[Wien] dstart problem with supercell

Peter Blaha pblaha at theochem.tuwien.ac.at
Thu Sep 27 09:08:38 CEST 2007


I used your struct file, ran a default initialization (RKMAX=5) and dstart -c runs in 6 minutes
on a Intel core2 machine (ifort10). Check your dstart compilation.

rcais at cal3.vsnl.net.in schrieb:
> Dear developers and users,
> I am having a problem with phonon lapw in the new version of Wien (Wien2k 07.3). 
I ran init_lapw on a supercell case generated from a d.45 file (from Phonon). For this structure
file dstart  took 3.5 hours to complete in the Wien2k 05 version. But with the new version dstart
did not complete even in 5.5 hours. my compilation was ok and scf runs fine in other systems.
Other cases also did not complete dstart in 7 hours.
> I am attaching the structure file. 
> Thank you for your help.
> Chandrika
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> Wien at zeus.theochem.tuwien.ac.at
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                                       P.Blaha
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