Dear Users
I’m trying to repoducir potential Sn (meam) of Baskes “Jose F Aguilar, R Ravelo and MI Baskes, Modelling Simul. Mater. Sci Eng 8 (2000) 335-344.” I get to play the result of the energy of vacancy formation for Sn-Beta (Ti4), But I can not get the energy of vacancy formation of the Sn-Alpha (diamond structure) obtained Baskes with DYNAMO.
these are the results I get with LAMMMPS and these are the Baskes.
Sn-Beta (tI4) LAMMPS (64 atoms in the cell**)**
Efv = 1.095818971 eV
Sn-Beta (tI4) DYNAMO (64 atoms in the cell) Baskes
Efv = 1.519468205 eV
Sn-Alpha (Diamond) LAMMPS (64 atoms in the cell**)**
**Efv =**2.083919877 eV
Sn-Beta (tI4) DYNAMO (64 atoms in the cell) Baskes
Efv = 2.152280111 eV
Should I modify any file in order to reproduce the results of Baskes?
The potential use for the calculation was as follows:
library.meam
elt lat z ielement atwt
alpha b0 b1 b2 b3 alat esub asub
t0 t1 t2 t3 rozero ibar
‘Sn’ ‘fcc’ 12 50 118.7106.2 6.2 6.0 6.0 6.0 4.864894655 3.08 1.0
1 4.5 6.5 -0.183 1.0 3
Sn.meam
pure Sn parameters
re(1,1) = 3.44
nn2(1,1) = 1
rho0(1) = 1.0
attrac(1,1) = 0
repuls(1,1) = 0
Cmin(1,1,1) = 0.8
delr = 0.1
rc = 5.0
augt1 = 1
I appreciate any information I can provide
regards
Dear Users
correction previous email, “Sn-beta Efv lammps”
I’m trying to repoducir potential Sn (meam) of Baskes “Jose F Aguilar, R Ravelo and MI Baskes, Modelling Simul. Mater. Sci Eng 8 (2000) 335-344.” I get to play the result of the energy of vacancy formation for Sn-Beta (Ti4), But I can not get the energy of vacancy formation of the Sn-Alpha (diamond structure) obtained Baskes with DYNAMO.
these are the results I get with LAMMMPS and these are the Baskes.
Sn-Beta (tI4) LAMMPS (64 atoms in the cell**)**
Efv = 1.521492291 eV
Sn-Beta (tI4) DYNAMO (64 atoms in the cell) Baskes
Efv = 1.519468205 eV
Sn-Alpha (Diamond) LAMMPS (64 atoms in the cell**)**
**Efv =**2.083919877 eV
Sn-Beta (tI4) DYNAMO (64 atoms in the cell) Baskes
Efv = 2.152280111 eV
Should I modify any file in order to reproduce the results of Baskes?
The potential use for the calculation was as follows:
library.meam
elt lat z ielement atwt
alpha b0 b1 b2 b3 alat esub asub
t0 t1 t2 t3 rozero ibar
‘Sn’ ‘fcc’ 12 50 118.7106.2 6.2 6.0 6.0 6.0 4.864894655 3.08 1.0
1 4.5 6.5 -0.183 1.0 3
Sn.meam
pure Sn parameters
re(1,1) = 3.44
nn2(1,1) = 1
rho0(1) = 1.0
attrac(1,1) = 0
repuls(1,1) = 0
Cmin(1,1,1) = 0.8
delr = 0.1
rc = 5.0
augt1 = 1
I appreciate any information I can provide
regards
The MEAM in LAMMPS is a faithful implementation
of the original Baskes work. Greg may wish to comment
on what can go wrong.
Steve
Dear Crispulo,
with Greg Wagner, we introduced several LAMMPS modifications/flags to
match Dynamo results. You can compare your parameters with those of
our Al, Si, Mg, Cu, Fe MEAM potential - it is included in recent
LAMMPS and also in the NIST database.
Try setting
ibar=-5
in the "library.meam".
Also, set the following flags in the "Sn.meam" file:
ialloy=1
augt1=0
emb_lin_neg=1
bkgd_dyn=1
Check if these are set in accord with Dynamo:
rc = 5.0
delr=0.25658351
Best,
-Bohumir