<div dir="ltr"><div>Dear Pascal,</div><div><br></div><div>thanks for your prompt reply. The file.20 indicate the case.struct of the system. The folder in which i am doing calculation contains this case.struct file. But after <span style="font-size:13px;font-family:arial,sans-serif">running the command &quot;</span><b style="font-size:13px;font-family:arial,sans-serif">x lapw2 -up -qtl -c&quot; , </b><span style="font-size:13px;font-family:arial,sans-serif">the uplapw2.def file does not contain any information other than the a line as given below....</span></div>
<div><span style="font-size:13px;font-family:arial,sans-serif"><br></span></div><div><span style="font-size:13px;font-family:arial,sans-serif"><br></span></div><div><span style="font-size:13px;font-family:arial,sans-serif">============================</span></div>
<div><span style="font-size:13px;font-family:arial,sans-serif"><br></span></div><div><font face="arial, sans-serif">31,&#39;./Fe2VA75In25_SP_SCF.helpup&#39;, &#39;unknown&#39;,&#39;formatted&#39;,0</font><br></div><div><font face="arial, sans-serif"><br>
</font></div><div><span style="font-family:arial,sans-serif;font-size:13px">================================</span><br></div><div><span style="font-family:arial,sans-serif;font-size:13px"><br></span></div><div><span style="font-family:arial,sans-serif;font-size:13px"><br>
</span></div><div><span style="font-size:13px;font-family:arial,sans-serif"><br></span></div><div><span style="font-size:13px;font-family:arial,sans-serif">the uplaw2.def file before DOS calculations looks as given below....</span></div>
<div><br></div>=============================<div><br></div><div><div> 2,&#39;Fe2VA75In25_SP_SCF.nshup&#39;,    &#39;unknown&#39;,&#39;formatted&#39;,0</div><div> 3,&#39;Fe2VA75In25_SP_SCF.in1c&#39;,   &#39;unknown&#39;,&#39;formatted&#39;,0</div>
<div> 4,&#39;Fe2VA75In25_SP_SCF.inso&#39;,           &#39;unknown&#39;,&#39;formatted&#39;,0</div><div> 5,&#39;Fe2VA75In25_SP_SCF.in2c&#39;,   &#39;old&#39;,    &#39;formatted&#39;,0</div><div> 6,&#39;Fe2VA75In25_SP_SCF.output2up&#39;,&#39;unknown&#39;,&#39;formatted&#39;,0</div>
<div> 7,&#39;Fe2VA75In25_SP_SCF.vorbup&#39;,&#39;unknown&#39;,&#39;formatted&#39;,0</div><div> 8,&#39;Fe2VA75In25_SP_SCF.clmvalup&#39;,&#39;unknown&#39;,&#39;formatted&#39;,0</div><div>10,&#39;./Fe2VA75In25_SP_SCF.vectorup&#39;, &#39;unknown&#39;,&#39;unformatted&#39;,9000</div>
<div>11,&#39;Fe2VA75In25_SP_SCF.weightup&#39;,    &#39;unknown&#39;,&#39;formatted&#39;,0</div><div>13,&#39;Fe2VA75In25_SP_SCF.recprlist&#39;,      &#39;unknown&#39;,&#39;unformatted&#39;,9000</div><div>14,&#39;Fe2VA75In25_SP_SCF.kgen&#39;,        &#39;unknown&#39;,&#39;formatted&#39;,0</div>
<div>15,&#39;Fe2VA75In25_SP_SCF.tmpup&#39;,       &#39;unknown&#39;,&#39;unformatted&#39;,0</div><div>16,&#39;Fe2VA75In25_SP_SCF.qtlup&#39;,       &#39;unknown&#39;,&#39;formatted&#39;,0</div><div>17,&#39;Fe2VA75In25_SP_SCF.weightaverup&#39;,&#39;unknown&#39;,&#39;formatted&#39;,0</div>
<div>18,&#39;Fe2VA75In25_SP_SCF.vspup&#39;,       &#39;old&#39;,    &#39;formatted&#39;,0</div><div>19,&#39;Fe2VA75In25_SP_SCF.vnsup&#39;,       &#39;unknown&#39;,&#39;formatted&#39;,0</div><div>20,&#39;Fe2VA75In25_SP_SCF.struct&#39;,         &#39;old&#39;,    &#39;formatted&#39;,0</div>
<div>21,&#39;Fe2VA75In25_SP_SCF.scf2up&#39;,&#39;unknown&#39;,&#39;formatted&#39;,0</div><div>22,&#39;Fe2VA75In25_SP_SCF.rotlm&#39;,   &#39;unknown&#39;,    &#39;formatted&#39;,0</div><div>23,&#39;Fe2VA75In25_SP_SCF.radwfup&#39;,   &#39;unknown&#39;,    &#39;formatted&#39;,0</div>
<div>26,&#39;Fe2VA75In25_SP_SCF.weighup&#39;,   &#39;unknown&#39;,&#39;unformatted&#39;,0</div><div>27,&#39;Fe2VA75In25_SP_SCF.weighdn&#39;,   &#39;unknown&#39;,&#39;unformatted&#39;,0</div><div>29,&#39;Fe2VA75In25_SP_SCF.energydn&#39;,&#39;unknown&#39;,&#39;formatted&#39;,0</div>
<div>30,&#39;Fe2VA75In25_SP_SCF.energyup&#39;, &#39;unknown&#39;,&#39;formatted&#39;,0</div><div>32,&#39;Fe2VA75In25_SP_SCF.qdmftup&#39;,   &#39;unknown&#39;,    &#39;formatted&#39;,0</div><div>34,&#39;Fe2VA75In25_SP_SCF.oubwinup&#39;,   &#39;unknown&#39;,    &#39;formatted&#39;,0</div>
<div>231,&#39;Fe2VA75In25_SP_SCF.dmftsym&#39;,   &#39;unknown&#39;,    &#39;formatted&#39;,0</div><div><br></div><div>===========================================</div><div><br></div><div>why the content in the uplapw2.def is removed if i run <span style="font-size:13px;font-family:arial,sans-serif">the command &quot;</span><b style="font-size:13px;font-family:arial,sans-serif">x lapw2 -up -qtl -c&quot;.</b></div>
<div><b style="font-size:13px;font-family:arial,sans-serif"><br></b></div><div><font face="arial, sans-serif">thanks you for your earlier suggestion and looking for your response.</font></div><div><br></div>with best Regards,</div>
<div><br><div dir="ltr"><div><div style="font-family:arial;font-size:small">Ch. Venkatesh,</div><div style="font-family:arial;font-size:small">C/o. Prof. V. Srinivas,</div><div style="font-family:arial;font-size:small">Department of Physics </div>
<div style="font-family:arial;font-size:small">IIT chennai</div><div style="font-family:arial;font-size:small">ph: +91445909693</div></div></div>
</div></div>