On Monday, March 27, 2017 10:18:08 AM CEST Louis Fry-Bouriaux wrote: > Hi Xu Huang, > > > All I know is there is a similar question to this on the forum asked > recently: Lorenzo Paulatto answered the following: >
This is actually is a completely different issue, I met it myself some time ago. The problem is that the axsf file does contain the displaced positions¹ but xcrysden does not display them. It is an xcrysden bug and I recommed you ask to the xcrysden mailing list², but there is a chance Tone will read this message here and he may have an answer. [1] Even if in DFPT the atoms are not physically displaced, we can find the displacement patters along which they would move (with amplitude a function of the temperature), that's what is saved in the axsf file, the displacement length set to an arbitrary value. [2] http://www.democritos.it/mailman/listinfo/xcrysden -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Université Paris 6 phone: +33 (0)1 442 79822 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/423 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
