[Wien] Structure optimization of Beta -Sn

[Peter Blaha]

As far as I know, cif2struct supports only the official names of the 230 
space groups as listed eg. at the Bilbao cryst. server, but not the 
(older ??)  _space_group_name_H-M_alt    convention.

For SG # 141 only I41/amd  is supported.

Only for low symmetry SGs with different setting, more than one name is 
supported, eg.
              50, 8,3,'Pban    ','-P-2zab;-2xb                  ', &
              50, 8,3,'Pncb    ','-P-2xbc;-2yc                  ', &
              50, 8,3,'Pcna    ','-P-2yca;-2za                  '/

As far as I know, for parsing the cif files official subroutines from 
IUCR were used, but maybe they have been updated by now or only a subset 
was used or this cif file does not obey the standard.


Am 04.06.2020 um 10:00 schrieb Tran, Fabien:
> With your modified cif file, I obtain at the end of init_lapw a struct file which has two atoms per cell. Since there is no atoms at the corners, it is visually not 100% clear that it is the correct beta-Sn, but I guess it is (?).
> 
> I am wondering where the problem with original cif file comes from. From cif2struct or a non-conventional format of the cif file? Maybe Peter knows.
> 
> ________________________________________
> From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Xavier Rocquefelte <xavier.rocquefelte at univ-rennes1.fr>
> Sent: Thursday, June 4, 2020 9:28 AM
> To: wien at zeus.theochem.tuwien.ac.at
> Subject: Re: [Wien] Structure optimization of Beta -Sn
> 
> Indeed, I used the one from VESTA! Yesteray night I was working in
> parallel ;)
> 
> Here is the file I previously sent with modification by hand ... the cif
> format was not totally supported by cif2struct.
> 
> Regards
> 
> Xavier
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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