[Wien] convergence failed!

[Javad Hashemifar]

>     I have changed "set iter" and "set riter" in the runsp_lapw from 20 to
> 60, but the SCF still stops after running 20 cycles without reaching the 
> convergence criterion requested.would you mind telling me what i should to
> resolve the problem? 

you can increase the number of iterations very easily by using switch -i
without modifying runsp_lapw shell script :
for example "runsp_lapw -i 60 -cc 0.0001"

Regards

Javad Hashemifar




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Javad Hashemifar                                      phone : ++49-30-8413 4804
Permanent : Physics Department, Isfahan University of Technology, Isfahan, Iran
Current : Fritz-Haber-Institut der MPG, Faradayweg 4-6, D-14195 Berlin, Germany
e-mails:  hashemi at fhi-berlin.mpg.de          &          hashemifar at ph.iut.ac.ir
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