Sorry, I just mis-typed. example31 should be the script for finite-electric field scheme implemented in PWSCF. regards,
On Wed, Feb 11, 2009 at 7:49 PM, lan haiping <lanhaiping at gmail.com> wrote: > Hi, Zhenyu, > I think you may try to run the $espresso/example/example30, and take a look > at README. > > Regards, > Hai-Ping > > > On Wed, Feb 11, 2009 at 9:51 AM, Andrew Lee <andrewlee.cp at gmail.com>wrote: > >> I have a related question. With the current version of PWSCF, is it >> possible only to do the electric field perturbation? If possible, how to >> setup the input parameters? Thanks >> Best, >> Zhenyu >> >> University of Science and Technology of China >> Hefei, Anhui 230026, China >> >> On Wed, Feb 11, 2009 at 1:07 AM, Ary Junior <aryjunior at gmail.com> wrote: >> >>> Hello, >>> >>> I have a very large system and I must do a phonon calculation. This >>> calculation takes months, so I want to do with only few atoms. But the >>> variable nat_todo seems to not work. When I enable the variable for a little >>> system, it only makes the calculation ph.x to the atoms that I ask, but with >>> my system of interest, no matter if I insert nat_todo, nrapp or maxirr, it >>> continues making 3*n representations. >>> >>> Thanks very much! >>> >>> _______________________________________________ >>> Pw_forum mailing list >>> Pw_forum at pwscf.org >>> http://www.democritos.it/mailman/listinfo/pw_forum >>> >>> >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum >> >> > > > -- > Hai-Ping Lan > Department of Electronics , > Peking University , Bejing, 100871 > lanhaiping at gmail.com, hplan at pku.edu.cn > -- Hai-Ping Lan Department of Electronics , Peking University , Bejing, 100871 lanhaiping at gmail.com, hplan at pku.edu.cn -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090211/73d31ac2/attachment.htm
