[Wien] number of k-points

Daniel Meljanac dmeljan at irb.hr
Tue Sep 22 14:19:28 CEST 2009


Dear Prof. Blaha and Wien2k users

I am calculating the case of Si02 and it seems to work fine with the  
Number of k-points: 10, the SCF calculation is successful. After  
increasing the number of k-points to 50, and 100 the SCF calculation  
stops on cycle 1 on lapw2, with only an error message - error in  
lapw2.def. However, after increasing the number of k-points to 1000,  
it seems to be working fine again. It is taking a long time, but for  
now it passed cycle 1, and is on cycle 4.

Since I am a new user, I don't know if I am doing something wrong, or  
is it a bug in the program? (I am using the latest version of Wien2k,  
on Ubuntu Linux)

Thanking you in advance.

Daniel Meljanac


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