GeometryConstraints
Mary Ebrahimi <[email protected]> Tue, 21 Apr 2015 22:54:24 -0400
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--===============2400880849364804374== Content-Type: multipart/alternative; boundary=047d7bb04ae4daaf8d05144747d4 --047d7bb04ae4daaf8d05144747d4 Content-Type: text/plain; charset=UTF-8 Hello Siesta users, I have used the below tag to constrain some of the coordinates, i.e. atom 1 to atom 4, of a molecule. The coordinates are given in cartesian. The .out file does not show any sign if the tag has been applied at all since all the atomic coordinates have been changing during the optimization. I'd appreciate if you could give me your advice. Thank you! *%block GeometryConstraints* * position from -1 to -4 1.0 1.0 1.0 * *%endblock GeometryConstraints* --047d7bb04ae4daaf8d05144747d4 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable <div dir=3D"ltr">Hello Siesta users,<div>I have used the below tag to const= rain some of the coordinates, i.e. atom 1 to atom 4, of a molecule. The coo= rdinates are given in cartesian.</div><div>The .out file does not show any = sign if the tag has been applied at all since all the atomic coordinates ha= ve been changing during the optimization.</div><div>I'd appreciate if y= ou could give me your advice.</div><div>Thank you!</div><div><br></div><div= ><b>%block GeometryConstraints</b></div><div><b>=C2=A0 position from -1 to = -4 =C2=A01.0 1.0 1.0=C2=A0</b></div><div><b>%endblock GeometryConstraints</= b></div></div> --047d7bb04ae4daaf8d05144747d4-- --===============2400880849364804374== Content-Type: text/plain; charset="us-ascii" MIME-Version: 1.0 Content-Transfer-Encoding: 7bit Content-Disposition: inline _______________________________________________ Gossip mailing list https://www.mail-archive.com/gossip-piJqB+B6DfPJghKJT/[email protected] https://www.mail-archive.com/cgi-bin/mailman/options/gossip --===============2400880849364804374==--