Dear Prof. Steefan,<br> Thank you very much for your fruitful suggestions. Now I am able to perform as per your suggestions. The idea of determining the spin direction is excellent. <br>It means with Xcrysden, we cannot check the spin direction. Any idea about other software which identifies the spin direction.<br>
Best wishes<br>M. P. Ghimire<br><br><br><div class="gmail_quote">On Fri, Jul 6, 2012 at 4:14 PM, Stefaan Cottenier <span dir="ltr"><<a href="mailto:Stefaan.Cottenier@ugent.be" target="_blank">Stefaan.Cottenier@ugent.be</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><br>
You have to do this manually. Split the Co-block into two blocks with multiplicity 2, give them the label Co1 and Co2, increase the number of inequivalent positions from 4 to 5 (top of case.struct), do 'x sgroup', 'cp case.struct_sgroup case.struct', and finally 'instgen_lapw -ask' to give the proper moment up or down to each Co-atom. Then initialize, without allowing a new case.inst to be created.<br>
<br>
For graphical inspection by xcrysden: temporarily change one of your Co-atoms to another atom (say Mn), and display. The Co-atoms have their spin up (or dn), the Mn atoms have their spin dn (or up).<br>
<br>
Note that this is a relative direction only (one Co has its spin opposite to the other), and no absolute direction (you do not impose any direction of the moments w.r.t. the unit cell).<br>
<br>
Stefaan<div class="im"><br>
<br>
<br>
<br>
On 5/07/2012 10:15, Madhav Ghimire wrote:<br>
</div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div class="im">
Dear all wien developers and users,<br>
I intend to perform the AFM calculation for one of my selected system<br>
which has single Co atoms in unit cell. For this, I generated a<br>
supercell with (2x1x1) which generates 4 Co, 4 Sr and 8 oxygen atoms.<br></div>
With this structure file, when I initiated the initialization, *warning<br>
appears with multiplicity not equal. *<div><div class="h5"><br>
Then I initiated with the new structure (as asked by the software). The<br>
new structure is shown below:<br>
<br>
P 4<br>
RELA<br>
14.348318 7.174159 23.597208 90.000000 90.000000 90.000000<br>
-1 0.00000000 0.00000000 0.00000000<br>
4 8<br>
-1 0.50000000 0.00000000 0.00000000<br>
-1 0.25000000 0.50000000 0.50000000<br>
-1 0.75000000 0.50000000 0.50000000<br>
Co1 NPT= 781 R0=0.00005000 RMT= 1.8900 Z: 27.0<br>
1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
-2 0.00000000 0.00000000 0.35640000<br>
8 8<br>
-2 0.00000000 0.00000000 0.64360000<br>
-2 0.50000000 0.00000000 0.35640000<br>
-2 0.50000000 0.00000000 0.64360000<br>
-2 0.25000000 0.50000000 0.85640000<br>
-2 0.25000000 0.50000000 0.14360000<br>
-2 0.75000000 0.50000000 0.85640000<br>
-2 0.75000000 0.50000000 0.14360000<br>
Sr2 NPT= 781 R0=0.00001000 RMT= 2.3100 Z: 38.0<br>
1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
-3 0.00000000 0.50000000 0.00000000<br>
8 8<br>
-3 0.25000000 0.00000000 0.00000000<br>
-3 0.50000000 0.50000000 0.00000000<br>
-3 0.75000000 0.00000000 0.00000000<br>
-3 0.25000000 0.00000000 0.50000000<br>
-3 0.00000000 0.50000000 0.50000000<br>
-3 0.75000000 0.00000000 0.50000000<br>
-3 0.50000000 0.50000000 0.50000000<br>
O 3 NPT= 781 R0=0.00010000 RMT= 1.6800 Z: 8.0<br>
1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
-4 0.00000000 0.00000000 0.15920000<br>
8 8<br>
-4 0.00000000 0.00000000 0.84080000<br>
-4 0.50000000 0.00000000 0.15920000<br>
-4 0.50000000 0.00000000 0.84080000<br>
-4 0.25000000 0.50000000 0.65920000<br>
-4 0.25000000 0.50000000 0.34080000<br>
-4 0.75000000 0.50000000 0.65920000<br>
-4 0.75000000 0.50000000 0.34080000<br>
O 4 NPT= 781 R0=0.00010000 RMT= 1.6800 Z: 8.0<br>
1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
0<br>
~<br>
<br>
Now my question is, within this structure file,<br></div></div>
(i) How to flip the spins in *instgen_lapw* from the positions as there<div class="im"><br>
is only single Co atoms with 8 positions.<br></div>
(ii) How can we check the directions of provided spins in xcrysden*<br>
<br>
*By the way, I also tried to run without allowing the new structure<div class="im"><br>
file. Then it gives an error when I run dstart. The error are Rotdef not<br>
defined.<br>
<br>
Pls help me to solve this issue.<br>
Thanks in advance<br>
<br>
M. P. Ghimire<br>
NIMS<br>
<br>
<br>
<br></div>
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</blockquote>
<br>
<br>
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</blockquote></div><br><br clear="all"><br>-- <br>M. P. Ghimire<br><br>