[Wien] case.outputd file

[Javad Hashemifar]

> I am trying to work on a molecule with 29 atoms within a unit cell. During
> the
> first initialization in case.outputd file, gmin was bigger than gmax. UG says
> that check if gmax>gmin. What was the wrong I might be done?

Hello, Probably there is nothing wrong. In some cases (like systems containing
H atoms that needs to small Rmt and Rkmax) Gmin is larger than usual values. I
think it is enough to increase Gmax in case.in2 to some proper valus (larger
than Gmin).
Bests.
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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