Melting Temperature Fit
Download MPFit Figure
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Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces (SLUSCHI)
by Qi-Jun Hong and previously with Axel van de Walle
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*** Generate a supercell from the current unitcell ***
The supercell is:
0.0000000000000000 0.0000000000000000 -15.270436234813420
2.3999999999999999E-015 15.270436234813420 9.0000000000000003E-016
15.270436234813420 0.0000000000000000 9.0000000000000003E-016
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
15.270 15.270 15.270 90.000 90.000 90.000
In UNIT-cell, number of atoms: 4 8 total: 12
Inverse Matrix is:
3.8595762184720302E-018 -0.0000000000000000 6.5486013930643835E-002
3.8595762184720294E-018 6.5486013930643835E-002 -1.0292203249258748E-017
-6.5486013930643835E-002 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 108 216 total: 324
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/data/qhong7/qhong7/sluschi_auto/eec97acf-52a2-4420-9161-9d3f63d76372/Zr4O8/Dir_lammps
['Zr', 'O']
elements: ['Zr', 'O']
counts: [108, 216]
Original Tm = 1000.0
New temp = 500
New temp_end = 2000
500, 2000, 1
Adaptive temp step = 300
Start running job (temp, id) 500 1000 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 39042.270900
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -7502.825770
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = 14127.838970
Step reduced to 0.0025
New scale = 1.0075
==============================
Iteration 4
Current scale = 1.0075
Pressure = 2707.351007
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 800 1000 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 57199.472500
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 4936.002240
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1100 1000 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 78462.409000
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 24236.270800
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = -20411.321260
Step reduced to 0.005
New scale = 1.0150000000000001
==============================
Iteration 4
Current scale = 1.0150000000000001
Pressure = 1220.746251
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1400 1000 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 101307.998800
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 46301.240300
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 3506.829436
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1700 1000 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 124316.067000
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 72410.391000
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 23489.240100
New scale = 1.03
==============================
Iteration 4
Current scale = 1.03
Pressure = -13087.696660
Step reduced to 0.005
New scale = 1.0250000000000001
==============================
Iteration 5
Current scale = 1.0250000000000001
Pressure = 4479.093050
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1000 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 139267.767000
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 88862.897200
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 40740.313803
New scale = 1.03
==============================
Iteration 4
Current scale = 1.03
Pressure = 7555.030320
New scale = 1.04
==============================
Iteration 5
Current scale = 1.04
Pressure = -17028.821905
Step reduced to 0.005
New scale = 1.0350000000000001
Now running full trajectory...
Completed!
==============================
=== running MPFit ===
Melting temperature and std error: 2033.0298329999998 6250.8567166719677
500 1 0 1
800 1 0 1
1100 1 0 1
1400 1 0 1
1700 1 0 1
2000 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2800.0 K
=== running MPFit ===
Melting temperature and std error: 2851.7830784999996 9387.8384876046766
500 1 0 1
800 1 0 1
1100 1 0 1
1400 1 0 1
1700 1 0 1
2000 1 0 1
2800 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3600.0 K
=== running MPFit ===
Melting temperature and std error: 2876.4398394639998 14087.005155914052
500 1 0 1
800 1 0 1
1100 1 0 1
1400 1 0 1
1700 1 0 1
2000 1 0 1
2800 1 0 1
3600 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3200.0000000000000 K
=== running MPFit ===
Melting temperature and std error: 2859.2859580800000 13684.908628458928
500 1 0 1
800 1 0 1
1100 1 0 1
1400 1 0 1
1700 1 0 1
2000 1 0 1
2800 1 0 1
3200 0 1 1
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
=== running MPFit ===
Melting temperature and std error: 2528.1387066882976 285.64921877384808
500 1 0 1
800 1 0 1
1100 1 0 1
1400 1 0 1
1700 1 0 1
2000 1 0 1
2800 1 3 4
3200 0 4 4
3600 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 1 MD duplicate(s) at 2400.0000000000000 K
=== running MPFit ===
Melting temperature and std error: 2628.9269522544500 208.16061694586182
500 1 0 1
800 1 0 1
1100 1 0 1
1400 1 0 1
1700 1 0 1
2000 1 0 1
2400 1 0 1
2800 1 3 4
3200 0 4 4
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
=== running MPFit ===
Melting temperature and std error: 2719.4203677699638 105.20562701737616
500 1 0 1
800 1 0 1
1100 1 0 1
1400 1 0 1
1700 1 0 1
2000 1 0 1
2400 4 0 4
2800 1 3 4
3200 0 4 4
3600 0 1 1
current fit
1 2719.4203677699638 105.20562701737616
possibilities:
current fit
0 2719.4203677699638 105.20562701737616
possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 8 MD duplicate(s) at 2800.0000000000000 K
=== running MPFit ===
Melting temperature and std error: 2507.9467383694632 91.649678844341182
500 1 0 1
800 1 0 1
1100 1 0 1
1400 1 0 1
1700 1 0 1
2000 1 0 1
2400 4 0 4
2600 0 4 4
2800 1 7 8
3200 0 4 4
3600 0 1 1
current fit
1 2507.9467383694632 91.649678844341182
possibilities:
current fit
0 2507.9467383694632 91.649678844341182
possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
=== running MPFit ===
Melting temperature and std error: 2518.0094406609883 78.214987164490296
500 1 0 1
800 1 0 1
1100 1 0 1
1400 1 0 1
1700 1 0 1
2000 4 0 4
2400 4 0 4
2600 0 4 4
2800 1 7 8
3200 0 4 4
3600 0 1 1
current fit
1 2518.0094406609883 78.214987164490296
possibilities:
current fit
0 2518.0094406609883 78.214987164490296
possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 8 MD duplicate(s) at 2400.0000000000000 K
Zr4 O8 1.0 5.0901454116044738 0.0000000000000000 0.0000000000000003 0.0000000000000008 5.0901454116044738 0.0000000000000003 0.0000000000000000 0.0000000000000000 5.0901454116044738 Zr O 4 8 direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 Zr4+ 0.0000000000000000 0.5000000000000000 0.5000000000000000 Zr4+ 0.5000000000000000 0.0000000000000000 0.5000000000000000 Zr4+ 0.5000000000000000 0.5000000000000000 0.0000000000000000 Zr4+ 0.7500000000000000 0.2500000000000000 0.7500000000000000 O2- 0.7500000000000000 0.7500000000000000 0.7500000000000000 O2- 0.7500000000000000 0.7500000000000000 0.2500000000000000 O2- 0.7500000000000000 0.2500000000000000 0.2500000000000000 O2- 0.2500000000000000 0.2500000000000000 0.2500000000000000 O2- 0.2500000000000000 0.7500000000000000 0.2500000000000000 O2- 0.2500000000000000 0.7500000000000000 0.7500000000000000 O2- 0.2500000000000000 0.2500000000000000 0.7500000000000000 O2-
No output files have been received yet.