Liquid Si - Standard MD: Difference between revisions
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*We obtain a sufficiently large supercell (2x2x2 containing 64 atoms) by following | *We obtain a sufficiently large supercell (2x2x2 containing 64 atoms) by following the description in: {{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 | ||
Revision as of 16:28, 12 June 2019
Overview >Liquid Si - Standard MD > Liquid Si - Freezing > Nucleophile Substitution CH3Cl - Standard MD > Nuclephile Substitution CH3Cl - mMD1 > Nuclephile Substitution CH3Cl - mMD2 > Nuclephile Substitution CH3Cl - mMD3 > Nuclephile Substitution CH3Cl - SG > Nuclephile Substitution CH3Cl - BM > List of tutorials
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 the description in: 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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Overview >Liquid Si - Standard MD > Liquid Si - Freezing > Nucleophile Substitution CH3Cl - Standard MD > Nuclephile Substitution CH3Cl - mMD1 > Nuclephile Substitution CH3Cl - mMD2 > Nuclephile Substitution CH3Cl - mMD3 > Nuclephile Substitution CH3Cl - SG > Nuclephile Substitution CH3Cl - BM > List of tutorials