[Wien] Fwd: Wien2k18.2_Exercise not able to repeat

[Gavin Abo]

FYI, the mailing list archive is like a huge FAQ list.  The case.struct 
always having units of bohr is one of them: 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10999.html

On 11/15/2018 1:56 PM, Ashwani Kumar wrote:
> Finally got the correct EFG (3.7443 x 10^21 V/m2 against 3.74938 x 
> 10^21 V/m2) of In. I was trying this example for past two days. There 
> is typographical error in "efg2 switch" document in  case.struct file. 
> Unit mentioned is Ang., but lattice dimension values are in Bohr. 
> Searched the literature for In's lattice constants and found that unit 
> is wrongly mentioned. Then understood it is better to work in bohr 
> units to avoid any confusion.
> Problem is :
> When lattice parameters are given in bohr unit in StructGen, then 
> case.struct file have lattice parameter in bohr and units mentioned is 
> bohr.    But when lattice units are given in Ang., in StructGen, then 
> casel.struct file will have lattice parameter in bohr but unit 
> mentioned remain Ang. (value changed but not unit).
>
> In "efg switch" document, author may have given a=b=3.25 A, c=4.95 A 
> in StructGen but it get converted to bohr value in case.struct but 
> unit mentioned remained Ang. And i was using those values in Ang. unit 
> untill i got doubt over the lattice parameters mentioned in the document.
>
> thanks,
> A. Kumar