Yes, thank you. There is no problem coding--maybe I have already done
it But nevertheless I am very confused. in xtal.out it says
CELL_PARAMETERS (bohr)
4.466341244 -0.584492262 -0.546831634
-0.602509427 9.414669354 -0.206320172
0.238825493 -0.342559833 7.562254654
Yet structure state is picking up
crystal axes: (cart. coord. in units of alat)
a(1) = ( 0.733079 0.047228 -0.003184 )
a(2) = ( 0.368736 1.155686 0.136997 )
a(3) = ( 0.341320 0.680731 1.6875 )
even though it seems that the PWscfFormat
should be looking for CELL_PARAMETERS. I need to look closer but hard
to on my macair. Will have to check later, unless you understand what
is happening.
Ron
---
Ronald Cohen
Geophysical Laboratory
Carnegie Institution
5251 Broad Branch Rd., N.W.
Washington, D.C. 20015
rco...@carnegiescience.edu
office: 202-478-8937
skype: ronaldcohen
https://twitter.com/recohen3
https://www.linkedin.com/profile/view?id=163327727
On Thu, Jul 30, 2015 at 9:55 AM, David Lonie <david.lo...@kitware.com> wrote:
> On Thu, Jul 30, 2015 at 8:46 AM, Ronald Cohen <rco...@carnegiescience.edu>
> wrote:
>>
>> I can try to fix myself. Will let you know. Thanks! Ron
>
>
> That's be awesome! I'm away from my main development computer at the moment,
> so you can probably get to it faster than me :)
>
> The parsing code is in the OpenBabel project, at
> src/formats/pwscfformat.cpp, if I remember correctly.
>
> Thanks,
> Dave
>
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