Hello,
Just edit "constr.f" and kill the force on every atom whose
position you want to fix, like this
fa(1:3,ia)=0.0 ; ntcon= ntcon + 1
Best,
Roberto
On Sat, 1 Sep 2012, [email protected] wrote:
Thank you for your reply,
This option requires implementation in the "constr.f" file, it can not be
activated by using position keyword in the input file, if you edit the
"constr.f" file and you find this option implemented there, can you please
send it to me,
again thank you for your reply,
regards,
sufian alnemrat
dear sufian alnemrat,
you can use this command
"position #the number of atom in appropriate layer# " in your input file
to make such constraints ,
plz study page 87 of siesta-manuall
________________________________
From: "[email protected]" <[email protected]>
To: [email protected]
Sent: Saturday, September 1, 2012 3:46 PM
Subject: [SIESTA-L] Constraints
Dear Users
I am using siesta-3.0-rc2 version, I tried to add position constraints to
the "constr.f" file to fix the bottom layer of ZnO slap but continuously i
get errors in constr.f during recompilation, does anyone who implemented
that successfully for a similar case or for general fix atoms position
case share his implementation, thank you in advance
best regards,
sufian alnemrat
