[Wien] decomposing the ELNES or (DOS)

Peter Blaha pblaha at theochem.tuwien.ac.at
Mon Aug 18 13:44:15 CEST 2014

This is not true. You can rotate z eg by 45 degrees in y direction with 
vector (0 1 1), or in any other angle by using an appropriate lattice 
vector (like (0,1,10) for a small tilt, ....)

On 08/06/2014 07:52 AM, Hajar Nejati wrote:
> Dear Dr. Blaha
> thank you for your replying
> I study the wien user's guide and QTL-technical report in its documents.
> For defining an oriented coordinate system in case.inq, there are some
> limited choices. For example, one can rotate z axis to one of the a, b
> or c lattice vectors (also for x). In my case that there are some planar
> organic molecules orientated with respect to the x, y or z axes about 20
> , 61 and 18.5 degree, respectively, the rotating z or x axes to be
> parallel with in-plane or normal to molecular plane is not possible
> (attached figure) in case.inq.
> Can you help me for this case? how can I get pi (normal to molecular
> plane) and sigma (in-plane) DOS and ELNES decomposition, cerrectly?
> I will be thankful to you for any help.
> Nejati
> ------------------------------------------------------------------------
> *From:* Peter Blaha <pblaha at theochem.tuwien.ac.at>
> *To:* A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
> *Sent:* Monday, August 4, 2014 10:51 AM
> *Subject:* Re: [Wien] decomposing the ELNES or (DOS)
> Use    x qtl
> Check the UG. You can define an arbitrarely oriented coordinate system
> for each atom, so can specify in-plane and out-of-plane direction and
> corresponding decomposition.
> --
> Peter Blaha
> Inst.Materials Chemistry
> TU Vienna
> Getreidemarkt 9
> A-1060 Vienna
> Austria
> +43-1-5880115671
> I have a problem for decomposing the ELNES (and DOS) in the crystal
> structures in monoclinic structure. This problem become more seriously
> when crystals contain some planar molecule with the different
> orientations with respect to the each other and to the lattice vectors.
> I'm studying about the ELNES of an organic molecular crystal, nemely
> "Anthracene, with WIEN2k code. Anthracene unit cell contains two
> anhracene molecules (consisting of three fused benzene rings,  in a
> linear geometry) placed in a herringbone arrangement the xy plane (shown
> in the attahed figure) which are then stacked along z direction. It is
> crystallized in a monoclinic structure with the P21/a symmetry. Lattice
> parameters are
>                                          a (angstrom)    b
>        c            beta (angle between a and c)
> 8.40
> 6.049
> 11.156
> 124˚.62΄
> I have attached its structure file for you, in two view (in the z
> direction and in the xy-plane). I calculated its ELNES with a 2*2*2
> super-cell, with core hole approximation. I want to analysis the
> p21a.sdlm (attached here) file for ELNES decomposition to its ( l' , m'
> ) components ( pi and sigma structures), but I have confused. Because
> the plane of the each molecule  is not normal to the a, b or c
> directions of the unit cell. Therefore, I cannot correctly determine pi
> components (that should be normal to the hydrocarbon plane) It is; also
> for sigma component . My mean is: the l'=1 , m'=0 in the case.sdlm
> cannot be attributed to the pi component and so on, Yes?? This question
> exists for DOS decomposition, too. Can anyone help me about the correct
> ELNES and DOS decomposition?
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WWW: 

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