4_4/set.1
General
- Tube: (4,4) tube, 5 unit cells, one vacancy (79 atoms)
- Temperature: 1500.0 K
- Time step: 1 hbar/eV
- Max iterations: 250000 (run.0, the rest has only 200000 iterations)
- Max propagation time: 250000.000 hbar/eV (164.550 ps)
- Lattice constant: (12.369440, 22.677266) Ang
- Velocity: 0.062643 Ang/ps
Runs
- run.0:
Temperature,
Pot. energy,
Movie,
I think this run is our best evidence for "necking"!
- run.1:
Temperature,
Pot. energy,
Movie,
Tube breaks.
- run.2:
Temperature,
Pot. energy,
Movie,
Two atom wire, then the tube breaks.
- run.3:
Temperature,
Pot. energy,
Movie,
Tube breaks.
- run.4:
Temperature,
Pot. energy,
Movie,
Seven atom wire (does not break).
- run.5:
Temperature,
Pot. energy,
Movie,
Double wire, followed by a five atom wire, then the tube breaks.
- run.6:
Temperature,
Pot. energy,
Movie,
Tube breaks.
- run.7:
Temperature,
Pot. energy,
Movie
Tube breaks.
- run.8:
Temperature,
Pot. energy,
Movie,
Tube breaks.
- run.9:
Temperature,
Pot. energy,
Movie,
Four atom wire.
- run.10:
Temperature,
Pot. energy,
Movie,
Five atom wire (does not break).
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