I am starting to test the quantum dot with Wien2k code. firstly i generate the structure of GaN Quantum dot with supercell 2*2*2 and the vacum 500bohr in 3 direction.
500 bohr is enormous...! Remember that vacuum is expensive in a LAPW code (and in a plane wave code as well). The basis functions are defined over all space, even if there are no atoms there. Your cell with vacuum will take about the same amount of calculation time as the same cell filled with atoms. With 500 bohr of vacuum, your cell is equivalent in size to one that contains 1 million (!) atoms -- larger than anyone ever tried with DFT. I hope you have the fastest supercomputer in the world ;-)
Either you have to use much less vacuum (at the price of introducing spurious interactions between the dots) or you switch to a code with a localized basis set, where vacuum is cheap.
Stefaan
Attached the struct file and the error that i have during scf calculation, if you have an idea o help me and solve this problem. Thanks in advance SETFF1' - ifft too small in xcpot3 'SETFF1' - 2*(KKK+1) LARGER THAN IFFT PARAMETERS IN XCPOT3 'SETFF1' - KKK= 0 0 1 'SETFF1' - IIx= 0 0 1 'SETFF1' - IFFT= 48**** 2 -- Mourad BOUJNAH PhD Student in laboratory of magnetism and physics of high energy Faculty of Sciences in Rabat - Morocco Tel: _+212 __677316706_ Email: _boujnah.mou...@gmail.com <mailto:boujnah.mou...@gmail.com> _/"Research is to see what everybody else has seen, and to think what nobody else has thought"/ _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
_______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
