On Sep 29, 2009, at 10:53 , Marcello Rosini wrote: > I am performing a variable cell relaxaion with pw.x 4.1. In > particular I > put the keyword cell_dofree='z' [...] It seems to me that the program > does not care for this constraint and relaxes all the cell parameters.
it seems to other people as well: http://www.democritos.it/pipermail/pw_forum/2009-August/013979.html > from scale_h : error # 1 > Not enough space allocated for radial FFT: try restarting with > a larger cell_factor. do what it suggests, or else restart from an initial cell (the one you provide in input) that is closer to what you found during relaxation. Plane waves and G-vectors are calculated for the input cell, rescaled for the new cell as the cell changes. The maximum value of |G| thus changes during optimization/molecular dynamics. If it exceeds the maximum allowed value, the code will stop. Paolo --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222