[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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