[Wien] a question on convergence

[Sergio Galindo Torres]

I have a question about the Al. Why the program set the core charge of the 
Al to 4 and not to 10 in the initialization step. It is normal or should i 
espect some problems in the calculations?

Could you tell me if the following problem has anything to do with the Al: 
I' am working with a 8 atoms primitive cell (7 of Si and 1 of Al). I start a 
first calculation with 200 k points in the kgen program. After 6 iterations 
the charge convergence test begin to oscilates as well as the :DIS in the 
SCF file. So I follow your instruction and set the broyden factor to 0.1 in 
the case.inm fie. It certanly improve the convergence and the program was 
able to make 20 iterations without the oscilation. But the oscilation began 
after that 20 iterations.

Then i tried to reduce the number of k-points to 50. After 7 iterations it 
shows the error 'Segmentation fault' in the lapw2 program. Should I 
incecrese the size of matrices in the global parameters.

Thanks

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