<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.01 Transitional//EN">
<html>
<head>
<meta content="text/html; charset=ISO-8859-1"
http-equiv="Content-Type">
<title></title>
</head>
<body bgcolor="#ffffff" text="#000000">
Thank for your suggestions.<br>
Yes, as you suggests I could work with the rutile structure.<br>
I did not know how to automatically split the oxygen atoms in this
structure without changeing to Cmmm structure. <br>
Now I found that 'nn' does it, while 'sgroup' splits the O atoms and
changes the structure to Cmmm at the same time.<br>
<br>
I used the new afmimput and it does not seem to work<br>
<br>
I tried in the antiferromagnetic 'rutile'.struct:<br>
<br>
a a c, 90 90 90<br>
Cr1 0 0 0<br>
Cr2 .5 .5 .5<br>
O1 b b 0<br>
-b -b 0<br>
O2 .5+b .5-b .5<br>
.5-b .5+b .5<br>
with b~0.3<br>
<br>
Title
<br>
7.558908 7.558908 5.669181 90.000000 90.000000
90.000000 <br>
Cr1 -4: X=0.00000000 Y=0.00000000 Z=0.00000000<br>
O1 -3: X=0.30000000 Y=0.30000000 Z=0.00000000<br>
-3: X=0.70000000 Y=0.70000000 Z=0.00000000<br>
O2 -2: X=0.80000000 Y=0.20000000 Z=0.50000000<br>
-2: X=0.20000000 Y=0.80000000 Z=0.50000000<br>
Cr2 -1: X=0.50000000 Y=0.50000000 Z=0.50000000<br>
8 NUMBER OF SYMMETRY OPERATIONS<br>
(obviously modified *.struct to show the atomic positions, and I
reordered the atoms)<br>
with:<br>
<br>
14<br>
1 0 0 0.50000000<br>
0 -1 0 0.50000000<br>
0 0 1 0.50000000<br>
<br>
I also tried with the Cmmm structure.<br>
<br>
El 31/10/11 02:59, Peter Blaha escribió:
<blockquote cite="mid:4EAE6365.2090406@theochem.tuwien.ac.at"
type="cite">First: the automatic mode using case.struct_supergroup
will not work if you <br>
change the lattice type. <br>
Although sgroup suggests the new spacegroup Cmmm, there is actually no
need to <br>
follow this advise, but you can do the initialization also in the
original <br>
P lattice and use the standard rutile struct file as supergroup file. <br>
<br>
Secondly, this is a case with a non-unity "local-rotation-matrix" and I
suspected <br>
for some time that there is a problem. I guess, the code should simply <br>
neglect the rotloc and testing this in your example seems to work. <br>
<br>
I attach a modified afminput.f routine, where I set rotloc to the
identity. <br>
Please verify, that runafm and runsp give the same results! <br>
<br>
Regards <br>
<br>
Am 28.10.2011 22:09, schrieb Pablo de la Mora: <br>
<blockquote type="cite">I have tried an antiferromagnetic calculation
on the rutile structure and it does not seem to work: <br>
the structure is: <br>
(CrO2 is not antiferromagnetic, and the parameters I use are not
precise, I erased some lines) <br>
<br>
Title <br>
CXY LATTICE,NONEQUIV.ATOMS: 4 65 Cmmm <br>
MODE OF CALC=RELA unit=ang <br>
10.689910 10.689910 5.669181 90.000000 90.000000 90.000000 <br>
ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000 <br>
MULT= 1 ISPLIT= 8 <br>
Cr1 NPT= 781 R0=0.00005000 RMT= 1.69 Z: 24.0 <br>
---------------- <br>
ATOM 2: X=0.00000000 Y=0.30000000 Z=0.00000000 <br>
MULT= 2 ISPLIT= 8 <br>
2: X=0.00000000 Y=0.70000000 Z=0.00000000 <br>
O 1 NPT= 781 R0=0.00010000 RMT= 1.50 Z: 8.0 <br>
--------------------------------- <br>
ATOM 3: X=0.20000000 Y=0.00000000 Z=0.50000000 <br>
MULT= 2 ISPLIT= 8 <br>
3: X=0.80000000 Y=0.00000000 Z=0.50000000 <br>
O 2 NPT= 781 R0=0.00010000 RMT= 1.50 Z: 8.0 <br>
---------------------------- <br>
ATOM 4: X=0.00000000 Y=0.50000000 Z=0.50000000 <br>
MULT= 1 ISPLIT= 0 <br>
Cr2 NPT= 781 R0=0.00005000 RMT= 1.69 Z: 24.0 <br>
---------------------------------- <br>
8 NUMBER OF SYMMETRY OPERATIONS <br>
<br>
Then I join Cr1 and Cr2, O1 and O2 and put Cxy (to keep the same
crystal structure but with no antiferromagnetic order): <br>
<br>
Title <br>
CXY LATTICE,NONEQUIV.ATOMS: 2 <br>
MODE OF CALC=RELA unit=ang <br>
10.689910 10.689910 5.669181 90.000000 90.000000 90.000000 <br>
ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 <br>
MULT= 2 ISPLIT= 8 <br>
-1: X=0.00000000 Y=0.50000000 Z=0.50000000 <br>
Cr NPT= 781 R0=0.00005000 RMT= 1.69 Z: 24.0 <br>
------------------ <br>
ATOM -2: X=0.00000000 Y=0.30000000 Z=0.00000000 <br>
MULT= 4 ISPLIT= 8 <br>
-2: X=0.00000000 Y=0.70000000 Z=0.00000000 <br>
-2: X=0.20000000 Y=0.00000000 Z=0.50000000 <br>
-2: X=0.80000000 Y=0.00000000 Z=0.50000000 <br>
O NPT= 781 R0=0.00010000 RMT= 1.50 Z: 8.0 <br>
------------------ <br>
16 NUMBER OF SYMMETRY OPERATIONS <br>
------------------- <br>
12 <br>
0 1 0 0.00000000 <br>
1 0 0 0.50000000 <br>
0 0 1 0.50000000 <br>
--------------------------- <br>
<br>
I try this operation #12 and I get a blank <br>
<br>
'<>.inclmcopy' <br>
<br>
In other antiferromagnetic systems it seems to work. <br>
<br>
<br>
<br>
_______________________________________________ <br>
Wien mailing list <br>
<a class="moz-txt-link-abbreviated"
href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a>
<br>
<a class="moz-txt-link-freetext"
href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a>
<br>
</blockquote>
<br>
<pre wrap=""><fieldset class="mimeAttachmentHeader"></fieldset>
_______________________________________________
Wien mailing list
<a class="moz-txt-link-abbreviated"
href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a>
<a class="moz-txt-link-freetext"
href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a>
</pre>
</blockquote>
<br>
</body>
</html>