<div dir="ltr"><div><div><div><div><div><div><div><div>Dear Peter Blaha Sir,<br><br></div>Thank you very much for your replay.<br><br></div>For my system there is no experimental or theoretical proof as it is a magnet. But in my calculations i got minimum energy in magnetic case with magnetic moment 1.95 bohr magneton. <br>
<br></div>I want to confirm that this magnetic moment is correct or not. For that i am using the fsm calculations.<br><br></div>I followed the step 2 procedure and i got the results like as bellow.<br><br>Magnetic moment (bohr magneton) Energy (Ry)<br>
0.0 -16590.18461593<br>0.5 -16590.18612148<br>1.0 -16590.18900235<br>1.5 -16590.19082779<br>1.9 -16590.19142097<br>1.95 -16590.19142434<br>2.0 -16590.19141282<br>2.05 -16590.19138454<br>2.10 -16590.19133936<br>
2.5 -16590.19027153<br>3.0 -16590.18587074<br>3.5 -16590.17627193<br>4.0 -16590.16408747<br><br></div><div>this shows with 1.95 magnetic moment i got minimum energy -16590.19142434 Ry.<br></div><div><br><br></div>
In my normal scf calculations with "runsp_lapw -ec 0.000001" command i got minimum energy -16590.19143942 Ry.<br><br><br></div>Is this correct? <br><br><br></div>Please give me suggestions. Is there any another procedure?. If it is please suggest me.<br>
<br></div><div>If i have to add a total energy in M=0. How to add it?.<br></div><div><br></div>Thank you very much.<br><br><br><div><div><div><br><div> <br></div></div></div></div><div class="gmail_extra"><br><br><div class="gmail_quote">
On Mon, Mar 31, 2014 at 11:20 AM, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Step 2) is the correct thing, but at least you should also add a total energy for M=0.<br>
And if the normal runsp calculation gives you the lowest total energy compared to all your fsm calculations, this is the proper solution.<br>
<br>
However: do you know WHY you want to make a fsm calculation ?<br>
<br>
The FSM method is used in 2 cases:<br>
a) The total energy of more than ONE magnetic/non-magnetic calculations is almost identical. You may see this in a normal scf calculation that it converges very slowly (or not at all) or the calculations of runsp_c and runsp (zero and finite moments) give almost the same energy.<br>
b) You obtained some solution with runsp, but you want to search for another (eg. a high-spin or low-spin) solution. In this case you have to estimate what would be the total moment of such an solution and search the corresponding M-range.<div>
<div class="h5"><br>
<br>
On 03/29/2014 01:17 PM, Peram sreenivasa reddy wrote:<br>
</div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="h5">
Dear WIEN2k,<br>
<br>
I am working on magnetic compound. For my system i<br>
got total magnetic moment 1.95 bohr magneton. Now i want to do fixed<br>
spin moment calculations.<br>
<br>
My quires are<br>
1). To do fixed spin moment calculations, first i have to initiate the<br>
calculations in spin polarized case after that i have to give the run<br>
command like "runfsm_lapw -m 1.95 -ec 0.000001".<br>
Is it correct way or give any suggestions?<br>
<br>
2). To check weather this magnetic moment is correct or not i have to<br>
take different magnetic moment values like 0.5, 1.0, 1.5, 2.0, 2.5, 3.0.<br>
For all the values i have to run scf and check the total energy for each<br>
fsm value. After this i have to plot total energy verses magnetic moment<br>
values. In this plot where i get the minimum energy for a particular fsm<br>
value, that magnetic moment value i should have to consider.<br>
Is this correct procedure?<br>
<br>
Please suggest me further.<br>
<br>
Thank you very much in advance.<br>
<br>
<br>
<br>
<br>
<br></div></div><div class="">
______________________________<u></u>_________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.<u></u>at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.<u></u>ac.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank">http://www.mail-archive.com/<u></u>wien@zeus.theochem.tuwien.ac.<u></u>at/index.html</a><br>
<br>
</div></blockquote><span class="HOEnZb"><font color="#888888">
<br>
-- <br>
<br>
P.Blaha<br>
------------------------------<u></u>------------------------------<u></u>--------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br>
Email: <a href="mailto:blaha@theochem.tuwien.ac.at" target="_blank">blaha@theochem.tuwien.ac.at</a> WWW: <a href="http://info.tuwien.ac.at/theochem/" target="_blank">http://info.tuwien.ac.at/<u></u>theochem/</a><br>
------------------------------<u></u>------------------------------<u></u>--------------</font></span><div class="HOEnZb"><div class="h5"><br>
______________________________<u></u>_________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.<u></u>at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.<u></u>ac.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank">http://www.mail-archive.com/<u></u>wien@zeus.theochem.tuwien.ac.<u></u>at/index.html</a><br>
</div></div></blockquote></div><br><br clear="all"><br><br></div></div>