Dear Paolo et co,
Indeed that appears to be the problem (based on private mails with
Leong), with the newest version of XCrysDen on Ubuntu 1.5.53; I just
misunderstood Leong's initial mail, I thought the error appeared when
visualising the _output_ file - there have been these issues already
earlier, I have not tried if the newer versions of XCrysDen understands
the syntax like "1/3" (instead of "0.333333333333") in the coordinate
section, for example. "If in doubt, use the output, as that is the
ultimate result anyway"?
Greetings and thank you Paolo for the confirmation, :)
apsi
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
Ari Paavo Seitsonen / [email protected] / http://www.iki.fi/~apsi/
Ecole Normale Supérieure (ENS), Département de Chimie, Paris
Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935
On Sat, 27 Jun 2015, Paolo Giannozzi wrote:
My hypothesis: option "angstrom" to CELL_PARAMETER is relatively recent.
Older versions of xcrysden might not know about it
Paolo
On Sat, Jun 27, 2015 at 2:34 PM, Ari P Seitsonen <[email protected]>
wrote:
Dear Leong,
If I am not horribly wrong, indeed 15/20/35 Ångströms are
indeed used; the values in the output of pw.x are just always in
units of Bohr radii. Would this explain your observation?
Another option would be to define
ibrav = 8
a = 15
b = 20
c = 25
as the values of 'a', 'b' and 'c' are always in Ångströms. I
tried with QE 5.1.2 and no matter which input I used, indeed the
values are taken and used as Å. What do you mean with "all the
value that I defined...", where do you see Bohr in XCrysDen?
Hopefully this clarified something. :)
Greetings from Sunny Montrouge,
apsi
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*
=-
Ari Paavo Seitsonen / [email protected] /
http://www.iki.fi/~apsi/
Ecole Normale Supérieure (ENS), Département de Chimie, Paris
Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935
On Sat, 27 Jun 2015, Leong Jun Xing wrote:
Dear all
I am currently dealing with molecule in relax
calculations. I choose ibrav =
0 and define the cell parameters by myself. Is that
impossible to define the
cell parameter in angstrom? I try to define my cell
parameter as below:
CELL_PARAMETERS angstrom
15.000 0.000 0.000
0.000 20.000 0.000
0.000 0.000 25.000
However, all the value that I defined is shown in
bohr in xcrysden. Wish to
receive your reply soon.
Thank you
Regards
Leong
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Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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