Helle,
I am new to abinit.
I am doing ion relaxation for a slab containing 48 Si, 35 C, 26 O and 9 H atoms.
I need to fix some of them (like 20 of Si and 18 of C and 9H).
I don't know how I should use the 'natfix' variable. It means that I don't know how to specify the fixed atoms in the code.
I would appreciate if you could help.
M Alaaii
relaxation and natfix
Moderator: bguster
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david.waroquiers
- Posts: 138
- Joined: Sat Aug 15, 2009 12:45 am
Re: relaxation and natfix
Hello,
natfix is the number of atoms that you want to fix. Then you have to tell abinit which atoms are fixed with the input array iatfix.
For example, if you have the water molecule and you want to fix the oxygen atom, you could do this :
natom 3
ntypat 2
znucl 1 8
typat 1 1 2
natfix 1
iatfix 3
if you want to fix the two hydrogen atoms, you just set
natfix 2
iatfix 1 2
Hope it helps
David
natfix is the number of atoms that you want to fix. Then you have to tell abinit which atoms are fixed with the input array iatfix.
For example, if you have the water molecule and you want to fix the oxygen atom, you could do this :
natom 3
ntypat 2
znucl 1 8
typat 1 1 2
natfix 1
iatfix 3
if you want to fix the two hydrogen atoms, you just set
natfix 2
iatfix 1 2
Hope it helps
David