# consultation on the monoclinic structure.

Dear all

I want to make a calculation of static molecular structure in a monoclinic (perfect). I was reading the manual to create the structure from the monoclinic to triclinic.

The monoclinic structure (perfect) I want to model has 44 atoms, take a 1x1x1 block for the minimization of the perfect network. But note that this minimization takes much about 6000 steps, and did increase the delay block more, which makes me think there is something wrong in creating the structure moniclinica but I can not see …

I appreciate any information you can give me to solve if problem.
attached input I am using

regards

# structure Cu6Sn5(mC44,Cu6Sn5) <----

units metal

boundary p p p

atom_style atomic
neighbor 3.0 bin
neigh_modify delay 5
atom_modify map array sort 0 0.0

# equil. latt exp. param.: a=11.036 A, b=7.288A, c=9.841, A B=98.81°

variable a equal 11.036
variable boa equal 0.660384197
variable c1oa equal 0.881197226
variable c2oa equal -0.136574026

# Datos de la estructura bct, en funcion de los parametros

lattice custom a & a1 1.0 0.0 0.0 & a2 0.0 {boa} 0.0 &
a3 {c2oa} 0.0 {c1oa} &
basis 0.000 0.000 0.000 &
basis 0.000 0.160 0.250 &
basis 0.101 0.473 0.202 &
basis 0.306 0.504 0.610 &
basis 0.000 0.000 0.500 &
basis 0.000 0.840 0.750 &
basis 0.899 0.473 0.298 &
basis 0.899 0.527 0.798 &
basis 0.101 0.527 0.702 &
basis 0.694 0.504 0.890 &
basis 0.694 0.496 0.390 &
basis 0.306 0.496 0.110 &
basis 0.500 0.500 0.000 &
basis 0.500 0.660 0.250 &
basis 0.601 0.973 0.202 &
basis 0.806 0.004 0.610 &
basis 0.500 0.500 0.500 &
basis 0.500 0.340 0.750 &
basis 0.399 0.973 0.298 &
basis 0.399 0.027 0.798 &
basis 0.601 0.027 0.702 &
basis 0.194 0.004 0.890 &
basis 0.194 0.996 0.390 &
basis 0.806 0.996 0.110 &
basis 0.391 0.162 0.529 &
basis 0.000 0.799 0.250 &
basis 0.285 0.655 0.358 &
basis 0.609 0.162 0.971 &
basis 0.609 0.838 0.471 &
basis 0.391 0.838 0.029 &
basis 0.000 0.201 0.750 &
basis 0.715 0.655 0.142 &
basis 0.715 0.345 0.642 &
basis 0.285 0.345 0.858 &
basis 0.891 0.662 0.529 &
basis 0.500 0.299 0.250 &
basis 0.785 0.155 0.358 &
basis 0.109 0.662 0.971 &
basis 0.109 0.338 0.471 &
basis 0.891 0.338 0.029 &
basis 0.500 0.701 0.750 &
basis 0.215 0.155 0.142 &
basis 0.215 0.845 0.642 &
basis 0.785 0.845 0.858

# Construye la supercelda o bloque de simulacion

variable blk1 equal 0.87
variable blk2 equal 1.0
variable blk3 equal 1.0
variable xy0 equal 0.0
variable xz0 equal -0.1531583*\${blk3}
variable yz0 equal 0.0

region zona1 prism 0 {blk1} 0 {blk2} 0 {blk3} {xy0} {xz0} {yz0}
create_box 2 zona1
create_atoms 2 box &
basis 1 1 basis 2 1 basis 3 1 basis 4 1 &
basis 5 1 basis 6 1 basis 7 1 basis 8 1 &
basis 9 1 basis 10 1 basis 11 1 basis 12 1 &
basis 13 1 basis 14 1 basis 15 1 basis 16 1 &
basis 17 1 basis 18 1 basis 19 1 basis 20 1 &
basis 21 1 basis 22 1 basis 23 1 basis 24 1 &
basis 25 2 basis 26 2 basis 27 2 basis 28 2 &
basis 29 2 basis 30 2 basis 31 2 basis 32 2 &
basis 33 2 basis 34 2 basis 35 2 basis 36 2 &
basis 37 2 basis 38 2 basis 39 2 basis 40 2 &
basis 41 2 basis 42 2 basis 43 2 basis 44 2

mass 1 63.546
mass 2 118.710

velocity all zero linear

pair_style meam
pair_coeff * * library.meam Cu Sn CuSn.meam Cu Sn

fix 1 all box/relax tri 0.0 vmax 0.00005

dump 1 all custom 1000 Cu6Sn5.atm id type xs ys zs

thermo 100

thermo_style custom step pe fmax fnorm lx ly lz pxx pyy pzz press

min_style cg