[Pw_forum] Finite electric field calculation
chenhanghuipwscf at gmail.com
Mon Aug 4 05:04:34 CEST 2008
Dear PWSCF users,
I have two questions about finite electric field calculation based on
First, I have found in the source code that the formula to calcuate the
polarization in the presence of finite electric field is different in
Version 4.0 from in Version 3.2. A couple of factors like sqrt(2) and alat
are added in the new version. I just want to make sure that if I use
ultrasoft psedupotential and turn on finite electric field, does the latest
version (4.0) of PWSCF calculate the polarization and atomic force
correctly? No offense intended.
Second, is there a range of electric field in which the Berry phase
method works? In the example31 the electric field is 0.001 a.u. I want to
calculate some properties under the electric field as large as 0.01 a.u. In
principle I think the method works for any value of electric field but in
practice any restriction on the maximum of electric field?
Thank you very much.
Department of Physics
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