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-boun...@zeus.theochem.tuwien.ac.at> on behalf of Xavier Rocquefelte
<xavier.rocquefe...@univ-rennes1.fr>
Sent: Thursday, June 4, 2020 9:28 AM
To: wien@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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