[Wien] problems in generating case.int file for DOS

Madhav Ghimire ghimire.mpg at gmail.com
Tue Sep 25 04:24:41 CEST 2012


Dear Wien users,

I performed one calculations with 40 individual atoms in a unit cell.
The scf converges smoothly in parallel mode.
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
running LAPW2 in parallel mode
calculating QTL's from parallel vectors
0.224u 0.576s 0:01.74 45.4%     0+0k 0+0io 24pf+0w
running LAPW2 in parallel mode
calculating QTL's from parallel vectors
0.252u 0.520s 0:00.85 90.5%     0+0k 0+0io 0pf+0w

Now when I intend to generate case.int by invoking the configure command, I
did not find all the 40 atoms as it should be.
The following information are only shown:

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)


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.
Any help will be greatly appreciated

Thanks in advance

Madhav
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