Dear All,I am performing a electronic band structure calculation of NaFeAs with VCA and atomic substitution. VCA was done using upftools/virtual_v2.x with 50% Cu doping at Fe site to make NaFe0.5Cu0.5As.
In atomic substitution method I replace one Fe atom by Cu to make NaFe0.5Cu0.5As (two Fe atom in primitive cell in parent compound). I have used same pseudopotential file for VCA and all other calculation parameters are also same. All the structures are also geometry optimized. But electronic band structure is different (attached)? Though total number of bands is same.
Kindly point out my mistakes? with many thanks and best regards Soumyadeep ------------------------------------------------------------------- Soumyadeep Ghosh, Senior Research Fellow, Homi Bhabha National Institute (HBNI), Raja Ramanna Centre for Advanced Technology, Indore, India-452013 Mob: (+91)9424664553 User Lab: 0731244-2580 Email: [email protected], [email protected] -------------------------------------------------------------------
bs_GMGM_VCA.eps
Description: PostScript document
bs_GMGM.eps
Description: PostScript document
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