Hi,
I want to remind everyone that it is important to use the mailing
list. I do not feel that I am obligated to answer questions about the
software that come to me by any other channel, particularly when I do
not have a personal relationship with the person asking the question.
That said, I am forwarding this fellow's question to the mailing list
and providing an answer.
Thitipong, this is a case of GIGO.
According to Acta Cryst. (1972). B28, 3102-3103 (the reference I found
for Cr23C6):
The crystal structure of chromium carbide, C r 2 3 C 6 , has
been described as cubic, space group Fm3m, 4Cr (I) in (a)
(000), 8Cr (II) in (c) (l-lq:), 48Cr (III) in (h) (Oxx), x=
0.165, 32Cr (IV) in (f) (xxx), x=0.385, 24C in (e) (x00),
x=0-275 (Westgren, 1933) on the basis of X-ray single
crystal and powder diffraction data. We have confirmed
this structure and determined the atom positions more
precisely by a neutron diffraction study of a powder sample.
Using those coordinates, I have no problem running atoms and feff.
The structure is a bit strange -- I guess this is more like a metal
than a carbide -- but it seems consistent with the paper after a
cursory inspection.
According to http://www.crystallography.net/cod/1009019.html, the
space group for Cr7C3 is P M C N. Atoms and feff run fine with this
input data.
Some hints on asking questions that so you'll get the answers you are
looking for:
http://bruceravel.github.com/demeter/pods/bugs.pod.html
http://bruceravel.github.com/demeter/pods/help.pod.html
B
-------- Forwarded Message --------
Subject: FEFF trouble help me please !!!!
Resent-Date: Fri, 3 Jul 2015 04:25:57 +0000
Resent-From: bruce.ravel@nist.gov
Date: Fri, 3 Jul 2015 11:33:12 +0700
From: Thitipong Po-Kloy