[Pw_forum] piezoelectric constant

2012-08-12 Thread Stefano Baroni
On Aug 11, 2012, at 7:47 AM, Alex Mariani wrote: > > > > Dear all > I want to calculate the piezoelectric constant for PbTio3. > How do using the QE code? > What is the procedure? Simple solution: Perform a set of finite-field calculations and plot the stress as a function of the applied elec

[Pw_forum] piezoelectric constant

2012-08-11 Thread GAO Zhe
Dear Alex: I think you can try Berry Phase implemented in the program pw.x. Reference: David Vanderbilt, Berry-phase theory of proper piezoelectric response, J. Phys. Chem. Solids, 61 (2000), 147 -- GAO Zhe CMC Lab, Materials Science & Engineering Department, Seoul National University, South Kor

[Pw_forum] piezoelectric constant

2012-08-10 Thread Alex Mariani
Dear all I want to calculate the piezoelectric constant for PbTio3. How do using the QE code? What is the procedure? Please help me? best regards Alex Mariani Magadh University Department of Physics -- next part -- An HTML attachment was scrubbed... URL: http://www