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 Polarization in BaTiO3 Date: 2006/10/21 07:03 Name: jessK Dear Dr. Ozaki, I am trying to calculate polarization in cubic phase of BaTiO3 (paraelctric, so P must be zero). But what I see in output:polB batio3.scfout************************************************************************************************************************************ polB: code for calculating the electric polarization of bulk systems Copyright (C), 2006, Fumiyuki Ishii and Taisuke Ozaki This is free software, and you are welcome to redistribute it under the constitution of the GNU-GPL.************************************************************************************************************************************Read the scfout file (batio3.scfout) Previous eigenvalue solver = Band atomnum = 5 ChemP = -0.278320312500 (Hartree) E_Temp = 300.000000000000 (K) Spin treatment = collinear spin-polarized r-space primitive vector (Bohr) tv1= 7.570000 0.000000 0.000000 tv2= 0.000000 7.570000 0.000000 tv3= 0.000000 0.000000 7.570000 k-space primitive vector (Bohr^-1) rtv1= 0.830011 0.000000 0.000000 rtv2= 0.000000 0.830011 0.000000 rtv3= 0.000000 0.000000 0.830011 Specify the number of grids to discretize reciprocal a-, b-, and c-vectors (e.g 2 4 3) 3 3 3 k1 0.00000 0.33333 0.66667 k2 0.00000 0.33333 0.66667 k3 0.00000 0.33333 0.66667 calculating the polarization along the a-axis .... calculating the polarization along the b-axis .... calculating the polarization along the c-axis ....******************************************************* Macroscopic polarization (Debye)******************************************************* Absolute D 399.91730998 Dx Dy Dz Total 230.89236658 230.89236664 230.89236650 Core 230.89236652 230.89236652 230.89236652 Electron 0.00000006 0.00000013 -0.00000002 Back ground -0.00000000 -0.00000000 -0.00000000It seems I missed something. What should I do more? Thanks, JK
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 Re: openmx runtime questions ( No.1 ) Date: 2006/11/01 10:15 Name: T.Ozaki Hi, I guess that in your case the phase factor of 2pi cannot be taken into account properly, indicating that the absolute value is wrong. But the difference between polarization is still valid as long as the same phase factor. Anyway, thank you for reporting the problem, and we willl try to fix the problem. Regards, TO

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