ABINIT Discussion Forums

Hello,
i have calculated polarization of bifeo3 but i can't underestand out put file.
there is some polarization in out put.How can i undrestand it and get net polarization?
Thankyou.
Best regards.

The polarization is reported in the output file in a series of statements concerning "berry" or "Berry" or "Total:". Search for these in your output file. There is also a tutorial on this subject--it's for norm-conserving pseudopotentials but the theory and understanding is the same as PAW for this property.

Hello professor jzwanzig,
Thankyou for your kindness,i have sent my out files and there is alot about polarization.
could you please tell me how can i get polarization of them?
Best regards.
Computing the polarization (Berry phase) for reciprocal vector:
0.50000 0.00000 0.00000 (in reduced coordinates)
0.05555 0.00000 0.01964 (in cartesian coordinates - atomic units)
Number of strings: 4
Number of k points in string: 2

Summary of the results
Electronic Berry phase 6.639555595E-01
Ionic phase -1.720000360E-01
Total phase 4.919555235E-01
Remapping in [-1,1] 4.919555235E-01

Polarization 5.258623676E-03 (a.u. of charge)/bohr^2
Polarization 3.008708994E-01 C/m^2


Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.50000 0.00000 (in reduced coordinates)
-0.02777 0.04811 0.01964 (in cartesian coordinates - atomic units)
Number of strings: 4
Number of k points in string: 2

Summary of the results
Electronic Berry phase -3.360451357E-01
Ionic phase -1.720000360E-01
Total phase -5.080451717E-01
Remapping in [-1,1] -5.080451717E-01

Polarization -5.430609559E-03 (a.u. of charge)/bohr^2
Polarization -3.107110306E-01 C/m^2


Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.00000 0.50000 (in reduced coordinates)
-0.02777 -0.04811 0.01964 (in cartesian coordinates - atomic units)
Number of strings: 4
Number of k points in string: 2

Summary of the results

Electronic Berry phase -7.848788830E-01
Ionic phase -1.720000360E-01
Total phase -9.568789190E-01
Remapping in [-1,1] -9.568789190E-01

Polarization -1.022829483E-02 (a.u. of charge)/bohr^2
Polarization -5.852094493E-01 C/m^2


Polarization in cartesian coordinates (a.u.):
(the sum of the electronic and ionic Berry phase has been fold into [-1, 1])
Electronic berry phase: 0.925466720E-02 0.293797022E-02 -0.488463905E-02
Expectation value (PAW only): 0.000000000E+00 0.000000000E+00 0.000000000E+00
Ionic: 0.335623061E-17 -0.573356063E-17 -0.551564167E-02
Total: 0.925466720E-02 0.293797022E-02 -0.104002807E-01

Polarization in cartesian coordinates (C/m^2):
(the sum of the electronic and ionic Berry phase has been fold into [-1, 1])
Electronic berry phase: 0.529503577E+00 0.168095265E+00 -0.279473458E+00
Expectation value (PAW only): 0.000000000E+00 0.000000000E+00 0.000000000E+00
Ionic: 0.192025934E-15 -0.328044304E-15 -0.315576123E+00
Total: 0.529503577E+00 0.168095265E+00 -0.595049581E+00

Look at the line that begins "Total:".