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:
-9.3463687917412663 4.7644904054777726E-004 9.3428672692324426
9.3331380114432694 9.3248801082467843 9.3300808068125320
-9.3349131839999977 9.3274950727037940 -9.3309102758502025
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
13.215 16.159 16.162 109.506 89.980 90.015
In UNIT-cell, number of atoms: 32 64 128 total: 224
Inverse Matrix is:
-5.3496617256300699E-002 2.6788897094014580E-002 -2.6778654212623279E-002
-2.7114590420037825E-006 5.3616216263807491E-002 5.3608735129472306E-002
5.3516856538296201E-002 2.6796202831043437E-002 -2.6791424156523885E-002
In SUPER-cell, number of atoms: 32 64 128 total: 224
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/data/qhong7/qhong7/sluschi_auto/56db50cd-e7fc-409e-912c-1cfef7a7c859/N32C64Hf128/Dir_lammps
['N', 'C', 'Hf']
elements: ['N', 'C', 'Hf']
counts: [32, 64, 128]
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 = -13158.805050
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 12502.068610
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = -498.632868
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 800 1000 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = -994.743534
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1100 1000 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 11795.747758
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -37357.532700
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -13221.794660
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 11795.747758
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = -1083.569710
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1400 1000 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 26370.502700
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -22504.885070
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = 945.989872
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1700 1000 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 40520.761300
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -9102.060330
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = 14668.816523
Step reduced to 0.0025
New scale = 1.0075
==============================
Iteration 4
Current scale = 1.0075
Pressure = 2555.036535
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1000 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 50662.721700
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 1443.046310
Converged!
Now running full trajectory...
Completed!
==============================
=== running MPFit ===
Melting temperature and std error: 2033.0298329999998 6240.4276924086462
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 9397.8603673627385
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: 3712.8795506298002 12005.770498816490
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 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 4400.0 K
=== running MPFit ===
Melting temperature and std error: 3737.0486895740000 17413.566299674243
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 1 0 1
4400 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 4000.0000000000000 K
=== running MPFit ===
Melting temperature and std error: 4139.2484624999997 16509.105320035196
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 1 0 1
4000 1 0 1
4400 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
=== running MPFit ===
Melting temperature and std error: 4199.2878147971496 106.79531311225182
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 1 0 1
4000 4 0 4
4400 0 4 4
current fit
1 4199.2878147971496 106.79531311225182
possibilities:
current fit
0 4199.2878147971496 106.79531311225182
possibilities:
MP accuracy achieved. Stopping code...
Structure by SLUSCHI 1.0 -9.3463687917412663 4.7644904054777726E-004 9.3428672692324426 9.3331380114432694 9.3248801082467843 9.3300808068125320 -9.3349131839999977 9.3274950727037940 -9.3309102758502025 N C Hf 32 64 128 Cart 2.3121036981878307 7.0031727095425849 7.0009998449551718 2.1579246777420735E-002 6.9994304629472444 4.6682282397528221 2.3148015707241401 6.9952198454134642 2.3327080145910415 2.3345639834047205 9.3307475109148132 9.3069536065730425 2.3091001403351701 9.3318783011921642 4.6927167489945516 2.3311181796151308 11.644696348156673 2.3328191789286112 2.3139139844457750 16.321407435888752 2.3322932800722063 1.7392612841204524E-002 7.0005108506437548 9.3376964310038915 2.3086299737143241 6.9948043288194848 11.669389419872946 2.3029285433253541 9.3314627845981857 14.029398154276457 2.3249465826053148 11.644280831562694 11.669500584210516 -7.0219218995338029 7.0044801917710888 -2.3294956963761946 -9.3124463509442119 7.0007379451757483 -4.6622673015785443 -6.9994616143169130 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No output files have been received yet.