[Pw_forum] lambda calculation from the a2F(w) files

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[Pw_forum] Re: a question about a calculation on a relatively large system

Dear Peter, I would suggest for checking pw.x the option diagonalization='cg', in this way a conjugate-gradient algorithm is used for finding the ground-state of the KS-Hamiltonian, instead of the 'davidson' algorithm. It will be slower but maybe more stable. The main difference between the cp.x

[Pw_forum] About (7,3) nanowire coordinates

ld please help me out in? generating those 85 coordinates. Looking forward to your? reply, With best regards, Arijit -- next part -- An HTML attachment was scrubbed... URL: /pipermail/attachments/20070201/09d0a390/attachment.htm