<P>Thanks for replying. </P>
<P>I checked the "MAIN DIRECTION OF THE EFG" and found that: if you put these three column vectors into the crystal frame, they are perpendicular to each other. So are these three vectors the orientation of Vxx, Vyy and Vzz, relative to the crystal frame? </P>
<P>Jianfeng</P>
<P> <BR><BR>----- Original Message -----<BR>From: Ravindran Ponniah <RAVINDRAN.PONNIAH@KJEMI.UIO.NO><BR>Date: Wednesday, November 9, 2005 8:22 am<BR>Subject: Re: [Wien] The orientation of EFG tensor ?<BR><BR>> <BR>> Hello developers,<BR>> <BR>> I think common users will be always interested on all <BR>> quatities in <BR>> the crystal frame rather than the local atomic coordinate frame. <BR>> So, it <BR>> will be very helpful for the users if wien will print all of <BR>> them also in<BR>> the crystal frame.<BR>> <BR>> Best regards<BR>> Ravi<BR>> <BR>> <BR>> On Wed, 9 Nov 2005, georg@chem.au.dk wrote:<BR>> <BR>> > Quoting Travis Sefzik <TSEFZIK@CHEMISTRY.OHIO-STATE.EDU>:<BR>> ><BR>> >> Jianfeng,<BR>> >><BR>> >> The very top (V20, V22, etc) is the EFG in angular momentum <BR>> notation.>><BR>> >> in the center is the EFG in crystal frame (see <BR>> SRC_lapw1/efg.f for<BR>> >> conversion from ang. mom. to this), to the right of it the<BR>> >> diagonalized EFG in crystal frame.<BR>> > Just a short comment. It is in the local atomic coordinate <BR>> frame. If the local<BR>> > rotation matrix (in the struct file) is unity this is the same <BR>> as the crystal<BR>> > frame. Otherwise it must be rotated.<BR>> ><BR>> > Best wishes<BR>> > Georg<BR>> ><BR>> >><BR>> >> main directions are the unnormalized Eigenvectors, written as <BR>> column>> vectors.<BR>> >><BR>> >><BR>> >> you may want to check out schwarz, et al, in phys rev B - vol 42(4)<BR>> >> p. 2051<BR>> >><BR>> >> -travis<BR>> >><BR>> >><BR>> >><BR>> >><BR>> >><BR>> >> On Nov 7, 2005, at 10:10 AM, Jianfeng Zhu wrote:<BR>> >><BR>> >>> Thanks for replying.<BR>> >>> The following is the out put for one Zr atom.<BR>> >>><BR>> >>> :EFG001: EFG = 2.37181<BR>> >>> *10**21 V / m**2<BR>> >>> V20 TOT/SRF= 0.45866 <BR>> 0.00128>>> V22 TOT/SRF= <BR>> 0.61235 -0.00650<BR>> >>> V22M TOT/SRF= -0.25693 -<BR>> 0.01718>>> V21 TOT/SRF= -<BR>> 1.84215 0.00327<BR>> >>> V21M TOT/SRF= -0.96403 -<BR>> 0.00723>>><BR>> >>> 0.34754 -0.25693 -1.84215 2.37181<BR>> >>> 0.00000 0.00000<BR>> >>><BR>> >>> -0.25693 -0.87715 -0.96403 0.00000<BR>> >>> -2.05487 0.00000<BR>> >>><BR>> >>> -1.84215 -0.96403 0.52961 0.00000<BR>> >>> 0.00000 -0.31694<BR>> >>> MAIN DIRECTIONS OF THE EFG -0.8812 0.8666 -0.7041<BR>> >>><BR>> >>> -0.2270 1.0000<BR>> >>> 1.0000<BR>> >>><BR>> >>> 1.0000 0.9907<BR>> >>> -0.3935<BR>> >>> :ANG001: ANGLE WITH OLD X-AXIS = 128.3<BR>> >>><BR>> >>> :ETA001: ASYMM. ETA = 0.73274<BR>> >>><BR>> >>><BR>> >>> Do you mean from the "MAIN DIRECTIONS OF THE EFG" to get the<BR>> >>> orientation? But<BR>> >>> how? Sorry for these silly questions. I really don't know much<BR>> >>> about wien2k.<BR>> >>><BR>> >>> Jianfeng<BR>> >>><BR>> >>><BR>> >>> ----- Original Message -----<BR>> >>> From: Peter Blaha <PBLAHA@THEOCHEM.TUWIEN.AC.AT><BR>> >>> Date: Monday, November 7, 2005 9:52 am<BR>> >>> Subject: Re: [Wien] The orientation of EFG tensor ?<BR>> >>><BR>> >>>> Look into the scf file. There is the full tensor, the <BR>> diagonalized>>>> one as<BR>> >>>> well as the eigenvectors, which give you the direction.<BR>> >>>><BR>> >>>>> After I got the values of EFG tensors, how can I get the<BR>> >>>> orientation of V11,<BR>> >>>>> V22, and V33? In other words, what's the orientation of these<BR>> >>>> tensors with the<BR>> >>>>> crystal structure? Thanks a lot.<BR>> >>>>><BR>> >>>>> Jianfeng Zhu<BR>> >>>>> _______________________________________________<BR>> >>>>> Wien mailing list<BR>> >>>>> Wien@zeus.theochem.tuwien.ac.at<BR>> >>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<BR>> >>>>><BR>> >>>><BR>> >>>><BR>> >>>> P.Blaha<BR>> >>>> ------------------------------------------------------------<BR>> --------<BR>> >>>> ------<BR>> >>>> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 <BR>> Vienna>>>> Phone: +43-1-58801-15671 FAX: +43-1-58801-15698<BR>> >>>> Email: blaha@theochem.tuwien.ac.at WWW:<BR>> >>>> http://info.tuwien.ac.at/theochem/--------------------------<BR>> --------<BR>> >>>> ----------------------------------------<BR>> >>>> _______________________________________________<BR>> >>>> Wien mailing list<BR>> >>>> Wien@zeus.theochem.tuwien.ac.at<BR>> >>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<BR>> >>>><BR>> >>> _______________________________________________<BR>> >>> Wien mailing list<BR>> >>> Wien@zeus.theochem.tuwien.ac.at<BR>> >>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<BR>> >><BR>> >> ---<BR>> >> Travis Sefzik<BR>> >> Grandinetti Group<BR>> >> Chemistry Department<BR>> >> The Ohio State University<BR>> >> 100 W. 18th Ave.<BR>> >> Columbus, OH 43210<BR>> >><BR>> >> phone: (614) 292-8064<BR>> >> fax: (614) 292-0559<BR>> >> email: tsefzik@chemistry.ohio-state.edu<BR>> >> home: www.chemistry.ohio-state.edu/~tsefzik<BR>> >><BR>> >> _______________________________________________<BR>> >> Wien mailing list<BR>> >> Wien@zeus.theochem.tuwien.ac.at<BR>> >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<BR>> >><BR>> ><BR>> ><BR>> > -- <BR>> > Georg Madsen<BR>> > Department of Chemistry<BR>> > Aarhus University<BR>> > DK-8000 Århus C<BR>> > Denmark<BR>> > tlf (+45) 89423885<BR>> > http://www.chem.au.dk/~webuorg/gm.html<BR>> > _______________________________________________<BR>> > Wien mailing list<BR>> > Wien@zeus.theochem.tuwien.ac.at<BR>> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<BR>> ></P>