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<DIV><FONT size=2 face=Arial>Hi,</FONT></DIV>
<DIV><FONT size=2 face=Arial></FONT> </DIV>
<DIV><FONT size=2 face=Arial>Something look like below</FONT></DIV>
<DIV><FONT size=2 face=Arial>.......</FONT></DIV>
<DIV><FONT size=2 face=Arial> starting_magnetization(1) = 0.5</FONT></DIV>
<DIV><FONT size=2 face=Arial> starting_magnetization(2) = -0.5</FONT></DIV>
<DIV><FONT size=2 face=Arial>......</FONT></DIV>
<DIV><FONT size=2 face=Arial></FONT> </DIV>
<DIV><FONT size=2 face=Arial>ATOM_SPECIES</FONT></DIV>
<DIV><FONT size=2 face=Arial>Mn1 mass_of_mn
Mn.gga.upf</FONT></DIV>
<DIV><FONT size=2 face=Arial>Mn2 mass_of_mn
Mn.gga.upf</FONT></DIV>
<DIV><FONT size=2 face=Arial></FONT> </DIV>
<DIV><FONT size=2 face=Arial>........</FONT></DIV>
<DIV><FONT size=2 face=Arial></FONT> </DIV>
<DIV><FONT size=2 face=Arial></FONT> </DIV>
<DIV><FONT size=2 face=Arial>Huiqun Zhou</FONT></DIV>
<DIV><FONT size=2 face=Arial>@Earth Sciences, Nanjing University,
China</FONT></DIV>
<DIV><FONT size=2 face=Arial></FONT> </DIV>
<BLOCKQUOTE
style="BORDER-LEFT: #000000 2px solid; PADDING-LEFT: 5px; PADDING-RIGHT: 0px; MARGIN-LEFT: 5px; MARGIN-RIGHT: 0px">
<DIV style="FONT: 10pt arial">----- Original Message ----- </DIV>
<DIV
style="FONT: 10pt arial; BACKGROUND: #e4e4e4; font-color: black"><B>From:</B>
<A title=bipulrr@gmail.com href="mailto:bipulrr@gmail.com">Bipul Rakshit</A>
</DIV>
<DIV style="FONT: 10pt arial"><B>To:</B> <A title=pw_forum@pwscf.org
href="mailto:pw_forum@pwscf.org">PWSCF Forum</A> </DIV>
<DIV style="FONT: 10pt arial"><B>Sent:</B> Monday, May 17, 2010 4:11 PM</DIV>
<DIV style="FONT: 10pt arial"><B>Subject:</B> Re: [Pw_forum] How to specify
spin for individual atoms</DIV>
<DIV><BR></DIV>Dear Baris,<BR>thanks for your kind reply. I go through the
"starting_magnetization" and the related documents. But with the help of that
flag, we can specify the magnetic moment to particular type. But if u see the
atomic co-ordinate i gave there i require the Mn1 spin up & down, and Mn2
spin up & down.<BR><BR>So that's i didnt understand how do i specify the
spins for particular atoms not with particular type.<BR><BR>
<DIV class=gmail_quote>On Mon, May 17, 2010 at 1:21 PM, O. Baris Malcioglu
<SPAN dir=ltr><<A
href="mailto:baris.malcioglu@gmail.com">baris.malcioglu@gmail.com</A>></SPAN>
wrote:<BR>
<BLOCKQUOTE
style="BORDER-LEFT: rgb(204,204,204) 1px solid; MARGIN: 0pt 0pt 0pt 0.8ex; PADDING-LEFT: 1ex"
class=gmail_quote>Dear Bipul Rakshit,<BR><BR>Please take a glance at
"starting_magnetization" under the system<BR>namelist. You can find the
relevant information in the supplied<BR>documentation
directory.<BR><BR>Best,<BR>Baris<BR><BR><BR>2010/5/17 Bipul Rakshit <<A
href="mailto:bipulrr@gmail.com">bipulrr@gmail.com</A>>:<BR>
<DIV>
<DIV></DIV>
<DIV class=h5>> Dear Users,<BR>> I am doing a system in which i have 8
Mn.<BR>> Following is the atomic positions in fractional
co-ordinate.<BR>><BR>> Mn1
0.12500000000
0.25000000000 0.27940000000
+<BR>> Mn1
0.37500000000
0.75000000000 0.72060000000
+<BR>> Mn2
0.12500000000
0.25000000000 0.74860000000
-<BR>> Mn2
0.37500000000
0.75000000000 0.25140000000
-<BR>> Mn1
0.62500000000
0.25000000000 0.27940000000
-<BR>> Mn1
0.87500000000
0.75000000000 0.72060000000
-<BR>> Mn2
0.62500000000
0.25000000000 0.74860000000
+<BR>> Mn2
0.87500000000
0.75000000000 0.25140000000
+<BR>><BR>><BR>> Now i want to specify the spin as shown by the
last column, (with + & -<BR>> signs).<BR>> So can you please
tell me what flags i have to use to specify the magnetic<BR>> spin for
particular atom.<BR>> --<BR>> Bipul Rakshit<BR>> Research
Fellow,<BR>> S N Bose Centre for Basic Sciences,<BR>> Salt
Lake,<BR>> Kolkata 700 098<BR>> India<BR>><BR></DIV></DIV>>
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clear=all><BR>-- <BR>Dr. Bipul Rakshit<BR>Research Associate,<BR>S N Bose
Centre for Basic Sciences,<BR>Salt Lake,<BR>Kolkata 700 098<BR>India<BR>
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