[Wien] [*] Re: quality FERMI surface

2010-05-21 Thread pu...@iitk.ac.in
Respected Sir, Thank you very much. Here is the full information.. Compound - BaFe2As2 Space Group I4/mmm a=b= 3.909 A c= 13.2122 A Ba= (0,0,0) Fe= (0.5,0,0.25) As= (0,0,0.3538) I tried again with lesser K points as 2000 and as usual it is making kmesh grid as 12x12x12. Could you please suggest

[Wien] makesupercell.m

2010-05-21 Thread sjal...@phys.ui.ac.ir
Would the following line in makesupercell.m: poso(:)=s.pos(i,:)+[i1 i2 i3] be changed to: poso(i,:)=s.pos(i,:)+[i1 i2 i3]? for example the s.pos(1,:) of the loaded GaN is a vector like: octave:2 s.pos(1,:) ans = 0.000 0.000 0.500 and similarly the [i1 i2 i3]

[Wien] Calculation about rashba effect

2010-05-21 Thread Peter Blaha
You need spin-orbit coupling, but for a bonmagnetic compound you do NOT need spin-polarization. Am 21.05.2010 02:50, schrieb Harvey: Dear WIEN2k users, I am running a calculation about Bismuth surface state using a slab geometry. But I am a bit confused about the spin polariztion and spin

[Wien] Gradient?

2010-05-21 Thread Oleg Artamonov
Dear Wien2k users, lapw5 gives the space distribution of the electron density (or potential). Is it possible to get the similar distribution in the real space of the gradient of the same values? Thanks, Oleg Artamonov

[Wien] WARNING: NE limited by NUME in param.inc

2010-05-21 Thread Joey Davis
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