output from polarization calculation
Posted: Fri Jul 19, 2013 11:03 pm
Whe I do a polarization calc, I get numbers that don't seem to add up:
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: 0.183E+00 -0.155E-17 0.215E+00
Ionic: -0.157E+00 0.737E-15 -0.196E+00
Total: -0.171E+00 0.778E-15 0.495E-01
for example, (leaving out the expectation values which are 0):
in the x-dir: 0.183+(-0.157) does not equal -0.171.
1. does this have something to do with the fold?
2. when submitting a paper to an journal, should i just report the total figure?
tnx,
john brehm
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: 0.183E+00 -0.155E-17 0.215E+00
Ionic: -0.157E+00 0.737E-15 -0.196E+00
Total: -0.171E+00 0.778E-15 0.495E-01
for example, (leaving out the expectation values which are 0):
in the x-dir: 0.183+(-0.157) does not equal -0.171.
1. does this have something to do with the fold?
2. when submitting a paper to an journal, should i just report the total figure?
tnx,
john brehm