Dear Michael Please state your version of SIESTA. 3.1 does not support electric fields in the bulk direction, and furthermore ExternalElectricFieldinBulk is not a viable option. I believe this is the cause if you use a bulk SrTiO3 setup.
Kind regards Nick 2012/5/21 Ulrich Biedermann <[email protected]> > Dear Michael, > > Siesta has converted the units of electric field from V/Ang (your input) > to atomic units (Ry/Bohr/e). > Simply double-check that this corresponds to the same value. > > Regards, Ulrich. > > ----- Original Message ----- > From: Michael Shin > [mailto:[email protected]] > To: Self-Consistent DFT LCAO program > http://www.uam.es/siestaSiesta [mailto:[email protected]] > Sent: Sun, 20 > May 2012 10:31:30 +0200 > Subject: Re: [SIESTA-L] External E field > > > > All, > > Reproducing some SrTiO3 data, and I used the following option in .fdf > file > > ExternalElectricFieldinBulk .true. > > %block ExternalElectricField > > 0.000 0.000 0.010 V/Ang > > %endblock ExternalElectricField > > > > Then I got the following error. > > > > efield: WARNING: Non zero bulk electric field. > > efield: Input field (Ry/Bohr/e) = 0.000000 0.000000 > > 0.000389 > > efield: Orthogonalized field = 0.000000 0.000000 > > 0.000000 > > > > Can any one let us know that how to cure this problem. > > > > --- > Max-Planck-Institut für Eisenforschung GmbH > Max-Planck-Straße 1 > D-40237 Düsseldorf > > Handelsregister B 2533 > Amtsgericht Düsseldorf > > Geschäftsführung > Prof. Dr. Jörg Neugebauer > Prof. Dr. Dierk Raabe > Prof. Dr. Martin Stratmann > Dr. Kai de Weldige > > Ust.-Id.-Nr.: DE 11 93 58 514 > Steuernummer: 105 5891 1000 > ------------------------------------------------- > >
