I got it, Thank you very much, Paolo. I will also be careful next time. ======================================================= Dr. Luo Xin MSE, Institute of High Performance Computing 1 Fusionopolis Way, #16-16, Connexis, Singapore 138632 ======================================================= ________________________________________ From: pw_forum-bounces at pwscf.org [pw_forum-bounces at pwscf.org] On Behalf Of Paolo Giannozzi [[email protected]] Sent: Monday, May 20, 2013 2:48 PM To: PWSCF Forum Subject: Re: [Pw_forum] effect of the vacum thickness on the dielectric constants
On Sun, 2013-05-19 at 00:47 +0800, Luo Xin (IHPC) wrote: > Dear Paolo Giannozzi, Dear Luo Xin if you write to the forum, you address to the forum, not to me. The phonon code calculates the dielectric tensor and the effective charges FOR A GIVEN SUPERCELL. For a thin film in the slab geometry, results must be extrapolated using conventional electrostatics, I think. P. > I found that in espresso-5.0.1/PHonon/PH/dielec.f90, the dielectric tensor is > related with the volume of the unit cell. > In the calculations of thin film systems, the volume of supercell will be > used in DFPT, and the different vacuum thickness will affect the final > dielectric tensors, does it means that after we get the dielectric tensor > from the output, we should still use the exact thin film volume without > vacuum to recalculate the dielectric tensor? > Best regards ! > ======================================================= > Dr. Luo Xin > MSE, Institute of High Performance Computing > 1 Fusionopolis Way, #16-16, Connexis, Singapore 138632 > ======================================================= > > IHPC Values :: Impact :: Honesty :: Performance :: Co-operation > This email is confidential and may be privileged. If you are not the intended > recipient, please delete it and notify us immediately. Please do not copy or > use it for any purpose, or disclose its contents to any other person. Thank > you. > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://pwscf.org/mailman/listinfo/pw_forum IHPC Values :: Impact :: Honesty :: Performance :: Co-operation This email is confidential and may be privileged. If you are not the intended recipient, please delete it and notify us immediately. Please do not copy or use it for any purpose, or disclose its contents to any other person. Thank you.
