thanks for your reply, I have used qe-5.4.0 and qe-6.0 both. but these are different, and calculation is parallelly executed . is there any other way to calculate born effective charges ? suggest me sir , thanks
On Sun, Apr 23, 2017 at 8:25 PM, Paolo Giannozzi <[email protected]> wrote: > 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 >
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