[Wien] Question again! Pease help!

Ma Chi Chiu martin at yangtze.hku.hk
Wed Jul 2 08:57:55 CEST 2003


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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