<div class="gmail_quote">On Sat, Oct 20, 2012 at 2:06 PM, N H Joshi <span dir="ltr"><<a href="mailto:niharikaj@students.iiserpune.ac.in" target="_blank">niharikaj@students.iiserpune.ac.in</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<br><div class="gmail_quote"><div><div><div style="font-size:12pt;font-family:times new roman,new york,times,serif"><div style="font-family:times new roman,new york,times,serif;font-size:12pt"><div style="font-family:times new roman,new york,times,serif;font-size:12pt">
<div><div><div style="font-size:12pt;font-family:times new roman,new york,times,serif"><div style="font-style:normal;font-size:16px;background-color:transparent;font-family:times new roman,new york,times,serif">&control<br>
calculation = 'relax'<br> prefix='Ni',<br> tprnfor = .true.<br> pseudo_dir = '.',<br> outdir='.'<br> wf_collect=.true.<br> /<br> &system<br> ibrav= 0,<br>
nat= 7, ntyp= 2,<br></div></div></div></div></div></div></div></div></div></div></blockquote><div>you have two types ...or one type of atoms ?</div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div class="gmail_quote"><div><div><div style="font-size:12pt;font-family:times new roman,new york,times,serif"><div style="font-family:times new roman,new york,times,serif;font-size:12pt"><div style="font-family:times new roman,new york,times,serif;font-size:12pt">
<div><div><div style="font-size:12pt;font-family:times new roman,new york,times,serif"><div style="font-style:normal;font-size:16px;background-color:transparent;font-family:times new roman,new york,times,serif"> ecutwfc =35<br>
ecutrho =360,<br> occupations='smearing',<br> smearing='mv',<br> degauss=0.01,<br> nspin=2<br> starting_magnetization(1)=1.0<br></div></div></div></div></div></div></div></div></div></div>
</blockquote><div>this is magnetization for one type of atom i.e. Ni. </div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div class="gmail_quote"><div><div><div style="font-size:12pt;font-family:times new roman,new york,times,serif">
<div style="font-family:times new roman,new york,times,serif;font-size:12pt"><div style="font-family:times new roman,new york,times,serif;font-size:12pt"><div><div><div style="font-size:12pt;font-family:times new roman,new york,times,serif">
<div style="font-style:normal;font-size:16px;background-color:transparent;font-family:times new roman,new york,times,serif"> /<br> &electrons<br>
conv_thr =
1.0d-8<br> mixing_beta = 0.2<br> mixing_mode='local-TF'<br>/<br>&IONS<br>/<br>ATOMIC_SPECIES<br> Ni 58.6931 Ni.pbe-nd-rrkjus.UPF<br>ATOMIC_POSITIONS (angstrom)<br>Ni 0.000000000 0.000000000 0.000000000 0 0 0<br>
Ni 2.779543930 -0.744776550 2.034767380 0 0 0<br>Ni 1.389771960 -0.372388280 4.069534750 0 0 0<br>Ni 0.000000000 0.000000000 6.045464932<br>Ni 2.779543930 -0.744776550 8.022097250<br>
Ni 1.389771889 -0.372388192 9.991374018<br></div></div></div></div></div></div></div></div></div></div></blockquote><div><br></div><div>if you have two types of atoms then specify two types of atoms..</div><div>
</div><div><br></div><div>regards,</div><div>Sonu</div><div>IITD</div><div><br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div class="gmail_quote"><div><div>
<div style="font-size:12pt;font-family:times new roman,new york,times,serif"><div style="font-family:times new roman,new york,times,serif;font-size:12pt"><div style="font-family:times new roman,new york,times,serif;font-size:12pt">
<div><div><div style="font-size:12pt;font-family:times new roman,new york,times,serif"><div style="font-style:normal;font-size:16px;background-color:transparent;font-family:times new roman,new york,times,serif">K_POINTS {automatic}<br>
12 12
1 1 1 1<br>CELL_PARAMETERS {hexagonal}<br>3.330000000 -3.330000000 0.00000000<br>4.54886459 1.218864589 0.00000000<br>0.0000000000 0.0000000000 44.0<br><br></div><div style="font-style:normal;font-size:16px;background-color:transparent;font-family:times new roman,new york,times,serif">
Please tell me where I am doing wrong?<br></div><div style="font-style:normal;font-size:16px;background-color:transparent;font-family:times new roman,new york,times,serif"><br></div><div style="font-style:normal;font-size:16px;background-color:transparent;font-family:times new roman,new york,times,serif">
-Niharika Joshi</div><div style="font-style:normal;font-size:16px;background-color:transparent;font-family:times new roman,new york,times,serif"> Project student,</div><div style="font-style:normal;font-size:16px;background-color:transparent;font-family:times new roman,new york,times,serif">
Indian Institute of Science Education and Research, Pune.</div></div></div></div></div></div></div></div></div><span><font color="#888888"><br clear="all"><br><br>
</font></span></div><br><br clear="all"><br><br><br>
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