[Wien] supercell of Al does not converge

[Chandrika]

Hello Wien users,
I optimised Al (FCC, sg 225) using GGA 13 with no residual forces. I used this as input to construct a d45 file from Phonon. The supercell was 2x2x2 (32 atoms). I ran run_phonon_lapw. The scf cycle does not converge even after 50 iterations. There are no error messages except a warning that 'space group is not consistent with structure file'. I accepted the suggested structure file.
I have also tried with LSDA (option 5). But the supercell still does not converge.
The convergence criteria used for run phonon lapw were fc 1 and also 5.
Could anyone please suggest how to converge.
Thank you for your time.
Chandrika  


Dr (Ms) Chandrika Varadachari
Raman Centre for Applied and Interdisciplinary Sciences
16 A Jheel Road
Calcutta 700075
India

Tel : 91-33-24830029
Fax 91-33-24180610
www.rcais.org.in 
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20061219/eef53cb4/attachment.html