[Pw_forum] ph.x cannot reach convergence within 100 steps

GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110716/2de63b50/attachment.htm

[Pw_forum] simple question about plotband.x

t;""""""""""""""""""""""""""""""""""""""""""""""""""""""""" * Mehrnoosh Kh. Hazrati Master Student of Computational Physical Chemistry,KNTU,Tehran *** Phone : +989123436300 *** *** Mail : mehrnooshhazrati at gmail.com *** * """""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" * -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110716/f4b33451/attachment-0001.htm

[Pw_forum] can pwscf calculate temperature dependence of the vibrational contribution to the free energy?

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[Pw_forum] can pwscf calculate temperature dependence of the vibrational contribution to the free energy?

Adetunji Bamidele Ibrahim Department of physics,University of Agriculture, Abeokuta, Ogun State,Nigeria. -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110716/7b33ce51/attachment.htm

[Pw_forum] ph.x cannot reach convergence within 100 steps

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[Pw_forum] bravais lattice of Cmca

Hi, > I calculate the Cmca(#64) structure. > But I wonder which ibrav number is. > This structure is orthorhombic. it's base-centered orthorhombic, ibrav=9. > I could check the other program. > It is C-center based orthorhombic. > Also, I got the atomic position. > But I didn't get a correct