Thank you sir
On 26 Apr 2017 1:41 p.m., "Paolo Giannozzi" <p.gianno...@gmail.com> wrote: There is a bug, likely in the dF/dE calculation, when pseudopotentials have nonlinear core corrections Paolo On Sat, Apr 22, 2017 at 7:33 PM, VineetKumar Pandey <vineetkumar.pan...@students.iiserpune.ac.in> wrote: > sir I performed phonon calculation for monolayer PbI2 . but I am getting > born effective charges calculated by two ways (one is dF/dE and other is > dPdu) , are quite different . i am sending you my input files . > > > > Effective charges (d Force / dE) in cartesian axis > > atom 1 I > Ex ( -2.21984 0.00000 0.00000 ) > Ey ( 0.00000 -2.21984 0.00000 ) > Ez ( 0.00000 0.00000 -0.36016 ) > atom 2 Pb > Ex ( 3.72748 0.00000 0.00000 ) > Ey ( 0.00000 3.72748 0.00000 ) > Ez ( 0.00000 0.00000 0.57697 ) > atom 3 I > Ex ( -1.93678 0.00000 0.00000 ) > Ey ( 0.00000 -1.93678 0.00000 ) > Ez ( 0.00000 0.00000 -0.36018 ) > > Effective charges (d P / du) in cartesian axis > > atom 1 I > Px ( -1.99748 0.00000 0.00000 ) > Py ( 0.00000 -1.99748 0.00000 ) > Pz ( 0.00000 0.00000 -0.30196 ) > atom 2 Pb > Px ( 3.99223 0.00000 0.00000 ) > Py ( 0.00000 3.99223 0.00000 ) > Pz ( 0.00000 0.00000 0.60413 ) > atom 3 I > Px ( -1.99741 0.00000 0.00000 ) > Py ( 0.00000 -1.99741 0.00000 ) > Pz ( 0.00000 0.00000 -0.30197 ) > > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
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