<html><head></head><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:14px"><div id="yui_3_16_0_ym19_1_1479753660056_9219">Hi<o:p id="yui_3_16_0_ym19_1_1479753660056_9220"></o:p></div><div id="yui_3_16_0_ym19_1_1479753660056_9221">I am a PhD student and i have begun quantum-espresso soft ,recently.<o:p id="yui_3_16_0_ym19_1_1479753660056_9222"></o:p></div><div id="yui_3_16_0_ym19_1_1479753660056_9223">I saw this formula in <a href="http://www.quantum-espresso.org/users-manual/input-data-description/" title="Input data description" id="yui_3_16_0_ym19_1_1479753660056_9224" title-off="">Input data description</a> for constrained_magnetization:<o:p id="yui_3_16_0_ym19_1_1479753660056_9225"></o:p></div><div id="yui_3_16_0_ym19_1_1479753660056_9226">LAMBDA * SUM_{i} ( magnetization(i) - fixed_magnetization(i)
)**2<o:p id="yui_3_16_0_ym19_1_1479753660056_9227"></o:p></div><div id="yui_3_16_0_ym19_1_1479753660056_9228">I don’t understand how to be used this formula in quantum
espresso.<o:p id="yui_3_16_0_ym19_1_1479753660056_9229"></o:p></div><div id="yui_3_16_0_ym19_1_1479753660056_9230">For example I took 0.2 Ry
for magnetic field in my output. but I don’t know how to transfer Ry to
Tesla?<o:p id="yui_3_16_0_ym19_1_1479753660056_9231"></o:p></div><div id="yui_3_16_0_ym19_1_1479753660056_9232">I used this formula: U = μ
. B (formula 1)<o:p id="yui_3_16_0_ym19_1_1479753660056_9233"></o:p></div><div id="yui_3_16_0_ym19_1_1479753660056_9234">Is this correct?<o:p id="yui_3_16_0_ym19_1_1479753660056_9235"></o:p></div><div id="yui_3_16_0_ym19_1_1479753660056_9236">Actually I
know Total magnetization without applying magnetic field is 2.67 magneton bohra
for Fe and I know Fe can have Total magnetization =
4 , totally.<o:p id="yui_3_16_0_ym19_1_1479753660056_9237"></o:p></div><div id="yui_3_16_0_ym19_1_1479753660056_9238">Then i want to achieve
Total magnetization = 4 when I apply
Magnetic field.<o:p id="yui_3_16_0_ym19_1_1479753660056_9239"></o:p></div><div id="yui_3_16_0_ym19_1_1479753660056_9240">So for this work i
did 4 – 2.67= 1.33 magneton bohra and I put fixed_magnetization(3) = 1.33
magneton bohra and I took -0.03 Ry for magnetic field in my output.<o:p id="yui_3_16_0_ym19_1_1479753660056_9241"></o:p></div><div id="yui_3_16_0_ym19_1_1479753660056_9242">I transfered 0.03 Ry
to joule and I achieved 0.6 10^-19 joule and I transfer 1.33 magneton
bohra to joule/Tesla and I achieved 12.3 10^-24 joule/Tesla.<o:p id="yui_3_16_0_ym19_1_1479753660056_9243"></o:p></div><div id="yui_3_16_0_ym19_1_1479753660056_9244">Then I used this
formula: U = μ . B and I achieved
B = 5000 Tesla , approximately and I
think this amount is unreasonable.<o:p id="yui_3_16_0_ym19_1_1479753660056_9245"></o:p></div><div id="yui_3_16_0_ym19_1_1479753660056_9246">And if I use this
formula: u= B^2/2 μ . (formula2)<o:p id="yui_3_16_0_ym19_1_1479753660056_9247"></o:p></div><div id="yui_3_16_0_ym19_1_1479753660056_9248">I wont have
permibility for different kinds of nano particles for example Fe3o4 that I am
working on it.<o:p id="yui_3_16_0_ym19_1_1479753660056_9249"></o:p></div><div id="yui_3_16_0_ym19_1_1479753660056_9250"><o:p id="yui_3_16_0_ym19_1_1479753660056_9251"> </o:p></div><div id="yui_3_16_0_ym19_1_1479753660056_9252">And my last question
is: i did my calculation<span dir="RTL" id="yui_3_16_0_ym19_1_1479753660056_9253"></span><span dir="RTL" id="yui_3_16_0_ym19_1_1479753660056_9254"></span><span dir="RTL" style="font-family:"Arial","sans-serif";mso-ascii-font-family:Calibri;mso-ascii-theme-font:minor-latin;mso-fareast-font-family:"Times New Roman";mso-fareast-theme-font:minor-fareast;mso-hansi-font-family:Calibri;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Arial;mso-bidi-theme-font:minor-bidi;mso-bidi-language:FA" id="yui_3_16_0_ym19_1_1479753660056_9255"><span dir="RTL" id="yui_3_16_0_ym19_1_1479753660056_9256"></span><span dir="RTL" id="yui_3_16_0_ym19_1_1479753660056_9257"></span> </span>Collinear, is this correct? Or I should do my calculation
noncollinear?<o:p id="yui_3_16_0_ym19_1_1479753660056_9258"></o:p></div><div id="yui_3_16_0_ym19_1_1479753660056_9259"><br></div><div id="yui_3_16_0_ym19_1_1479753660056_9259">Please guide me.</div><div id="yui_3_16_0_ym19_1_1479753660056_9263">My phone number:
00989125535899<o:p id="yui_3_16_0_ym19_1_1479753660056_9264"></o:p></div><div id="yui_3_16_0_ym19_1_1479753660056_9084">
</div><div dir="ltr" id="yui_3_16_0_ym19_1_1479753660056_9265">My email: <a href="mailto:mems_aghaee@yahoo.com" id="yui_3_16_0_ym19_1_1479753660056_9266">mems_aghaee@yahoo.com</a> <o:p id="yui_3_16_0_ym19_1_1479753660056_9267"></o:p></div></div></body></html>