<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_1426594111882_15903">Dear Prof. Blaha,</div><div dir="ltr" id="yui_3_16_0_1_1426594111882_22870">Thank you very much for your help.<br></div><div id="yui_3_16_0_1_1426594111882_16216" dir="ltr"><tt id="yui_3_16_0_1_1426594111882_15966" style="" class="">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></tt></div><div id="yui_3_16_0_1_1426594111882_18846" dir="ltr"><br>
</div>
<pre id="yui_3_16_0_1_1426594111882_19579" style="" class="">in cycle 21 ETEST: 25.5233772500000000
CTEST: 3.6470457</pre>
<pre id="yui_3_16_0_1_1426594111882_19578" style="" class=""> LAPW0 END</pre>
<pre id="yui_3_16_0_1_1426594111882_19317" style="" class=""> LAPW1 END</pre>
<pre id="yui_3_16_0_1_1426594111882_19577" style="" class=""> LAPW1 END</pre>
<pre id="yui_3_16_0_1_1426594111882_20136" style="" class=""> LAPW1 END</pre>
<pre style="" class=""> LAPW1 END</pre>
<pre id="yui_3_16_0_1_1426594111882_19958" style="" class=""> LAPW1 END</pre>
<pre id="yui_3_16_0_1_1426594111882_19327" style="" class=""> LAPW1 END</pre>
<pre id="yui_3_16_0_1_1426594111882_19956" style="" class=""> LAPW1 END</pre>
<pre id="yui_3_16_0_1_1426594111882_23160" style="" class=""> LAPW1 END</pre>
<pre id="yui_3_16_0_1_1426594111882_20137" style="" class=""> LAPW1 END</pre>
<pre id="yui_3_16_0_1_1426594111882_19957" style="" class=""> LAPW1 END</pre>
<pre id="yui_3_16_0_1_1426594111882_19326" style="" class="">LAPW2 - FERMI; weighs written</pre>
<pre id="yui_3_16_0_1_1426594111882_19576" style="" class="">L2main - QTL-B Error</pre>
<pre id="yui_3_16_0_1_1426594111882_23453" style="" class="">L2main - QTL-B Error</pre>
<pre id="yui_3_16_0_1_1426594111882_20730" style="" class="">L2main - QTL-B Error</pre>
<pre style="" class="">L2main - QTL-B Error</pre>
<pre id="yui_3_16_0_1_1426594111882_20138" style="" class="">L2main - QTL-B Error</pre>
<pre style="" class="">L2main - QTL-B Error</pre>
<pre style="" class="">L2main - QTL-B Error</pre>
<pre id="yui_3_16_0_1_1426594111882_19575" style="" class="">L2main - QTL-B Error</pre>
<pre id="yui_3_16_0_1_1426594111882_23161" style="" class="">L2main - QTL-B Error</pre>
<pre id="yui_3_16_0_1_1426594111882_19328" style="" class="">L2main - QTL-B Error</pre>
<pre id="yui_3_16_0_1_1426594111882_20139" style="" class="">cp: cannot stat ‘.in.tmp’: No such
file or directory</pre>
<pre id="yui_3_16_0_1_1426594111882_19765" style="" class=""><br style="" class="">
</pre>
<pre id="yui_3_16_0_1_1426594111882_19764" class="" style="margin-bottom: 0.2in">> stop error</pre>
<pre id="yui_3_16_0_1_1426594111882_20335" style="" class="">–--------------------------------------------------------------------
</pre>
<pre id="yui_3_16_0_1_1426594111882_20729" style="" class=""> Summary of lapw2para:</pre>
<pre id="yui_3_16_0_1_1426594111882_19588" style="" class=""> localhost user=1594.23
wallclock=1924.76</pre>
<pre id="yui_3_16_0_1_1426594111882_19757" style="" class="">** LAPW2 crashed!</pre>
<pre id="yui_3_16_0_1_1426594111882_19325" style="" class="">1594.890u 3.771s 3:20.78 796.2% 0+0k
37640+154536io 35pf+0w</pre>
<pre id="yui_3_16_0_1_1426594111882_20140" style="" class="">error: command
/home/mabujafar/WIENROOT/lapw2para lapw2.def failed</pre>
<pre id="yui_3_16_0_1_1426594111882_19574" style="" class=""><br style="" class="">
</pre>
<pre class="" style="margin-bottom: 0.2in">> stop error</pre>
<div id="yui_3_16_0_1_1426594111882_20141" class="" style="margin-bottom: 0in; line-height: 100%">-----------------------------------------------------------------------------------------------</div>
<div id="yui_3_16_0_1_1426594111882_19763" class="" style="margin-bottom: 0in; line-height: 100%"><br style="" class="">
</div>
<div id="yui_3_16_0_1_1426594111882_19572" class="" style="margin-bottom: 0in; line-height: 100%">cat lapw2.error <br></div><div id="yui_3_16_0_1_1426594111882_20345" class="" style="margin-bottom: 0in; line-height: 100%"><br></div>
<div id="yui_3_16_0_1_1426594111882_19324" class="" style="margin-bottom: 0in; line-height: 100%">** testerror: Error
in Parallel LAPW2
</div>
<div id="yui_3_16_0_1_1426594111882_19758" class="" style="margin-bottom: 0in; line-height: 100%">----------------------------------------------------------------------------------------</div>
<div id="yui_3_16_0_1_1426594111882_20336" class="" style="margin-bottom: 0in; line-height: 100%">
cat *scf2
</div>
<div id="yui_3_16_0_1_1426594111882_20142" class="" style="margin-bottom: 0in; line-height: 100%">:NOE : NUMBER OF
ELECTRONS = 797.000
</div>
<div class="" style="margin-bottom: 0in; line-height: 100%">
</div>
<div id="yui_3_16_0_1_1426594111882_20337" class="" style="margin-bottom: 0in; line-height: 100%">:FER : F E R M I -
ENERGY(TETRAH.M.)= 0.4476991237
</div>
<div id="yui_3_16_0_1_1426594111882_20334" class="" style="margin-bottom: 0in; line-height: 100%">:GMA : POTENTIAL
AND CHARGE CUT-OFF 14.00 Ry**.5
</div>
<div id="yui_3_16_0_1_1426594111882_19573" class="" style="margin-bottom: 0in; line-height: 100%"><br style="" class="">
</div>
<div id="yui_3_16_0_1_1426594111882_19323" class="" style="margin-bottom: 0in; line-height: 100%">--------------------------------------------------------------------------------------------</div>
<div dir="ltr" id="yui_3_16_0_1_1426594111882_20147" class="" style="margin-bottom: 0in; line-height: 100%"> In case.scf2_1 , I got:<br></div><div id="yui_3_16_0_1_1426594111882_20148" class="" style="margin-bottom: 0in; line-height: 100%"><br></div>
<div id="yui_3_16_0_1_1426594111882_20146" class="" 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 id="yui_3_16_0_1_1426594111882_20143" class="" style="margin-bottom: 0in; line-height: 100%"> Check for
ghostbands or EIGENVALUES BELOW XX messages</div>
<div id="yui_3_16_0_1_1426594111882_20156" class="" style="margin-bottom: 0in; line-height: 100%"> Adjust your
Energy-parameters for this ATOM and L (or use -in1new switch), check
RMTs !!!</div>
<div id="yui_3_16_0_1_1426594111882_20145" class="" style="margin-bottom: 0in; line-height: 100%"><br style="" class="">
</div>
<div id="yui_3_16_0_1_1426594111882_20144" class="" style="margin-bottom: 0in; line-height: 100%"><br style="" class="">
</div>
<div id="yui_3_16_0_1_1426594111882_20325" class="" 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 id="yui_3_16_0_1_1426594111882_19762" class="" 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 id="yui_3_16_0_1_1426594111882_20517" class="" style="margin-bottom: 0in; line-height: 100%"><br style="" class="">
</div>
<div id="yui_3_16_0_1_1426594111882_20516" class="" style="margin-bottom: 0in; line-height: 100%">------------------------------------------------------------------------------------------------</div>
<div dir="ltr" id="yui_3_16_0_1_1426594111882_20515" class="" style="margin-bottom: 0in; line-height: 100%">In case.scf2_2, I got:</div><div id="yui_3_16_0_1_1426594111882_20728" dir="ltr" class="" style="margin-bottom: 0in; line-height: 100%"><br></div>
<div id="yui_3_16_0_1_1426594111882_20514" class="" 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 id="yui_3_16_0_1_1426594111882_19322" class="" style="margin-bottom: 0in; line-height: 100%"> Check for
ghostbands or EIGENVALUES BELOW XX messages</div>
<div id="yui_3_16_0_1_1426594111882_20333" class="" style="margin-bottom: 0in; line-height: 100%"> Adjust your
Energy-parameters for this ATOM and L (or use -in1new switch), check
RMTs !!!</div>
<div id="yui_3_16_0_1_1426594111882_20326" class="" style="margin-bottom: 0in; line-height: 100%"><br style="" class="">
</div>
<div id="yui_3_16_0_1_1426594111882_20332" class="" style="margin-bottom: 0in; line-height: 100%"><br style="" class="">
</div>
<div id="yui_3_16_0_1_1426594111882_20912" class="" 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 id="yui_3_16_0_1_1426594111882_20327" class="" 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="" 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 style="" class="">
</div>
<div class="" style="margin-bottom: 0in; line-height: 100%"><br style="" class="">
</div>
<div dir="ltr" id="yui_3_16_0_1_1426594111882_20330" class="" style="margin-bottom: 0in; line-height: 100%">In case .scf1 , I got :<br></div><div id="yui_3_16_0_1_1426594111882_20331" class="" style="margin-bottom: 0in; line-height: 100%"><br></div>
<div id="yui_3_16_0_1_1426594111882_20329" class="" style="margin-bottom: 0in; line-height: 100%"> ATOMIC
SPHERE DEPENDENT PARAMETERS FOR ATOM La41
</div>
<div id="yui_3_16_0_1_1426594111882_19321" class="" style="margin-bottom: 0in; line-height: 100%">:e__0041: OVERALL
ENERGY PARAMETER IS 0.4297</div>
<div id="yui_3_16_0_1_1426594111882_19761" class="" style="margin-bottom: 0in; line-height: 100%"> OVERALL
BASIS SET ON ATOM IS LAPW</div>
<div id="yui_3_16_0_1_1426594111882_20328" class="" 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 id="yui_3_16_0_1_1426594111882_20913" class="" style="margin-bottom: 0in; line-height: 100%"> APW+lo</div>
<div class="" style="margin-bottom: 0in; line-height: 100%">:E0_0041: E( 0)=
0.8297</div>
<div class="" style="margin-bottom: 0in; line-height: 100%"> LOCAL
ORBITAL</div>
<div id="yui_3_16_0_1_1426594111882_24611" class="" 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 id="yui_3_16_0_1_1426594111882_23452" class="" style="margin-bottom: 0in; line-height: 100%"> APW+lo</div>
<div id="yui_3_16_0_1_1426594111882_21090" class="" style="margin-bottom: 0in; line-height: 100%">:E1_0041: E( 1)=
0.8297</div>
<div class="" style="margin-bottom: 0in; line-height: 100%"> LOCAL
ORBITAL</div>
<div id="yui_3_16_0_1_1426594111882_23162" class="" 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="" style="margin-bottom: 0in; line-height: 100%"> APW+lo</div>
<div id="yui_3_16_0_1_1426594111882_21091" class="" style="margin-bottom: 0in; line-height: 100%"><br style="" class="">
</div>
<div id="yui_3_16_0_1_1426594111882_19320" class="" style="margin-bottom: 0in; line-height: 100%"><br style="" class="">
</div>
<div class="" style="margin-bottom: 0in; line-height: 100%">-----------------------------------------------------------------------------------------------------------</div>
<div id="yui_3_16_0_1_1426594111882_19759" class="" style="margin-bottom: 0in; line-height: 100%">grep :DIS
17.5STO-2.5LAO-relax-2.scf <br></div><div id="yui_3_16_0_1_1426594111882_21092" class="" style="margin-bottom: 0in; line-height: 100%"><br></div>
<div class="" style="margin-bottom: 0in; line-height: 100%">:DIS : CHARGE
DISTANCE ( 1.0583400 for atom 26 spin 1) 0.8320817
</div>
<div id="yui_3_16_0_1_1426594111882_21093" class="" style="margin-bottom: 0in; line-height: 100%">:DIS : CHARGE
DISTANCE ( 0.9776076 for atom 13 spin 1) 0.7723983
</div>
<div class="" style="margin-bottom: 0in; line-height: 100%">:DIS : CHARGE
DISTANCE ( 0.8704576 for atom 13 spin 1) 0.6923573
</div>
<div id="yui_3_16_0_1_1426594111882_22677" class="" style="margin-bottom: 0in; line-height: 100%">:DIS : CHARGE
DISTANCE ( 0.2875879 for atom 35 spin 1) 0.1813527
</div>
<div id="yui_3_16_0_1_1426594111882_22868" class="" style="margin-bottom: 0in; line-height: 100%">:DIS : CHARGE
DISTANCE (14.7193539 for atom 37 spin 1) 2.0327942
</div>
<div id="yui_3_16_0_1_1426594111882_22678" class="" style="margin-bottom: 0in; line-height: 100%">:DIS : CHARGE
DISTANCE ( 6.9055468 for atom 1 spin 1) 1.9175238
</div>
<div id="yui_3_16_0_1_1426594111882_22679" class="" style="margin-bottom: 0in; line-height: 100%">:DIS : CHARGE
DISTANCE ( 7.1436945 for atom 1 spin 1) 2.1648297
</div>
<div id="yui_3_16_0_1_1426594111882_19319" class="" style="margin-bottom: 0in; line-height: 100%">:DIS : CHARGE
DISTANCE ( 7.1040196 for atom 1 spin 1) 1.4861601
</div>
<div id="yui_3_16_0_1_1426594111882_19318" class="" style="margin-bottom: 0in; line-height: 100%">:DIS : CHARGE
DISTANCE ( 7.1626546 for atom 1 spin 1) 1.3878259
</div>
<div id="yui_3_16_0_1_1426594111882_22867" class="" style="margin-bottom: 0in; line-height: 100%">:DIS : CHARGE
DISTANCE ( 7.2937766 for atom 1 spin 1) 1.5604455
</div>
<div id="yui_3_16_0_1_1426594111882_22864" class="" style="margin-bottom: 0in; line-height: 100%">:DIS : CHARGE
DISTANCE ( 7.3695903 for atom 1 spin 1) 1.6277198
</div>
<div id="yui_3_16_0_1_1426594111882_22680" class="" style="margin-bottom: 0in; line-height: 100%">:DIS : CHARGE
DISTANCE ( 7.4452860 for atom 1 spin 1) 1.7138819
</div>
<div id="yui_3_16_0_1_1426594111882_22676" class="" style="margin-bottom: 0in; line-height: 100%">:DIS : CHARGE
DISTANCE (15.2104067 for atom 37 spin 1) 2.1584848
</div>
<div id="yui_3_16_0_1_1426594111882_19760" class="" style="margin-bottom: 0in; line-height: 100%">:DIS : CHARGE
DISTANCE (15.3089188 for atom 41 spin 1) 2.1840266
</div>
<div id="yui_3_16_0_1_1426594111882_21094" class="" style="margin-bottom: 0in; line-height: 100%">:DIS : CHARGE
DISTANCE (13.6517228 for atom 41 spin 1) 1.9725611
</div>
<tt id="yui_3_16_0_1_1426594111882_16738" style="" class="">
</tt> <div id="yui_3_16_0_1_1426594111882_15842" style="" class=""><br><span style="" class=""></span></div><div dir="ltr" id="yui_3_16_0_1_1426594111882_21095" style="" class=""><span id="yui_3_16_0_1_1426594111882_22863" style="" class="">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 id="yui_3_16_0_1_1426594111882_22496" dir="ltr" style="" class=""><span id="yui_3_16_0_1_1426594111882_22498" style="" class="">With best regards</span></div><div id="yui_3_16_0_1_1426594111882_22497" dir="ltr" style="" class=""><span id="yui_3_16_0_1_1426594111882_22862" style="" class="">Mohammed<br style="" class=""></span></div><br><div class="qtdSeparateBR"><br><br></div><div style="display: block;" id="yui_3_16_0_1_1426594111882_15877" class="yahoo_quoted"><div id="yui_3_16_0_1_1426594111882_15876" style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 14px;"><div id="yui_3_16_0_1_1426594111882_15875" style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 16px;"><div id="yui_3_16_0_1_1426594111882_15891" class="y_msg_container"><br></div> </div> </div> </div></div></body></html>