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digghost

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huachao90

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2Â¥2014-08-12 00:32:48
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digghost

ľ³æ (ÖøÃûдÊÖ)

ÒýÓûØÌû:
2Â¥: Originally posted by huachao90 at 2014-08-12 00:32:48
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3Â¥2014-08-12 06:43:39
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gulubaozi

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4Â¥2014-08-12 11:52:24
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digghost

ľ³æ (ÖøÃûдÊÖ)

ÒýÓûØÌû:
4Â¥: Originally posted by gulubaozi at 2014-08-12 11:52:24
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# Input file for bi-layered crystal, Nickle and Aluminum, relaxed
# Tikelia Wright, July 2012

# ------------------------ INITIALIZATION ----------------------
clear
units                 metal
dimension        3
boundary        p        p        p
atom_style        atomic


# ----------------------- ATOM DEFINITION -----------------------

lattice         fcc 3.79
region                upper block 0 9 0 9 0 2.999
lattice         fcc  3.79
region                lower block 0 9 0 9  3 7
region                whole union 2 upper lower



create_box        2 whole
lattice         fcc 3.79
create_atoms        1 region upper
lattice         fcc 3.79
create_atoms        2 region lower


# ------------------------ FORCE FIELDS -----------------------
pair_style        eam/alloy
pair_coeff * * Mishin-Ni-Al-2009.eam.alloy Ni Al

variable x equal count(all,whole)
#---------------------------Settings----------------------------

#----------------------Run Minimization-------------------------
variable length equal lx

reset_timestep 0
fix 1 all box/relax iso 0.0 vmax 0.001

thermo_style custom v_x lx
thermo 1
dump 1 all custom 10 test*.txt xs ys zs
dump 2 all xyz 10  test*.xyz
min_style cg
minimize 1e-15 1e-15 5000 5000






# SIMULATION DONE
print "All done"
ºÇºÇÁË
5Â¥2014-08-12 13:27:12
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gulubaozi

Òø³æ (СÓÐÃûÆø)

¡ï
Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
ÒýÓûØÌû:
5Â¥: Originally posted by digghost at 2014-08-12 13:27:12
# Input file for bi-layered crystal, Nickle and Aluminum, relaxed
# Tikelia Wright, July 2012

# ------------------------ INITIALIZATION ----------------------
clear
units                 metal
dimension        3
...

¿ÉÄÜÊÇminimize 1e-15 1e-15 5000 5000Àï±ßµÄmin¼«ÏÞ̫СËùÖÂ
6Â¥2014-08-13 08:51:49
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hanna_zhu

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