On Sat, Apr 22, 2017 at 7:33 PM, VineetKumar Pandey <[email protected]> wrote: > sir I performed phonon calculation for monolayer PbI2
QE version? serial or parallel execution? it is important to know how you obtained your results. > but I am getting born effective charges calculated by two ways > (one is dF/dE and other is dP/du) the dP/du results look ok (the two I atoms have almost the same values, effective charges sum to almost 0), the dF/dE results don't. There might be a problem in this specific case. Paolo > > > 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 > [email protected] > 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 [email protected] http://pwscf.org/mailman/listinfo/pw_forum
