[Wien] Electron density differences

MoonfalL miracle.fei at gmail.com
Wed Jun 28 16:13:00 CEST 2006


How to get the Electron density differences from Wien2K.
For example, GaN with hexagonal structure,
               *.in5 file:
                     0 0 0 4
                     4 8 0 4
                     0 0 8 4
                     6 6 6
                    100 100
                    DIFF SUB
                    ANG VAL NODEBUG
                    ORTHO
But I get the electron density difference all be plus; I think I should
subtract the total electron densities of the N and Ga atoms from the bulk,
but how can I do; It is something wrong with my input?

Thanks!!




                                                 Guan Pengfei
                                                 Tsinghua Universetiry
                                                 Department od Physics
                                                 Beijing   China
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