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 )
ph.in
Description: Binary data
ml-pbi2-scf.in
Description: Binary data
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