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<p><font size="2">Dear Ding, </font></p>
<p><font size="2">Thank you so much for your helpful suggestions. I will definitely try it out.</font></p>
<p><font size="2">Best regards,</font></p>
<p><font size="2">Arijit</font> </p>
<p><font size="2">> Message: 1
<br />> Date: Thu, 01 Mar 2007 08:08:53 +0100
<br />> From: Xunlei Ding <ding@sissa.it>
<br />> To: pw_forum@pwscf.org
<br />> Subject: Re: [Pw_forum] Selective dynamics
<br />> Reply-To: pw_forum@pwscf.org
<br />>
<br />> Dear Arijit,
<br />>
<br />> In the file Doc/INPUT_PW, you can find these:
<br />>
<br />> ATOMIC_POSITIONS { alat | bohr | crystal | angstrom }
<br />> in all cases except calculation = 'neb' or 'smd' :
<br />> X 0.0 0.0 0.0 {if_pos(1) if_pos(2) if_pos(3)}
<br />> Y 0.5 0.0 0.0
<br />> Z 0.0 0.2 0.2
<br />> if calculation = 'neb' .OR. 'smd' :
<br />> first_image
<br />> X 0.0 0.0 0.0 {if_pos(1) if_pos(2) if_pos(3)}
<br />> Y 0.5 0.0 0.0
<br />> Z 0.0 0.2 0.2
<br />>
<br />> In which,
<br />> if_pos=1: this atom in this direction can be moved,
<br />> and if_pos=0: this atom in this direction is frozen.
<br />>
<br />> So you can write like this:
<br />> Au 1.0 0.5 0.5 1 1 0 (this Au atom can be moved in x,y directions and
<br />> frozen in z direction)
<br />>
<br />> Best regards,
<br />> Ding
<br />>
<br /></font></p>
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