Liquid Si - Standard MD: Difference between revisions

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=== {{TAG|POSCAR}} ===
=== {{TAG|POSCAR}} ===


*Primitive Cell:
*We start this example by making a {{TAG|POSCAR}} using the conventional unit cell with 8 atoms which should look like this:
  Si cubic diamond primitive cell
  Si cubic diamond conventional cell
   5.43100000000000
   5.43100000000000
   0.0000000000000000 0.5000000000000000 0.5000000000000000
   1.00000000 0.00000000 0.00000000
   0.5000000000000000 0.0000000000000000 0.5000000000000000
   0.00000000 1.00000000 0.00000000
   0.5000000000000000 0.5000000000000000 0.0000000000000000
   0.00000000 0.00000000 1.00000000
   Si
   Si
   2
   8
  Direct
  Direct
   0.0000000000000000  0.0000000000000000  0.0000000000000000
   0.00000000 0.00000000 0.00000000
   0.7500000000000000  0.7500000000000000  0.7500000000000000
   0.75000000 0.25000000 0.75000000
  0.00000000 0.50000000 0.50000000
  0.75000000 0.75000000 0.25000000
  0.50000000 0.00000000 0.50000000
  0.25000000 0.25000000 0.25000000
  0.50000000 0.50000000 0.00000000
  0.25000000 0.75000000 0.75000000




*We obtain a sufficiently large supercell (2x2x2 containing 64 atoms) by following this how to: {{TAG|Preparing a Super Cell}}.
*The new {{TAG|POSCAR}} file of the  two 2x2x2 super cell of the conventional cell should look like this:
*The new {{TAG|POSCAR}} file of the  two 2x2x2 super cell of the conventional cell should look like this:
  Si cubic diamond 2x2x2 super cell of conventional cell
  Si cubic diamond 2x2x2 super cell of conventional cell
  5.43090000000000
      5.43090000000000
     2.00000000  0.00000000  0.00000000
     2.00000000  0.00000000  0.00000000
     0.00000000  2.00000000  0.00000000
     0.00000000  2.00000000  0.00000000
Line 93: Line 100:
     0.62500000  0.37500000  0.87500000
     0.62500000  0.37500000  0.87500000
     0.12500000  0.87500000  0.87500000
     0.12500000  0.87500000  0.87500000
     0.62500000  0.87500000  0.87500000  
     0.62500000  0.87500000  0.87500000


== Download ==  
== Download ==  

Revision as of 16:27, 12 June 2019

Task

Generating liquid Si by melting of the crystalline structure via molecular dynamics.

Input

POSCAR

  • We start this example by making a POSCAR using the conventional unit cell with 8 atoms which should look like this:
Si cubic diamond conventional cell
  5.43100000000000
 1.00000000 0.00000000 0.00000000
 0.00000000 1.00000000 0.00000000
 0.00000000 0.00000000 1.00000000
  Si
  8
Direct
  0.00000000 0.00000000 0.00000000
  0.75000000 0.25000000 0.75000000
  0.00000000 0.50000000 0.50000000
  0.75000000 0.75000000 0.25000000
  0.50000000 0.00000000 0.50000000
  0.25000000 0.25000000 0.25000000
  0.50000000 0.50000000 0.00000000
  0.25000000 0.75000000 0.75000000


  • We obtain a sufficiently large supercell (2x2x2 containing 64 atoms) by following this how to: Preparing a Super Cell.
  • The new POSCAR file of the two 2x2x2 super cell of the conventional cell should look like this:
Si cubic diamond 2x2x2 super cell of conventional cell
     5.43090000000000
    2.00000000   0.00000000   0.00000000
    0.00000000   2.00000000   0.00000000
    0.00000000   0.00000000   2.00000000
   Si
   64
Direct
   0.00000000   0.00000000   0.00000000
   0.50000000   0.00000000   0.00000000
   0.00000000   0.50000000   0.00000000
   0.50000000   0.50000000   0.00000000
   0.00000000   0.00000000   0.50000000
   0.50000000   0.00000000   0.50000000
   0.00000000   0.50000000   0.50000000
   0.50000000   0.50000000   0.50000000
   0.37500000   0.12500000   0.37500000
   0.87500000   0.12500000   0.37500000
   0.37500000   0.62500000   0.37500000
   0.87500000   0.62500000   0.37500000
   0.37500000   0.12500000   0.87500000
   0.87500000   0.12500000   0.87500000
   0.37500000   0.62500000   0.87500000
   0.87500000   0.62500000   0.87500000
   0.00000000   0.25000000   0.25000000
   0.50000000   0.25000000   0.25000000
   0.00000000   0.75000000   0.25000000
   0.50000000   0.75000000   0.25000000
   0.00000000   0.25000000   0.75000000
   0.50000000   0.25000000   0.75000000
   0.00000000   0.75000000   0.75000000
   0.50000000   0.75000000   0.75000000
   0.37500000   0.37500000   0.12500000
   0.87500000   0.37500000   0.12500000
   0.37500000   0.87500000   0.12500000
   0.87500000   0.87500000   0.12500000
   0.37500000   0.37500000   0.62500000
   0.87500000   0.37500000   0.62500000
   0.37500000   0.87500000   0.62500000
   0.87500000   0.87500000   0.62500000
   0.25000000   0.00000000   0.25000000
   0.75000000   0.00000000   0.25000000
   0.25000000   0.50000000   0.25000000
   0.75000000   0.50000000   0.25000000
   0.25000000   0.00000000   0.75000000
   0.75000000   0.00000000   0.75000000 
   0.25000000   0.50000000   0.75000000
   0.75000000   0.50000000   0.75000000
   0.12500000   0.12500000   0.12500000
   0.62500000   0.12500000   0.12500000
   0.12500000   0.62500000   0.12500000
   0.62500000   0.62500000   0.12500000
   0.12500000   0.12500000   0.62500000
   0.62500000   0.12500000   0.62500000
   0.12500000   0.62500000   0.62500000
   0.62500000   0.62500000   0.62500000
   0.25000000   0.25000000   0.00000000
   0.75000000   0.25000000   0.00000000
   0.25000000   0.75000000   0.00000000
   0.75000000   0.75000000   0.00000000
   0.25000000   0.25000000   0.50000000
   0.75000000   0.25000000   0.50000000
   0.25000000   0.75000000   0.50000000
   0.75000000   0.75000000   0.50000000
   0.12500000   0.37500000   0.37500000
   0.62500000   0.37500000   0.37500000
   0.12500000   0.87500000   0.37500000
   0.62500000   0.87500000   0.37500000
   0.12500000   0.37500000   0.87500000
   0.62500000   0.37500000   0.87500000
   0.12500000   0.87500000   0.87500000
   0.62500000   0.87500000   0.87500000

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