<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><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;">Hi Prithwish,<br><br>You can do it easily. From INPUT_PW:<br> X x y z {if_pos(1) if_pos(2) if_pos(3)}<br> where :<br> X Character: label of the atom as specified in ATOMIC_SPECIES<br> x, y, z Real: atomic positions<br> if_pos: Integer, optional ( default = 1 ): component i of the force for<br> this atom is multiplied by if_pos(i), which must be either 0 or 1.<br> Used to keep selected atoms and/or selected components
fixed in<br> meta-dynamics, neb, smd, MD dynamics or structural optimization<br> run.<br>I.e. like this where Al atom is supposed to be relaxed, but As atom not.<br><br>Al 0.5 0.5 0.5 1 1 1<br>...........................<br>As 0 0 .5 0 0 0<br><br>Bests,<br>Eyvaz.<br>P.S. By the way there is no need to duplicate your message.<br><br><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;">----- Original Message ----<br>From: Prithwish Nandi <pnspeaks@sify.com><br>To: pw_forum@pwscf.org<br>Sent: Thursday, April 5, 2007 1:38:55 PM<br>Subject: [Pw_forum] How to calculate the relaxation calculation by setting one of the atomic coordinate fixed???<br><br><pre>
Hi,
I want to do a relaxation calculation of a 32
atom<br>cell by keeping one atom at a fixed position and other 31 atoms to be<br>relaxed.Is it possible to do the problem by setting X-iforce,Y-iforce<br>and Z-iforce equals to 1 for 31 atoms and by not setting for the atom I<br>want to be fixed ? Or, there is some other procedures for doing the job?<br>Please help.<br><br><br> Prithwish Nandi<br> Research Scholar<br> IGCAR,<br>Kalpakkam, India<br> </pre>
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