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 -0.00000000
It seems I missed something. What should I do more?
Thanks,
JK
 | |
This thread is locked.Only browsing is available.
Re: openmx runtime questions