Dear Siesta Users,
I am doing calculation on GdN compound with LSDA, which is NaCl type structure
at ambient condition. Since this compound is ferromagnetic in nature. so I have
taken SpinPolarisation .true. in the calculation.
Since it is f-electron system, so I know the LSDA will not give the exact band
structure and all. But I unable to get energy convergence by varying the
meshcuff (kgrid_Monkhorst_Pack is 1x1x1) and then varying the
kgrid_Monkhorst_Pack (meshcutoff 434 Ry).
Can anybody tell me what are the things which keep in mind while dealing with
f-electron system and using LSDA.
And what things should be keep in mind while generating the pseudopotential,
bcoz for 4f orbital in Gd, I am not getting a good match between logrithmic
derivative of PS and AE.
Kind provide me useful suggestions
Bipul Rakshit
SRF DAE-BRNS
Computational Research Lab.
Barkatullah University,
Bhopal 462 026, India
Mob.: +919475368735
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