[Wien] Enquiries on wien2k

[Peter Blaha]

> I am astudent from Singapore dealing with ferroelectric ceramics. May I know if wien2k contains the calculation for the spontaneous polarisation using the Berry's phase? If not may I know the general method for extracting electric polarsiation using wien2k?

No, WIEN2k does not include the "Berry's phase" method.

In principle you can generate a long supercell and apply a periodic zig-zag
(saw-tooth) E-field. However, such calculations are quite time consuming.

                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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