[Wien] Question again! Pease help!

[Kevin Jorissen]

do you have the WIEN2K_03 with 100 atom facilities?  Just an idea ...

Kevin.

----- Original Message -----
From: "Ma Chi Chiu" <martin at yangtze.hku.hk>
To: <wien at zeus.theochem.tuwien.ac.at>
Sent: Wednesday, July 02, 2003 8:57 AM
Subject: [Wien] Question again! Pease help!


> Dear all,
>
> Actually, I am calcuting a polymer with 70 inequivalent atoms in the unit
> cell. I have faced the problem that the calculation stopped in LAPW2.
> Then, I found that LAPW2 should generate 70 .help3X files (from .help31 to
> .help100). However, LAPW2 has just generated 69 .help3X files( from
> .help31 to .help99). Is it the origin of the problem? Why? How to solve
> the problem?
>
> The number of k-points used is just 1 and 10.
>
> Thank you very much
>
> Martin
>
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