<div style='font-family:Arial; color:#000000; font-size:10px;'><font size="2">Well, I expected your struct file would be missing. But if it is not the case, then I do not know. Sorry...</font><br><br><div>venkatesh chandragiri <venkyphysicsiitm@gmail.com> wrote:<blockquote type="cite" cite="<CACS+pXMOZo5-2PH2nPK8Amc0VoYfteJ6-PCUOkt=hSftN1uSDA@mail.gmail.com>"><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 "</span><b style="font-size:13px;font-family:arial,sans-serif">x lapw2 -up -qtl -c" , </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,'./Fe2VA75In25_SP_SCF.helpup', 'unknown','formatted',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,'Fe2VA75In25_SP_SCF.nshup', 'unknown','formatted',0</div><div> 3,'Fe2VA75In25_SP_SCF.in1c', 'unknown','formatted',0</div>
<div> 4,'Fe2VA75In25_SP_SCF.inso', 'unknown','formatted',0</div><div> 5,'Fe2VA75In25_SP_SCF.in2c', 'old', 'formatted',0</div><div> 6,'Fe2VA75In25_SP_SCF.output2up','unknown','formatted',0</div>
<div> 7,'Fe2VA75In25_SP_SCF.vorbup','unknown','formatted',0</div><div> 8,'Fe2VA75In25_SP_SCF.clmvalup','unknown','formatted',0</div><div>10,'./Fe2VA75In25_SP_SCF.vectorup', 'unknown','unformatted',9000</div>
<div>11,'Fe2VA75In25_SP_SCF.weightup', 'unknown','formatted',0</div><div>13,'Fe2VA75In25_SP_SCF.recprlist', 'unknown','unformatted',9000</div><div>14,'Fe2VA75In25_SP_SCF.kgen', 'unknown','formatted',0</div>
<div>15,'Fe2VA75In25_SP_SCF.tmpup', 'unknown','unformatted',0</div><div>16,'Fe2VA75In25_SP_SCF.qtlup', 'unknown','formatted',0</div><div>17,'Fe2VA75In25_SP_SCF.weightaverup','unknown','formatted',0</div>
<div>18,'Fe2VA75In25_SP_SCF.vspup', 'old', 'formatted',0</div><div>19,'Fe2VA75In25_SP_SCF.vnsup', 'unknown','formatted',0</div><div>20,'Fe2VA75In25_SP_SCF.struct', 'old', 'formatted',0</div>
<div>21,'Fe2VA75In25_SP_SCF.scf2up','unknown','formatted',0</div><div>22,'Fe2VA75In25_SP_SCF.rotlm', 'unknown', 'formatted',0</div><div>23,'Fe2VA75In25_SP_SCF.radwfup', 'unknown', 'formatted',0</div>
<div>26,'Fe2VA75In25_SP_SCF.weighup', 'unknown','unformatted',0</div><div>27,'Fe2VA75In25_SP_SCF.weighdn', 'unknown','unformatted',0</div><div>29,'Fe2VA75In25_SP_SCF.energydn','unknown','formatted',0</div>
<div>30,'Fe2VA75In25_SP_SCF.energyup', 'unknown','formatted',0</div><div>32,'Fe2VA75In25_SP_SCF.qdmftup', 'unknown', 'formatted',0</div><div>34,'Fe2VA75In25_SP_SCF.oubwinup', 'unknown', 'formatted',0</div>
<div>231,'Fe2VA75In25_SP_SCF.dmftsym', 'unknown', 'formatted',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 "</span><b style="font-size:13px;font-family:arial,sans-serif">x lapw2 -up -qtl -c".</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>
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