Unverified Commit 7a22612b authored by Steve Plimpton's avatar Steve Plimpton Committed by GitHub
Browse files

Merge pull request #956 from cnegre/latte_examples 

Added boxrel example and simplified latte.in
parents 9805b5d3 37b901ea

examples/latte/data.graphene.boxrel

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+49 −0
Original line number Diff line number Diff line 
 LAMMPS Description

 

          32 atoms

 

           1 atom types

 

   0.0000000000000000        10.000000000000000      xlo xhi

   0.0000000000000000        8.0000000000000000      ylo yhi

   0.0000000000000000        20.000000000000000      zlo zhi

   4.8985871965894128E-016   1.2246467991473533E-015   1.2246467991473533E-015 xy xz yz

 

 Masses

 

              1   12.010000000000000     

 

 Atoms

 

    1    1    1   0.0   4.93100   4.25000   0.00500

    2    1    1   0.0   8.62100   2.12100   0.14000

    3    1    1   0.0   3.70700   2.12600   0.14700

    4    1    1   0.0   7.38200   4.25400   0.07800

    5    1    1   0.0   2.47900   4.25400   0.08000

    6    1    1   0.0   6.15800   6.37400  -0.01000

    7    1    1   0.0   1.23700   6.38300   0.06600

    8    1    1   0.0   1.24000   2.12100   0.14600

    9    1    1   0.0   6.15500   2.12600   0.12900

   10    1    1   0.0   0.00700   4.25200   0.12200

   11    1    1   0.0   8.62100   6.38500   0.04100

   12    1    1   0.0   3.70000   6.37400  -0.01000

   13    1    1   0.0   0.00600   1.41600   0.13000

   14    1    1   0.0   4.93000   1.40800   0.14700

   15    1    1   0.0   8.61800   3.54600   0.11500

   16    1    1   0.0   3.70800   3.55300   0.08400

   17    1    1   0.0   7.39400   5.68000   0.03500

   18    1    1   0.0   2.46500   5.68000   0.03500

   19    1    1   0.0   6.16000   7.80500   0.02700

   20    1    1   0.0   1.23800   7.81100   0.06000

   21    1    1   0.0   2.47300   1.41800   0.16100

   22    1    1   0.0   7.38900   1.41700   0.14800

   23    1    1   0.0   1.24200   3.54700   0.12600

   24    1    1   0.0   6.15300   3.55300   0.07400

   25    1    1   0.0   0.00700   5.67800   0.09700

   26    1    1   0.0   4.93100   5.66800  -0.03100

   27    1    1   0.0   8.62000   7.81300   0.03900

   28    1    1   0.0   3.70100   7.80200   0.03700

   29    1    1   0.0   0.00700  -0.01000   0.08900

   30    1    1   0.0   4.93100  -0.01500   0.16100

   31    1    1   0.0   2.47300  -0.01200   0.14400

   32    1    1   0.0   7.38900  -0.01300   0.14800

examples/latte/in.graphene.boxrel

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# Simple water model with LATTE



units		metal

atom_style	full

atom_modify     sort 0 0.0    # turn off sorting of the coordinates



read_data       data.graphene.boxrel



# replicate system if requested



variable	x index 1

variable	y index 1

variable	z index 1



variable        nrep equal v_x*v_y*v_z

if              "${nrep} > 1" then "replicate $x $y $z"



# initialize system



velocity	all create 0.0 87287 loop geom



pair_style      zero 1.0

pair_coeff	* *  



neighbor	1.0 bin

neigh_modify    every 1 delay 0 check yes 



timestep        0.00025



fix 1 all box/relax iso 0.0 vmax 0.001



fix             2 all latte NULL

fix_modify      2 energy yes



thermo_style    custom   etotal



# minimization



thermo          1

fix 3 all print 1 "Total Energy ="

min_style cg

min_modify dmax 0.1

min_modify line quadratic

minimize        1.0e-4 1.0e-4 10000 10000

examples/latte/latte.in

+1 −7
Original line number Diff line number Diff line
@@ -9,9 +9,8 @@ LATTE INPUT FILE 


#General controls

CONTROL{

  xControl= 1

  XCONTROL= 1

  BASISTYPE= NONORTHO

  COORDSFILE= "./coords.dat"

  PARAMPATH= "./TBparam"

  KBT= 0.0

  ENTROPYKIND= 1
@@ -33,8 +32,3 @@ CONTROL{ 
  KON= 0

}

#Controls for QMD (if using lammps MAXITER must be set to -1)

MDCONTROL{

  MAXITER= -1

}

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