Hi
I am making a biometallic surface to absorb an organic molecule, first I opt
only the biometallic slab structure and then adsorb the molecule on it. My
metals are platinum and tin, but unfortunately, when relaxing the adsorption
structure, the tin atoms are separated from the composition, and I don't know
why. I have done the same calculations for platinum with other metals instead
of tin and have not observed this problem.
Thanks for any advice.
I am attaching the image of the structure after relaxation and input
calculations.
--khouini fahime,PH.D student
physical chemistry, university of zanjan
&CONTROL
calculation = "relax"
restart_mode='from_scratch',
prefix='Pt-Sn',
disk_io = 'high' ,
verbosity = 'high' ,
tstress = .true. ,
tprnfor = .true. ,
forc_conv_thr = 1.94469e-03
etot_conv_thr = 1.0000000000d-04
nstep=200
/
&SYSTEM
ibrav = 0
nat = 75
nspin = 2
ntyp = 5
occupations= "smearing",
smearing= 'methfessel-paxton',
degauss=0.02,
ecutwfc=30,
ecutrho=240,
starting_magnetization(1) = 3.1250000000d-01
starting_magnetization(2) = 2.9411764706d-01
nosym=.true.
/
&ELECTRONS
conv_thr = 1.00000e-07
electron_maxstep = 300
mixing_beta = 3.00000e-01
mixing_mode = "local-TF"
/
&IONS
ion_dynamics = "bfgs"
/
K_POINTS {automatic}
3 3 1 0 0 0
CELL_PARAMETERS {angstrom}
10.922466325 -0.000000001 0.000000000
-5.461233163 9.459132775 0.000000000
0.000000000 0.000000000 18.000000000
ATOMIC_SPECIES
Pt 195.07800 pt_pbe_v1.4.uspp.F.UPF
Sn 118.71000 Sn_pbe_v1.uspp.F.UPF
H 1.00784 H.pbe-rrkjus_psl.1.0.0.UPF
O 15.999 O.pbe-n-kjpaw_psl.0.1.UPF
C 12.0107 C.pbe-n-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS {angstrom}
...
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