Hi, Paolo,
Thank you very much.
I really did not notice this change in versions.
Best Regards,
--
GAO Zhe, Dr.,
Research Engineer,
Gypsum Activity R - Asia,
Saint-Gobain Research Shanghai Co., Ltd.,
No. 55, Wenjing-road, Minhang-district, Shanghai, China,
Tel: +86-21-5475-7251
At 2016-12-23
>From the Doc/release-notes file:
New in 5.1.1 version:
[..]
* Added possibility to provide structure via space-group number and
Wyckoff positions
---
(5.1.1 was released 2 years ago). Related variables are "space_group" and
the "crystal_sg" option for ATOMIC_POSITIONS. They are
Hi, Paliwal,
You may use the small tool - spacegroup - in ELK package to convert space group
number to ibrav=0 + CELL_PARAMETERS set.
Or, you could also choose the small code - cif2cell - to complete the space
group number to the format PWscf uses.
Kind Regards,
--
GAO Zhe, Dr.,
Research
Hi
how to provide crustal space group number (eg 216 for zinc blende type)
instead of *ibrav* lebel.
--
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