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- From: Wei Zhou <zdw2000@gmail.com>
- To: forum@abinit.org
- Subject: [abinit-forum] perhaps something wrong in optical program in abinit5.64
- Date: Mon, 23 Feb 2009 14:55:36 +0800
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dear all
I am a new user of abinit and just want to do some optical conductivity calculations according to the Kubo-Greewood formula ,I read the corresponding mannul and program ------conducti_nc.F90 , conducti_paw.F90 ,one using norm pseudopotential ,another use paw method. I found that in conducti_paw.F90 program the getnel subroutine program is turn off ,and the input tsmear parameters does not affect the results, but in conducti_nc.F90 dos not .
my questions is wether the fermi dirac occuations in the Kubo-Greewood formula is a parameters of temperature, and wether we need to recalculate the fermi dirac occuations and the fermi level according to the temperature after having calculated the ground state eigen value ?
thank you very much ,any help will be appreciated
best wishes
- [abinit-forum] perhaps something wrong in optical program in abinit5.64, Wei Zhou, 02/23/2009
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