Dear Wien users,<br><br>I performed one calculations with 40 individual atoms in a unit cell.<br>The scf converges smoothly in parallel mode.<br>After saving the calculations, when I intend to generate the DOS cases by invoking x lapw2 -qtl -up -p and x lapw2 -qtl -dn -p, I got the following<br>
running LAPW2 in parallel mode<br>calculating QTL's from parallel vectors<br>0.224u 0.576s 0:01.74 45.4% 0+0k 0+0io 24pf+0w<br>running LAPW2 in parallel mode<br>calculating QTL's from parallel vectors<br>0.252u 0.520s 0:00.85 90.5% 0+0k 0+0io 0pf+0w<br>
<br>Now when I intend to generate <a href="http://case.int">case.int</a> by invoking the configure command, I did not find all the 40 atoms as it should be.<br>The following information are only shown:<br><pre>You can specify:
total (for plotting 'Total DOS')
N (to select atom N)
tot,s,p,d,... (to select a set of PDOS for previously selected atom N)
</pre><br>For one of my case with 16 individual and 68 total atoms in a unit cell, I can successfully get the DOS and band structure plot. But in the present calculation, I could not do so. Can anybody explain what the reason can be? How can I configure for DOS calculation.<br>
Any help will be greatly appreciated<br><br>Thanks in advance<br><br>Madhav<br><br>