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Dear Davide,
The structure is gamma (tetragonal symmetry) according to J. Chem. Phys. 44,
3348 (1966), all borons are tetrahedrally coordinated to oxygen. Convention is
ok. i think.
There might be some confusion in the literature indeed. I will re-check for
other system ans report asap.
Dear Paolo,
Thanks for your answer.
I will go with ld1/5.0 to also generate the PSPs in
the v.1 UPF format; the virtual.x program being
able to only deal with v.1 UPF.
All the best,
Max
On 12. 09. 12 14:12, Paolo Giannozzi wrote:
> On Sep 12, 2012, at 13:29 , Lat?vi Max LAWSON DAKU wrote:
>
>>
>> I looked in the PW_forum and found two threads, but they had no solutions:
>> http://www.democritos.it/pipermail/pw_forum/2008-November/010604.html
>> http://www.democritos.it/pipermail/pw_forum/2011-March/019851.html
> but there is a hint:
> "try to increase the VERY VERY SAFE RANGE to 3
://www.democritos.it/pipermail/pw_forum/attachments/20120912/e0bf000f/attachment-0001.htm
On Sep 12, 2012, at 13:29 , Lat?vi Max LAWSON DAKU wrote:
> It seems that the upf_v1_format switch is no more available
> for ld1/5.0.1 though it is still for ld1/5.0. Is this correct ?
it is. The pseudopotential file will be generated into v.2 UPF format.
P.
---
Paolo Giannozzi, Dept of
Dear QE users and developpers,
It seems that the upf_v1_format switch is no more
available for ld1/5.0.1 though it is still for ld1/5.0. Is
this correct ? Or should I use an other option ?
Thanks in advance for your answer.
Best,
Max
--
Latevi Max LAWSON DAKU
Universite de Geneve -
Dear Zibi,
could you check with me whether your crystal is the gamma
phase? experiments report Cq=0.042 MHz and eta=0.0 (Vorotilova,
Dmitrieva and Samoson, 1987). B is an nearly cubic environment
and the tetragonal symmetry should yield an axial tensor, hence
vanishing eta.
Anyway, I