[Pw_forum] error in vc-relax
Lorenzo Paulatto
lorenzo.paulatto at impmc.upmc.fr
Sun Oct 30 21:47:55 CET 2011
In data 30 ottobre 2011 alle ore 18:52:49, Abolore Musari
<abmus007 at gmail.com> ha scritto:
> Dear QE Users, In my vc-relax calculation of my material, l
> encountered this error: from scale _h: error # Not enough space
> allocated for radial FFT: try restarting with larger cell_factor. pls
> l need ur assistance what exactly the input parameter shld l adjust.
> thanks abmus, Physics dept UNAAB
Dear Abolore,
just do as the message say: set cell_factor to something larger (check the
Doc/INPUT_PW.txt for details), or start with a better guess for the
lattice parameter.
best regards
P.S. there is a message size limit for messages sent to the mailing list
but it is high enough that you do not need to use SMS abbreviation.
--
Lorenzo Paulatto IdR @ IMPMC/UPMC CNRS & Université Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www: http://www.impmc.upmc.fr/~paulatto/
mail: 23-24/4é14 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05
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