"><span id="yiv1186509897yui_3_16_0_ym19_1_1509960266709_13239">:RKM : MATRIX SIZE 24995LOs: 10 RKM= 5.68 WEIGHT= 1.00 PGR: <br id="yiv1186509897yui_3_16_0_ym19_1_1509960266709_13238" clear="none"></span></div><div dir="ltr" id="yiv1186509897yui_3_16_0_ym19_1_1509960266709_13320"><span id="yiv1186509897yui_3_16_0_ym19_1_1509960266709_13239"><br clear="none"></span></div><div dir="ltr" id="yiv1186509897yui_3_16_0_ym19_1_1509960266709_13319"><br clear="none"><div id="yui_3_16_0_ym19_1_1509965310512_2804"><span id="yiv1186509897yui_3_16_0_ym19_1_1509960266709_13389"><span id="yiv1186509897yui_3_16_0_ym19_1_1509960266709_13352">Original RKMAX was 7.0 with </span><span id="yiv1186509897yui_3_16_0_ym19_1_1509960266709_13390"></span></span><span id="yiv1186509897yui_3_16_0_ym19_1_1509960266709_13239"><span id="yiv1186509897yui_3_16_0_ym19_1_1509960266709_13353">NMATMAX (NUM) was 19000 (6000) and the output is:</span></span></div><div dir="ltr"><span id="yiv1186509897yui_3_16_0_ym19_1_1509960266709_13239"><span id="yiv1186509897yui_3_16_0_ym19_1_1509960266709_13353">:RKM : MATRIX SIZE 18985LOs: 10 RKM= 5.18 WEIGHT= 1.00 PGR: <br id="yui_3_16_0_ym19_1_1509965310512_2807"></span></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1509965310512_2911"><span id="yiv1186509897yui_3_16_0_ym19_1_1509960266709_13239"><span id="yiv1186509897yui_3_16_0_ym19_1_1509960266709_13353"><br></span></span></div></div><div dir="ltr" id="yiv1186509897yui_3_16_0_ym19_1_1509960266709_13391"><span id="yiv1186509897yui_3_16_0_ym19_1_1509960266709_13239"><span id="yiv1186509897yui_3_16_0_ym19_1_1509960266709_13353"><br clear="none"></span></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1509965310512_2912"><span id="yiv1186509897yui_3_16_0_ym19_1_1509960266709_13239"><span id="yiv1186509897yui_3_16_0_ym19_1_1509960266709_13353"><br clear="none"></span></span></div><div dir="ltr" id="yiv1186509897yui_3_16_0_ym19_1_1509960266709_13339"><span id="yiv1186509897yui_3_16_0_ym19_1_1509960266709_13239"></span></div> <div class="yiv1186509897qtdSeparateBR" id="yui_3_16_0_ym19_1_1509965310512_2913"><br clear="none"><br clear="none"></div><div class="yiv1186509897yqt8936102511" id="yiv1186509897yqt05280"></div></div></div></div><div class=".yiv1186509897yahoo_quoted"> <div style="font-family:標楷體, dfkai-sb;font-size:16px;"> <div style="font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, Sans-Serif;font-size:16px;"> <div dir="ltr"><font size="2" face="Arial"> On Monday, 6 November 2017 12:22 AM, chin Sabsu <chinsabsu@yahoo.in> wrote:<br clear="none"></font></div> <br clear="none"><br clear="none"> <div class="yiv1186509897y_msg_container"><div id="yiv1186509897"><div><div style="color:#000;background-color:#fff;font-family:標楷體, dfkai-sb;font-size:16px;"><div id="yiv1186509897yui_3_16_0_ym19_1_1509907503870_5282">Dear Sir,</div><div id="yiv1186509897yui_3_16_0_ym19_1_1509907503870_5423"><br clear="none"></div><div id="yiv1186509897yui_3_16_0_ym19_1_1509907503870_5424">I am running the O2 molecule (F-cell) on an i5desktop with 8GM memory, Ubuntu 16.04, Wien2k_17.1.</div><div id="yiv1186509897yui_3_16_0_ym19_1_1509907503870_5463"><br clear="none"></div><div dir="ltr" id="yiv1186509897yui_3_16_0_ym19_1_1509907503870_5465">I am getting the error: :WARN : WARNING: RKmax reduced due to NMATMAX<br id="yiv1186509897yui_3_16_0_ym19_1_1509907503870_5448" clear="none"></div><div dir="ltr" id="yiv1186509897yui_3_16_0_ym19_1_1509907503870_5467"><br clear="none"></div><div dir="ltr" id="yiv1186509897yui_3_16_0_ym19_1_1509907503870_5468">After scratching the mailing list I supposed to overcome this issue if I increase NMATMAX and NUM value but it also not helpful.</div><div dir="ltr" id="yiv1186509897yui_3_16_0_ym19_1_1509907503870_5478"><br clear="none"></div><div dir="ltr" id="yiv1186509897yui_3_16_0_ym19_1_1509907503870_5486">My default NMATMAX (NUM) was 19000 (6000) I increased NMATMAX (NUM) up to 25000 (8000) but still getting the same warning.</div><div dir="ltr" id="yiv1186509897yui_3_16_0_ym19_1_1509907503870_5501"><br clear="none"></div><div dir="ltr" id="yiv1186509897yui_3_16_0_ym19_1_1509907503870_5502"><br clear="none"></div><div dir="ltr" id="yiv1186509897yui_3_16_0_ym19_1_1509907503870_5544">Please help me.</div><div dir="ltr" id="yiv1186509897yui_3_16_0_ym19_1_1509907503870_5545"><br clear="none"></div><div dir="ltr" id="yiv1186509897yui_3_16_0_ym19_1_1509907503870_5546">Cell size is 15Ang x 18 Ang with one k-point.</div><div dir="ltr" id="yiv1186509897yui_3_16_0_ym19_1_1509907503870_5554"><br clear="none"></div><div dir="ltr" id="yiv1186509897yui_3_16_0_ym19_1_1509907503870_5548">Thanks in Advance!</div><div dir="ltr" id="yiv1186509897yui_3_16_0_ym19_1_1509907503870_5551"><br clear="none"></div><div dir="ltr" id="yiv1186509897yui_3_16_0_ym19_1_1509907503870_5552">Regards</div><div dir="ltr" id="yiv1186509897yui_3_16_0_ym19_1_1509907503870_5553">Chin<br clear="none"></div></div></div></div><br clear="none"><br clear="none"></div> </div> </div> </div></div></body></html>