Dear all,
i am getting error deposition region extends out of box ,i am not fix it
some part of my script
units metal
boundary p p p
atom_style atomic
lattice custom 3.073 a1 0.5 0.86602540 0.0 a2 -0.5 0.86602540 0.0 &
a3 0.0 0.0 3.2714 basis 0.0 0.0 0.0 basis 0.0 0.0 0.1873 &
basis 0.0 0.333334 0.25 basis 0.0 0.333334 0.4375 &
basis 0.0 0.666667 0.5 basis 0.0 0.666667 0.6875 &
basis 0.0 0.333334 0.75 basis 0.0 0.333334 0.9375
region box block 0 10 0 10 0 10
create_box 2 box
create_atoms 2 box &
region substrate block INF INF INF INF 0.34 1.3
region freeze block INF INF INF INF 0.0 0.34
region empty block INF INF INF INF 1.3 INF
delete_atoms region empty
group substrate region substrate
group freeze region freeze
fix 2 freeze setforce 0.0 0.0 0.0
change_box all boundary p p f
group depo type 1 2
region adatom block INF INF INF INF 9 10
fix 60 depo nve
fix 6 depo deposit 4000 2 500 43972 region adatom near 1.0 vz -21.0 -21.0 rate 0.003
also i have attached screen shot of error
regards,
digvijay
Dear all,
i am getting error deposition region extends out of box ,i am not able to fix it
some part of my script
units metal
boundary p p p
atom_style atomic
lattice custom 3.073 a1 0.5 0.86602540 0.0 a2 -0.5 0.86602540 0.0 &
a3 0.0 0.0 3.2714 basis 0.0 0.0 0.0 basis 0.0 0.0 0.1873 &
basis 0.0 0.333334 0.25 basis 0.0 0.333334 0.4375 &
basis 0.0 0.666667 0.5 basis 0.0 0.666667 0.6875 &
basis 0.0 0.333334 0.75 basis 0.0 0.333334 0.9375
region box block 0 10 0 10 0 10
create_box 2 box
create_atoms 2 box &
i am using npt ensemble to increse temperature to 2400 k
region substrate block INF INF INF INF 0.34 1.3
region freeze block INF INF INF INF 0.0 0.34
region empty block INF INF INF INF 1.3 INF
delete_atoms region empty
i am using npt ensemble to increse temperature to 2400 k and then am unfixing npt
group substrate region substrate
group freeze region freeze
fix 2 freeze setforce 0.0 0.0 0.0
change_box all boundary p p f
group depo type 1 2
region adatom block INF INF INF INF 9 10
fix 60 depo nve
fix 6 depo deposit 4000 2 500 43972 region adatom near 1.0 vz -21.0 -21.0 rate 0.003
is it problem with region adatom ?
also i have attached screen shot of error,
regards,
digvijay
From: Digvijay Yadav <[email protected]...>
Date: Thu, Sep 28, 2017 at 10:51 AM
Subject: deposition region extends
To: [email protected]
Dear all,
i am getting error deposition region extends out of box ,i am not able to
fix it
the error message already explains the problem.
you have defined a region to deposit atoms into, that is larger than your
box.
this is not acceptable, since you cannot deposit atoms outside the box.
axel.
The deposition region can’t be INF - just change them to EDGE.
Ray