The ABINIT Users Mailing List ( CLOSED )

[Chol-Jun Yu <yucj@ghi.rwth-aachen.de>]

Dear Yukihiro Okuno, Dear Ricinski,

on the basis of the polarizations of intermidiate states, I recorrected their 
spontaneous polarizations. In the case of BS, in order to make the continuity 
of the line (as you said, this means that the adiabatic process is took 
place.), I add (-1.97) to the result. Is it right?

Best regard,

Yu Chol Jun
-----------------------------------------------------------------------------
Computational Materials Engineering(CME)
Center for Computational Engineering Science(CCES)
Institute of Mineral Engineering(GHI), RWTH Aachen
Mauerstrasse 5, D-52064 Aachen, Germany
Tel: ++49 241 80 94969
Fax: ++49 241 80 92271
e-mail: yucj@ghi.rwth-aachen.de
-----------------------------------------------------------------------------

Attachment: SponPol.jpg
Description: JPEG image

 a          Px                Py              Pz             (Pz_a-Pz_0)  
delta
0.0     0.126849541E-11   0.178732484E-11  -0.223809051E-11    0.00        
0.2     0.493171932E-11   0.104393554E-11  -0.190817914E+00   -0.19        
0.19
0.4     0.176564535E-12   0.351806603E-14  -0.374954363E+00   -0.37        
0.18
0.6    -0.195197417E-12  -0.192742184E-13  -0.552035818E+00   -0.55        
0.18
0.8     0.343181522E-12   0.103884811E-11  -0.723669638E+00   -0.72        
0.17 
1.0    -0.821058924E-12   0.148630108E-11  -0.889090546E+00   -0.89        
0.17
 a          Px                Py              Pz           (Pz_a-Pz_0) 
0.0  -0.436866802E+00  -0.436866802E+00  -0.623995633E+00    0.00
0.2  -0.419935541E+00  -0.419935174E+00  -0.799948781E+00   -0.18        0.18
0.4  -0.429705051E+00  -0.429705051E+00   0.980243315E+00    1.60(-0.37) 0.19
0.6  -0.429705051E+00  -0.429705051E+00   0.708120489E+00    1.40(-0.57) 0.20
0.8  -0.429705051E+00  -0.429705051E+00   0.446881904E+00    1.07(-0.90) 0.33
1.0  -0.429705051E+00  -0.429705051E+00   0.184666123E+00    0.80(-1.17) 0.27