<html><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:14px"><div id="yui_3_16_0_1_1430338168727_5213" dir="ltr">Dear Prof. Laurence,<br></div><div id="yui_3_16_0_1_1430338168727_11640" dir="ltr">Thanks a lot for your nice clarification.Using MSR1a minimizer takes 25 days to finish the minimization for 100 atoms supercell. I added DRIFT as you mentioned at the bottom of the case.inm file and it works fine even computationally is so expensive.I am trying now to use the port minimizer and is working fine with MSR1a in case.inm and even after switching to MSR1 in case.inm for 40 atoms supercell .The job is still running and it seems to me the forces on the atoms are decreasing smoothly.Using NEW1 minimizer for optimizing the 100 atoms with MSR1a in case.inm was starting reasonably but after switching to MSR1 in case.inm it is running badly for ec ,cc and fc convergent.I got confused what to do! <br></div><div id="yui_3_16_0_1_1430338168727_13819" dir="ltr">With best regards</div><div id="yui_3_16_0_1_1430338168727_13818" dir="ltr">Mohammed<br></div><div id="yui_3_16_0_1_1430338168727_12994" dir="ltr"><br></div><div id="yui_3_16_0_1_1430338168727_10488" dir="ltr"><br></div><div id="yui_3_16_0_1_1430338168727_10487" dir="ltr"><br></div><div id="yui_3_16_0_1_1430338168727_4279"><span></span></div> <br><div class="qtdSeparateBR"><br><br></div><div style="display: block;" class="yahoo_quoted"> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 14px;"> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 16px;"> <div dir="ltr"> <font face="Arial" size="2"> On Wednesday, April 29, 2015 8:05 PM, Mohammed Abujafar <mabujafar@yahoo.com> wrote:<br> </font> </div> <br><br> <div class="y_msg_container"><div id="yiv7065041462"><div><div style="color:#000;background-color:#fff;font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:14px;"><div dir="ltr" id="yiv7065041462yui_3_16_0_1_1430328484236_3545">Dear WIEN2k Developers and users,</div><div id="yiv7065041462yui_3_16_0_1_1430328484236_3589" dir="ltr">Hi!</div><div id="yiv7065041462yui_3_16_0_1_1430328484236_3595" dir="ltr">I am using Geometry minimizer via PORT (min_lapw) for doing supercell calculations.I switched to PORT in the file <font color="#9c005c">case.inM.</font>While the job is running ,I checked the <font color="#9c005c">case.inm </font>and I found that <font id="yiv7065041462yui_3_16_0_1_1430328484236_4186" color="#9c005c">MSR1a</font> has been inserted automatically in the file<font color="#9c005c"> case.inm</font>. I have changed it to <font id="yiv7065041462yui_3_16_0_1_1430328484236_4253" color="#9c005c">MSR1</font>.Is that Ok? Is it Ok to use<font color="#9c005c"> PRATT</font> in the<font color="#9c005c"> case.inm</font> for<font color="#9c005c"> PORT </font>minimization method? Thank you very much in advance.</div><div id="yiv7065041462yui_3_16_0_1_1430328484236_4287" dir="ltr">With best regards</div><div id="yiv7065041462yui_3_16_0_1_1430328484236_4288" dir="ltr">Mohammed<br></div><div style="" class="yiv7065041462" id="yiv7065041462yui_3_16_0_1_1430328484236_3595" dir="ltr"> </div></div></div></div><br><br></div> </div> </div> </div></div></body></html>