<html><body><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="yui_3_16_0_1_1426594111882_47834">Dear Prof. Blaha,</div><div id="yui_3_16_0_1_1426594111882_49202" dir="ltr">I have done the calculations for the two bulk structures successfully without any problem.This is the first time I am doing the calculations for the large supercell.What I have done is doing the initialization first and do what is mentioned in the wien2k interface :</div><div id="yui_3_16_0_1_1426594111882_52385" dir="ltr"><br></div><div id="yui_3_16_0_1_1426594111882_51559" dir="ltr"><font id="yui_3_16_0_1_1426594111882_53337" color="#9c005c">This will select "MSR1a" in case.inm and optimize
positions and charge density simultaneously in one (long) scf-run</font>.</div><div id="yui_3_16_0_1_1426594111882_52499" dir="ltr"><br>
</div><form style="" class="" action="/exec/min.pl" method="POST">
</form><div style="" class=""><form style="" class="" action="/exec/min.pl" method="POST">
</form>
</div>
<div id="yui_3_16_0_1_1426594111882_48937" dir="ltr">
At the same time I clicked on the <br></div><div id="yui_3_16_0_1_1426594111882_54703" dir="ltr"> <input style="" class="" name="p1" checked="checked" type="CHECKBOX">parallel and <br style="" class="">
<input style="" class="" name="min" checked="checked" type="CHECKBOX">optimize positions (MSR1a) </div><div id="yui_3_16_0_1_1426594111882_54704" dir="ltr"><br></div><div id="yui_3_16_0_1_1426594111882_53885" dir="ltr">Then I clicked on the <br></div><div id="yui_3_16_0_1_1426594111882_54707" dir="ltr"><br><input style="" class="" name="conv_ec" type="checkbox"> Energy:
<input id="yui_3_16_0_1_1426594111882_54705" style="" class="" name="convval_ec" size="8" value="0.0001">Ry
<input style="" class="" name="conv_fc" checked="checked" type="checkbox"> Force:
<input style="" class="" name="convval_fc" size="8" value="1">mRy/au
<input style="" class="" name="conv_cc" checked="checked" type="checkbox"> Charge:
<input style="" class="" name="convval_cc" size="8" value="0.001">e<br><br>After that I ran the scf cyle <br><br>I will try to use a small model as you said and hoping that it will work.<br><br><br></div><form style="" class="" action="/exec/min.pl" method="POST">
</form><div style="" class=""><form style="" class="" action="/exec/min.pl" method="POST">
</form>
</div><div id="yui_3_16_0_1_1426594111882_58639">Thank you very much for your clarification.</div><div><br></div><div dir="ltr">With best regards</div><div dir="ltr">Mohammed<br></div><div style="" class="" id="yui_3_16_0_1_1426594111882_47834"><span style="" class=""><br style="" class=""></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 Tuesday, March 17, 2015 2:47 PM, Mohammed Abujafar <mabujafar@yahoo.com> wrote:<br> </font> </div> <br><br> <div class="y_msg_container"><div id="yiv6508976504"><div><div style="color:#000;background-color:#fff;font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:14px;"><div id="yiv6508976504yui_3_16_0_1_1426594111882_15903">Dear Prof. Blaha,</div><div dir="ltr" id="yiv6508976504yui_3_16_0_1_1426594111882_22870">Thank you very much for your help.<br clear="none"></div><div dir="ltr" id="yiv6508976504yui_3_16_0_1_1426594111882_16216"><tt class="yiv6508976504" id="yiv6508976504yui_3_16_0_1_1426594111882_15966" style="">I have run the scf without spin polarized, so I don't have case.scf2up. I have run the scf again by reducing the radii of La to 2.2 and Sr to 2.2 too, but unfortunately ,after 21 cycles lapw2 is crashed again ,instead of five cycles last time.Below is the whole information about my case:<br clear="none"></tt></div><div dir="ltr" id="yiv6508976504yui_3_16_0_1_1426594111882_18846"><br clear="none">
</div>
<pre class="yiv6508976504" id="yiv6508976504yui_3_16_0_1_1426594111882_19579" style="">in cycle 21 ETEST: 25.5233772500000000
CTEST: 3.6470457</pre>
<pre class="yiv6508976504" id="yiv6508976504yui_3_16_0_1_1426594111882_19578" style=""> LAPW0 END</pre>
<pre class="yiv6508976504" id="yiv6508976504yui_3_16_0_1_1426594111882_19317" style=""> LAPW1 END</pre>
<pre class="yiv6508976504" id="yiv6508976504yui_3_16_0_1_1426594111882_19577" style=""> LAPW1 END</pre>
<pre class="yiv6508976504" id="yiv6508976504yui_3_16_0_1_1426594111882_20136" style=""> LAPW1 END</pre>
<pre class="yiv6508976504" style=""> LAPW1 END</pre>
<pre class="yiv6508976504" id="yiv6508976504yui_3_16_0_1_1426594111882_19958" style=""> LAPW1 END</pre>
<pre class="yiv6508976504" id="yiv6508976504yui_3_16_0_1_1426594111882_19327" style=""> LAPW1 END</pre>
<pre class="yiv6508976504" id="yiv6508976504yui_3_16_0_1_1426594111882_19956" style=""> LAPW1 END</pre>
<pre class="yiv6508976504" id="yiv6508976504yui_3_16_0_1_1426594111882_23160" style=""> LAPW1 END</pre>
<pre class="yiv6508976504" id="yiv6508976504yui_3_16_0_1_1426594111882_20137" style=""> LAPW1 END</pre>
<pre class="yiv6508976504" id="yiv6508976504yui_3_16_0_1_1426594111882_19957" style=""> LAPW1 END</pre>
<pre class="yiv6508976504" id="yiv6508976504yui_3_16_0_1_1426594111882_19326" style="">LAPW2 - FERMI; weighs written</pre>
<pre class="yiv6508976504" id="yiv6508976504yui_3_16_0_1_1426594111882_19576" style="">L2main - QTL-B Error</pre>
<pre class="yiv6508976504" id="yiv6508976504yui_3_16_0_1_1426594111882_23453" style="">L2main - QTL-B Error</pre>
<pre class="yiv6508976504" id="yiv6508976504yui_3_16_0_1_1426594111882_20730" style="">L2main - QTL-B Error</pre>
<pre class="yiv6508976504" style="">L2main - QTL-B Error</pre>
<pre class="yiv6508976504" id="yiv6508976504yui_3_16_0_1_1426594111882_20138" style="">L2main - QTL-B Error</pre>
<pre class="yiv6508976504" style="">L2main - QTL-B Error</pre>
<pre class="yiv6508976504" style="">L2main - QTL-B Error</pre>
<pre class="yiv6508976504" id="yiv6508976504yui_3_16_0_1_1426594111882_19575" style="">L2main - QTL-B Error</pre>
<pre class="yiv6508976504" id="yiv6508976504yui_3_16_0_1_1426594111882_23161" style="">L2main - QTL-B Error</pre>
<pre class="yiv6508976504" id="yiv6508976504yui_3_16_0_1_1426594111882_19328" style="">L2main - QTL-B Error</pre>
<pre class="yiv6508976504" id="yiv6508976504yui_3_16_0_1_1426594111882_20139" style="">cp: cannot stat ‘.in.tmp’: No such
file or directory</pre>
<pre class="yiv6508976504" id="yiv6508976504yui_3_16_0_1_1426594111882_19765" style=""><br class="yiv6508976504" style="" clear="none">
</pre>
<pre class="yiv6508976504" id="yiv6508976504yui_3_16_0_1_1426594111882_19764" style="margin-bottom:0.2in;">> stop error</pre>
<pre class="yiv6508976504" id="yiv6508976504yui_3_16_0_1_1426594111882_20335" style="">–--------------------------------------------------------------------
</pre>
<pre class="yiv6508976504" id="yiv6508976504yui_3_16_0_1_1426594111882_20729" style=""> Summary of lapw2para:</pre>
<pre class="yiv6508976504" id="yiv6508976504yui_3_16_0_1_1426594111882_19588" style=""> localhost user=1594.23
wallclock=1924.76</pre>
<pre class="yiv6508976504" id="yiv6508976504yui_3_16_0_1_1426594111882_19757" style="">** LAPW2 crashed!</pre>
<pre class="yiv6508976504" id="yiv6508976504yui_3_16_0_1_1426594111882_19325" style="">1594.890u 3.771s 3:20.78 796.2% 0+0k
37640+154536io 35pf+0w</pre>
<pre class="yiv6508976504" id="yiv6508976504yui_3_16_0_1_1426594111882_20140" style="">error: command
/home/mabujafar/WIENROOT/lapw2para lapw2.def failed</pre>
<pre class="yiv6508976504" id="yiv6508976504yui_3_16_0_1_1426594111882_19574" style=""><br class="yiv6508976504" style="" clear="none">
</pre>
<pre class="yiv6508976504" style="margin-bottom:0.2in;">> stop error</pre>
<div class="yiv6508976504" id="yiv6508976504yui_3_16_0_1_1426594111882_20141" style="margin-bottom:0in;line-height:100%;">-----------------------------------------------------------------------------------------------</div>
<div class="yiv6508976504" id="yiv6508976504yui_3_16_0_1_1426594111882_19763" style="margin-bottom:0in;line-height:100%;"><br class="yiv6508976504" style="" clear="none">
</div>
<div class="yiv6508976504" id="yiv6508976504yui_3_16_0_1_1426594111882_19572" style="margin-bottom:0in;line-height:100%;">cat lapw2.error <br clear="none"></div><div class="yiv6508976504" id="yiv6508976504yui_3_16_0_1_1426594111882_20345" style="margin-bottom:0in;line-height:100%;"><br clear="none"></div>
<div class="yiv6508976504" id="yiv6508976504yui_3_16_0_1_1426594111882_19324" style="margin-bottom:0in;line-height:100%;">** testerror: Error
in Parallel LAPW2
</div>
<div class="yiv6508976504" id="yiv6508976504yui_3_16_0_1_1426594111882_19758" style="margin-bottom:0in;line-height:100%;">----------------------------------------------------------------------------------------</div>
<div class="yiv6508976504" id="yiv6508976504yui_3_16_0_1_1426594111882_20336" style="margin-bottom:0in;line-height:100%;">
cat *scf2
</div>
<div class="yiv6508976504" id="yiv6508976504yui_3_16_0_1_1426594111882_20142" style="margin-bottom:0in;line-height:100%;">:NOE : NUMBER OF
ELECTRONS = 797.000
</div>
<div class="yiv6508976504" style="margin-bottom:0in;line-height:100%;">
</div>
<div class="yiv6508976504" id="yiv6508976504yui_3_16_0_1_1426594111882_20337" style="margin-bottom:0in;line-height:100%;">:FER : F E R M I -
ENERGY(TETRAH.M.)= 0.4476991237
</div>
<div class="yiv6508976504" id="yiv6508976504yui_3_16_0_1_1426594111882_20334" style="margin-bottom:0in;line-height:100%;">:GMA : POTENTIAL
AND CHARGE CUT-OFF 14.00 Ry**.5
</div>
<div class="yiv6508976504" id="yiv6508976504yui_3_16_0_1_1426594111882_19573" style="margin-bottom:0in;line-height:100%;"><br class="yiv6508976504" style="" clear="none">
</div>
<div class="yiv6508976504" id="yiv6508976504yui_3_16_0_1_1426594111882_19323" style="margin-bottom:0in;line-height:100%;">--------------------------------------------------------------------------------------------</div>
<div class="yiv6508976504" dir="ltr" id="yiv6508976504yui_3_16_0_1_1426594111882_20147" style="margin-bottom:0in;line-height:100%;"> In case.scf2_1 , I got:<br clear="none"></div><div class="yiv6508976504" id="yiv6508976504yui_3_16_0_1_1426594111882_20148" style="margin-bottom:0in;line-height:100%;"><br clear="none"></div>
<div class="yiv6508976504" id="yiv6508976504yui_3_16_0_1_1426594111882_20146" style="margin-bottom:0in;line-height:100%;"> QTL-B VALUE .EQ.
39.71670 in Band of energy -0.37641 ATOM= 41 L= 3</div>
<div class="yiv6508976504" id="yiv6508976504yui_3_16_0_1_1426594111882_20143" style="margin-bottom:0in;line-height:100%;"> Check for
ghostbands or EIGENVALUES BELOW XX messages</div>
<div class="yiv6508976504" id="yiv6508976504yui_3_16_0_1_1426594111882_20156" style="margin-bottom:0in;line-height:100%;"> Adjust your
Energy-parameters for this ATOM and L (or use -in1new switch), check
RMTs !!!</div>
<div class="yiv6508976504" id="yiv6508976504yui_3_16_0_1_1426594111882_20145" style="margin-bottom:0in;line-height:100%;"><br class="yiv6508976504" style="" clear="none">
</div>
<div class="yiv6508976504" id="yiv6508976504yui_3_16_0_1_1426594111882_20144" style="margin-bottom:0in;line-height:100%;"><br class="yiv6508976504" style="" clear="none">
</div>
<div class="yiv6508976504" id="yiv6508976504yui_3_16_0_1_1426594111882_20325" style="margin-bottom:0in;line-height:100%;">:WARN : QTL-B value
eq. 39.72 in Band of energy -0.37641 ATOM= 41 L= 3</div>
<div class="yiv6508976504" id="yiv6508976504yui_3_16_0_1_1426594111882_19762" style="margin-bottom:0in;line-height:100%;">:WARN : You should
change the E-parameter for this atom and L-value in case.in1 (or try
the -in1new switch)</div>
<div class="yiv6508976504" id="yiv6508976504yui_3_16_0_1_1426594111882_20517" style="margin-bottom:0in;line-height:100%;"><br class="yiv6508976504" style="" clear="none">
</div>
<div class="yiv6508976504" id="yiv6508976504yui_3_16_0_1_1426594111882_20516" style="margin-bottom:0in;line-height:100%;">------------------------------------------------------------------------------------------------</div>
<div class="yiv6508976504" dir="ltr" id="yiv6508976504yui_3_16_0_1_1426594111882_20515" style="margin-bottom:0in;line-height:100%;">In case.scf2_2, I got:</div><div class="yiv6508976504" dir="ltr" id="yiv6508976504yui_3_16_0_1_1426594111882_20728" style="margin-bottom:0in;line-height:100%;"><br clear="none"></div>
<div class="yiv6508976504" id="yiv6508976504yui_3_16_0_1_1426594111882_20514" style="margin-bottom:0in;line-height:100%;"> QTL-B VALUE .EQ.
38.54996 in Band of energy -0.36494 ATOM= 41 L= 3</div>
<div class="yiv6508976504" id="yiv6508976504yui_3_16_0_1_1426594111882_19322" style="margin-bottom:0in;line-height:100%;"> Check for
ghostbands or EIGENVALUES BELOW XX messages</div>
<div class="yiv6508976504" id="yiv6508976504yui_3_16_0_1_1426594111882_20333" style="margin-bottom:0in;line-height:100%;"> Adjust your
Energy-parameters for this ATOM and L (or use -in1new switch), check
RMTs !!!</div>
<div class="yiv6508976504" id="yiv6508976504yui_3_16_0_1_1426594111882_20326" style="margin-bottom:0in;line-height:100%;"><br class="yiv6508976504" style="" clear="none">
</div>
<div class="yiv6508976504" id="yiv6508976504yui_3_16_0_1_1426594111882_20332" style="margin-bottom:0in;line-height:100%;"><br class="yiv6508976504" style="" clear="none">
</div>
<div class="yiv6508976504" id="yiv6508976504yui_3_16_0_1_1426594111882_20912" style="margin-bottom:0in;line-height:100%;">:WARN : QTL-B value
eq. 38.55 in Band of energy -0.36494 ATOM= 41 L= 3</div>
<div class="yiv6508976504" id="yiv6508976504yui_3_16_0_1_1426594111882_20327" style="margin-bottom:0in;line-height:100%;">:WARN : You should
change the E-parameter for this atom and L-value in case.in1 (or try
the -in1new switch)</div>
<div class="yiv6508976504" style="margin-bottom:0in;border-top:none;border-bottom:1px solid #000000;border-left:none;border-right:none;padding-top:0in;padding-bottom:0.03in;padding-left:0in;padding-right:0in;line-height:100%;">
<br class="yiv6508976504" style="" clear="none">
</div>
<div class="yiv6508976504" style="margin-bottom:0in;line-height:100%;"><br class="yiv6508976504" style="" clear="none">
</div>
<div class="yiv6508976504" dir="ltr" id="yiv6508976504yui_3_16_0_1_1426594111882_20330" style="margin-bottom:0in;line-height:100%;">In case .scf1 , I got :<br clear="none"></div><div class="yiv6508976504" id="yiv6508976504yui_3_16_0_1_1426594111882_20331" style="margin-bottom:0in;line-height:100%;"><br clear="none"></div>
<div class="yiv6508976504" id="yiv6508976504yui_3_16_0_1_1426594111882_20329" style="margin-bottom:0in;line-height:100%;"> ATOMIC
SPHERE DEPENDENT PARAMETERS FOR ATOM La41
</div>
<div class="yiv6508976504" id="yiv6508976504yui_3_16_0_1_1426594111882_19321" style="margin-bottom:0in;line-height:100%;">:e__0041: OVERALL
ENERGY PARAMETER IS 0.4297</div>
<div class="yiv6508976504" id="yiv6508976504yui_3_16_0_1_1426594111882_19761" style="margin-bottom:0in;line-height:100%;"> OVERALL
BASIS SET ON ATOM IS LAPW</div>
<div class="yiv6508976504" id="yiv6508976504yui_3_16_0_1_1426594111882_20328" style="margin-bottom:0in;line-height:100%;">:E0_0041: E( 0)=
-2.9787 E(BOTTOM)= -3.950 E(TOP)= -2.008 4 5 189</div>
<div class="yiv6508976504" id="yiv6508976504yui_3_16_0_1_1426594111882_20913" style="margin-bottom:0in;line-height:100%;"> APW+lo</div>
<div class="yiv6508976504" style="margin-bottom:0in;line-height:100%;">:E0_0041: E( 0)=
0.8297</div>
<div class="yiv6508976504" style="margin-bottom:0in;line-height:100%;"> LOCAL
ORBITAL</div>
<div class="yiv6508976504" id="yiv6508976504yui_3_16_0_1_1426594111882_24611" style="margin-bottom:0in;line-height:100%;">:E1_0041: E( 1)=
-1.5238 E(BOTTOM)= -2.845 E(TOP)= -0.203 3 4 231</div>
<div class="yiv6508976504" id="yiv6508976504yui_3_16_0_1_1426594111882_23452" style="margin-bottom:0in;line-height:100%;"> APW+lo</div>
<div class="yiv6508976504" id="yiv6508976504yui_3_16_0_1_1426594111882_21090" style="margin-bottom:0in;line-height:100%;">:E1_0041: E( 1)=
0.8297</div>
<div class="yiv6508976504" style="margin-bottom:0in;line-height:100%;"> LOCAL
ORBITAL</div>
<div class="yiv6508976504" id="yiv6508976504yui_3_16_0_1_1426594111882_23162" style="margin-bottom:0in;line-height:100%;">:E2_0041: E( 2)=
0.4297 E(BOTTOM)= -1.019 E(TOP)= -200.000 2 -1 196</div>
<div class="yiv6508976504" style="margin-bottom:0in;line-height:100%;"> APW+lo</div>
<div class="yiv6508976504" id="yiv6508976504yui_3_16_0_1_1426594111882_21091" style="margin-bottom:0in;line-height:100%;"><br class="yiv6508976504" style="" clear="none">
</div>
<div class="yiv6508976504" id="yiv6508976504yui_3_16_0_1_1426594111882_19320" style="margin-bottom:0in;line-height:100%;"><br class="yiv6508976504" style="" clear="none">
</div>
<div class="yiv6508976504" style="margin-bottom:0in;line-height:100%;">-----------------------------------------------------------------------------------------------------------</div>
<div class="yiv6508976504" id="yiv6508976504yui_3_16_0_1_1426594111882_19759" style="margin-bottom:0in;line-height:100%;">grep :DIS
17.5STO-2.5LAO-relax-2.scf <br clear="none"></div><div class="yiv6508976504" id="yiv6508976504yui_3_16_0_1_1426594111882_21092" style="margin-bottom:0in;line-height:100%;"><br clear="none"></div>
<div class="yiv6508976504" style="margin-bottom:0in;line-height:100%;">:DIS : CHARGE
DISTANCE ( 1.0583400 for atom 26 spin 1) 0.8320817
</div>
<div class="yiv6508976504" id="yiv6508976504yui_3_16_0_1_1426594111882_21093" style="margin-bottom:0in;line-height:100%;">:DIS : CHARGE
DISTANCE ( 0.9776076 for atom 13 spin 1) 0.7723983
</div>
<div class="yiv6508976504" style="margin-bottom:0in;line-height:100%;">:DIS : CHARGE
DISTANCE ( 0.8704576 for atom 13 spin 1) 0.6923573
</div>
<div class="yiv6508976504" id="yiv6508976504yui_3_16_0_1_1426594111882_22677" style="margin-bottom:0in;line-height:100%;">:DIS : CHARGE
DISTANCE ( 0.2875879 for atom 35 spin 1) 0.1813527
</div>
<div class="yiv6508976504" id="yiv6508976504yui_3_16_0_1_1426594111882_22868" style="margin-bottom:0in;line-height:100%;">:DIS : CHARGE
DISTANCE (14.7193539 for atom 37 spin 1) 2.0327942
</div>
<div class="yiv6508976504" id="yiv6508976504yui_3_16_0_1_1426594111882_22678" style="margin-bottom:0in;line-height:100%;">:DIS : CHARGE
DISTANCE ( 6.9055468 for atom 1 spin 1) 1.9175238
</div>
<div class="yiv6508976504" id="yiv6508976504yui_3_16_0_1_1426594111882_22679" style="margin-bottom:0in;line-height:100%;">:DIS : CHARGE
DISTANCE ( 7.1436945 for atom 1 spin 1) 2.1648297
</div>
<div class="yiv6508976504" id="yiv6508976504yui_3_16_0_1_1426594111882_19319" style="margin-bottom:0in;line-height:100%;">:DIS : CHARGE
DISTANCE ( 7.1040196 for atom 1 spin 1) 1.4861601
</div>
<div class="yiv6508976504" id="yiv6508976504yui_3_16_0_1_1426594111882_19318" style="margin-bottom:0in;line-height:100%;">:DIS : CHARGE
DISTANCE ( 7.1626546 for atom 1 spin 1) 1.3878259
</div>
<div class="yiv6508976504" id="yiv6508976504yui_3_16_0_1_1426594111882_22867" style="margin-bottom:0in;line-height:100%;">:DIS : CHARGE
DISTANCE ( 7.2937766 for atom 1 spin 1) 1.5604455
</div>
<div class="yiv6508976504" id="yiv6508976504yui_3_16_0_1_1426594111882_22864" style="margin-bottom:0in;line-height:100%;">:DIS : CHARGE
DISTANCE ( 7.3695903 for atom 1 spin 1) 1.6277198
</div>
<div class="yiv6508976504" id="yiv6508976504yui_3_16_0_1_1426594111882_22680" style="margin-bottom:0in;line-height:100%;">:DIS : CHARGE
DISTANCE ( 7.4452860 for atom 1 spin 1) 1.7138819
</div>
<div class="yiv6508976504" id="yiv6508976504yui_3_16_0_1_1426594111882_22676" style="margin-bottom:0in;line-height:100%;">:DIS : CHARGE
DISTANCE (15.2104067 for atom 37 spin 1) 2.1584848
</div>
<div class="yiv6508976504" id="yiv6508976504yui_3_16_0_1_1426594111882_19760" style="margin-bottom:0in;line-height:100%;">:DIS : CHARGE
DISTANCE (15.3089188 for atom 41 spin 1) 2.1840266
</div>
<div class="yiv6508976504" id="yiv6508976504yui_3_16_0_1_1426594111882_21094" style="margin-bottom:0in;line-height:100%;">:DIS : CHARGE
DISTANCE (13.6517228 for atom 41 spin 1) 1.9725611
</div>
<tt class="yiv6508976504" id="yiv6508976504yui_3_16_0_1_1426594111882_16738" style="">
</tt> <div class="yiv6508976504" id="yiv6508976504yui_3_16_0_1_1426594111882_15842" style=""><br clear="none"><span class="yiv6508976504" style=""></span></div><div class="yiv6508976504" dir="ltr" id="yiv6508976504yui_3_16_0_1_1426594111882_21095" style=""><span class="yiv6508976504" id="yiv6508976504yui_3_16_0_1_1426594111882_22863" style="">My group here asked me to do the electronic structure calculations for this interface.Before doing that I have to relax the atoms by optimizing the atomic positions.Thank you very much in advance.</span></div><div class="yiv6508976504yqt3219872587" id="yiv6508976504yqtfd33231"><div class="yiv6508976504" dir="ltr" id="yiv6508976504yui_3_16_0_1_1426594111882_22496" style=""><span class="yiv6508976504" id="yiv6508976504yui_3_16_0_1_1426594111882_22498" style="">With best regards</span></div><div class="yiv6508976504" dir="ltr" id="yiv6508976504yui_3_16_0_1_1426594111882_22497" style=""><span class="yiv6508976504" id="yiv6508976504yui_3_16_0_1_1426594111882_22862" style="">Mohammed<br class="yiv6508976504" style="" clear="none"></span></div><br clear="none"><div class="yiv6508976504qtdSeparateBR"><br clear="none"><br clear="none"></div><div class="yiv6508976504yahoo_quoted" id="yiv6508976504yui_3_16_0_1_1426594111882_15877" style="display:block;"><div id="yiv6508976504yui_3_16_0_1_1426594111882_15876" style="font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:14px;"><div id="yiv6508976504yui_3_16_0_1_1426594111882_15875" style="font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:16px;"><div class="yiv6508976504y_msg_container" id="yiv6508976504yui_3_16_0_1_1426594111882_15891"><br clear="none"></div> </div> </div> </div></div></div></div></div><br><br></div> </div> </div> </div></div></body></html>