Melting Temperature Fit
Download MPFit Figure
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Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces (SLUSCHI)
Developed and maintained by Qi-Jun Hong, with early research support from Axel van de Walle (2014-2020)
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*** Generate a supercell from the current unitcell ***
The supercell is:
0.0000000000000000 0.0000000000000000 -13.937018130000002
-8.0465439600000011 11.379528449999999 0.0000000000000000
10.728723280000001 7.5863522999999997 1.9999999878450581E-008
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
13.937 13.937 13.140 90.000 90.000 90.000
In UNIT-cell, number of atoms: 2 total: 2
Inverse Matrix is:
8.9170417096516561E-011 -4.1425657576223684E-002 6.2138486364335520E-002
6.3053024055549190E-011 5.8584732062514348E-002 4.3938557237711062E-002
-7.1751359628890718E-002 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 72 total: 72
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/data/qhong7/qhong7/sluschi_auto/226b94db-a4be-49be-b5b2-0d095e70dfc8/Sn2/Dir_lammps
['Sn']
elements: ['Sn']
counts: [72]
Original Tm = 1000.0
New temp = 500
New temp_end = 2000
500, 2000, 1
Adaptive temp step = 500
Start running job (temp, id) 500 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = -12412.666240
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = -9568.538770
New scale = 0.99
==============================
Iteration 3
Current scale = 0.99
Pressure = -6277.620260
New scale = 0.985
==============================
Iteration 4
Current scale = 0.985
Pressure = -2458.467200
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.985
==============================
Iteration 1
Current scale = 0.985
Pressure = 4420.131736
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 0.985
==============================
Iteration 1
Current scale = 0.985
Pressure = 9453.582070
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 2096.329116
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 0.995
==============================
Iteration 1
Current scale = 0.995
Pressure = 5615.951300
New scale = 1.005
==============================
Iteration 2
Current scale = 1.005
Pressure = -411.482265
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
Wrote /data/qhong7/qhong7/sluschi_auto/226b94db-a4be-49be-b5b2-0d095e70dfc8/Sn2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/226b94db-a4be-49be-b5b2-0d095e70dfc8/Sn2/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 0
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 0.00 K
Uncertainty = 2290.55 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 0.0000000000000000 2291.1812845644408
500 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 250.0 K
250, 250, 1
Adaptive temp step = 100
Start running job (temp, id) 250 1000 ...
Using closest available scale or default: 0.985
==============================
Iteration 1
Current scale = 0.985
Pressure = -1232.370418
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/226b94db-a4be-49be-b5b2-0d095e70dfc8/Sn2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/226b94db-a4be-49be-b5b2-0d095e70dfc8/Sn2/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 1
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 1 | 0 | 1
500 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 252.43 K
Uncertainty = 2088.64 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 252.43026114099999 2089.1628216219506
250 1 0 1
500 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 375.00000000000000 K
375, 375, 1
Adaptive temp step = 100
Start running job (temp, id) 375 1000 ...
Using closest available scale or default: 0.985
==============================
Iteration 1
Current scale = 0.985
Pressure = -1566.718090
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/226b94db-a4be-49be-b5b2-0d095e70dfc8/Sn2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/226b94db-a4be-49be-b5b2-0d095e70dfc8/Sn2/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 1
liquid = 5
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 1 | 0 | 1
375 | 0 | 1 | 1
500 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 251.55 K
Uncertainty = 1285.14 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 251.55363769000002 1286.7684379738344
250 1 0 1
375 0 1 1
500 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 250.00000000000000 K
next job: 4 MD duplicate(s) at 375.00000000000000 K
250, 250, 4
Adaptive temp step = 100
Start running job (temp, id) 250 1100 ...
Using scale from current temperature folder: 0.985
==============================
Iteration 1
Current scale = 0.985
Pressure = -2453.903027
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 250 1200 ...
Using scale from current temperature folder: 0.985
==============================
Iteration 1
Current scale = 0.985
Pressure = -2552.082866
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 250 1300 ...
Using scale from current temperature folder: 0.985
==============================
Iteration 1
Current scale = 0.985
Pressure = -1983.993155
Converged!
Now running full trajectory...
Completed!
==============================
375, 375, 4
Adaptive temp step = 100
Start running job (temp, id) 375 1100 ...
Using scale from current temperature folder: 0.985
==============================
Iteration 1
Current scale = 0.985
Pressure = -1826.293190
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 375 1200 ...
Using scale from current temperature folder: 0.985
==============================
Iteration 1
Current scale = 0.985
Pressure = -2157.737386
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 375 1300 ...
Using scale from current temperature folder: 0.985
==============================
Iteration 1
Current scale = 0.985
Pressure = -2482.817150
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/226b94db-a4be-49be-b5b2-0d095e70dfc8/Sn2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/226b94db-a4be-49be-b5b2-0d095e70dfc8/Sn2/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 3 | 1 | 4
375 | 0 | 4 | 4
500 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 260.08 K
Uncertainty = 66.51 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 260.33987430001235 66.473941174611113
250 3 1 4
375 0 4 4
500 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 250.00000000000000 K
next job: 4 MD duplicate(s) at 375.00000000000000 K
next job: 1 MD duplicate(s) at 50.000000000000000 K
250, 250, 4
Adaptive temp step = 100
375, 375, 4
Adaptive temp step = 100
50, 50, 1
Adaptive temp step = 100
Start running job (temp, id) 50 1000 ...
Using closest available scale or default: 0.985
==============================
Iteration 1
Current scale = 0.985
Pressure = 7521.466120
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 2509.786479
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/226b94db-a4be-49be-b5b2-0d095e70dfc8/Sn2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/226b94db-a4be-49be-b5b2-0d095e70dfc8/Sn2/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
50 | 1 | 0 | 1
250 | 3 | 1 | 4
375 | 0 | 4 | 4
500 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 266.07 K
Uncertainty = 44.22 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 266.16117735751686 44.288760838999686
50 1 0 1
250 3 1 4
375 0 4 4
500 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 50.000000000000000 K
next job: 4 MD duplicate(s) at 250.00000000000000 K
next job: 4 MD duplicate(s) at 250.00000000000000 K
next job: 4 MD duplicate(s) at 375.00000000000000 K
next job: 4 MD duplicate(s) at 50.000000000000000 K
next job: 4 MD duplicate(s) at 250.00000000000000 K
50, 50, 4
Adaptive temp step = 100
Start running job (temp, id) 50 1100 ...
Using scale from current temperature folder: 0.995
==============================
Iteration 1
Current scale = 0.995
Pressure = 2501.451592
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 50 1200 ...
Using scale from current temperature folder: 0.995
==============================
Iteration 1
Current scale = 0.995
Pressure = 2514.741239
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 50 1300 ...
Using scale from current temperature folder: 0.995
==============================
Iteration 1
Current scale = 0.995
Pressure = 2509.917128
Converged!
Now running full trajectory...
Completed!
==============================
250, 250, 4
Adaptive temp step = 100
250, 250, 4
Adaptive temp step = 100
375, 375, 4
Adaptive temp step = 100
50, 50, 4
Adaptive temp step = 100
250, 250, 4
Adaptive temp step = 100
Wrote /data/qhong7/qhong7/sluschi_auto/226b94db-a4be-49be-b5b2-0d095e70dfc8/Sn2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/226b94db-a4be-49be-b5b2-0d095e70dfc8/Sn2/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
50 | 4 | 0 | 4
250 | 3 | 1 | 4
375 | 0 | 4 | 4
500 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 267.79 K
Uncertainty = 40.24 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 267.91778328138918 40.152558407693533
50 4 0 4
250 3 1 4
375 0 4 4
500 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
current fit
1 267.91778328138918 40.152558407693533
possibilities:
current fit
0 267.91778328138918 40.152558407693533
possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 50.000000000000000 K
next job: 4 MD duplicate(s) at 250.00000000000000 K
next job: 4 MD duplicate(s) at 250.00000000000000 K
next job: 4 MD duplicate(s) at 375.00000000000000 K
next job: 4 MD duplicate(s) at 312.50000000000000 K
next job: 8 MD duplicate(s) at 250.00000000000000 K
50, 50, 4
Adaptive temp step = 100
250, 250, 4
Adaptive temp step = 100
250, 250, 4
Adaptive temp step = 100
375, 375, 4
Adaptive temp step = 100
312, 312, 4
Adaptive temp step = 100
Start running job (temp, id) 312 1000 ...
Using closest available scale or default: 0.985
==============================
Iteration 1
Current scale = 0.985
Pressure = -64.763020
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 312 1100 ...
Using scale from current temperature folder: 0.985
==============================
Iteration 1
Current scale = 0.985
Pressure = -1842.500692
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 312 1200 ...
Using scale from current temperature folder: 0.985
==============================
Iteration 1
Current scale = 0.985
Pressure = -1789.336940
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 312 1300 ...
Using scale from current temperature folder: 0.985
==============================
Iteration 1
Current scale = 0.985
Pressure = -1804.913930
Converged!
Now running full trajectory...
Completed!
==============================
250, 250, 8
Adaptive temp step = 100
Start running job (temp, id) 250 1400 ...
Using scale from current temperature folder: 0.985
==============================
Iteration 1
Current scale = 0.985
Pressure = -3042.107527
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 250 1500 ...
Using scale from current temperature folder: 0.985
==============================
Iteration 1
Current scale = 0.985
Pressure = -3962.768600
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 250 1600 ...
Using scale from current temperature folder: 0.985
==============================
Iteration 1
Current scale = 0.985
Pressure = -4310.588936
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 250 1700 ...
Using scale from current temperature folder: 0.985
==============================
Iteration 1
Current scale = 0.985
Pressure = -4387.493130
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/226b94db-a4be-49be-b5b2-0d095e70dfc8/Sn2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/226b94db-a4be-49be-b5b2-0d095e70dfc8/Sn2/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 13
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
50 | 4 | 0 | 4
250 | 6 | 2 | 8
312 | 1 | 3 | 4
375 | 0 | 4 | 4
500 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 275.19 K
Uncertainty = 28.00 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 275.13405716218364 28.154053263150619
50 4 0 4
250 6 2 8
312 1 3 4
375 0 4 4
500 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
current fit
1 275.13405716218364 28.154053263150619
possibilities:
current fit
1 275.27588376330829 28.268257483721850
possibilities:
50.000000000000000 8 0 8
1 275.23420278334021 27.835839211894797
250.00000000000000 12 4 16
1 280.55314987629896 21.778114791445979
250.00000000000000 10 6 16
1 264.22519208986199 27.600331164345125
312.00000000000000 2 6 8
1 272.64470762286044 25.376813492498709
312.00000000000000 3 5 8
1 283.07881260623253 32.136821763259825
375.00000000000000 0 8 8
1 271.62213784235524 19.513817206456736
375.00000000000000 1 7 8
1 276.86312942512347 33.373061418885960
500.00000000000000 0 2 2
1 274.66145961125721 25.515059725655959
500.00000000000000 0 2 2
1 274.66774226622169 25.515608949351009
1000.0000000000000 0 2 2
1 274.96491490332414 26.512991197692038
1000.0000000000000 0 2 2
1 274.98238955534089 26.444312259600668
1500.0000000000000 0 2 2
1 275.10032036546733 26.427390220822122
1500.0000000000000 0 2 2
1 274.99194568082726 26.567462829220958
2000.0000000000000 0 2 2
1 275.15184314136764 26.835728345308105
150.00000000000000 3 1 4
1 314.91033891526871 181.27573775072668
281.00000000000000 2 2 4
1 276.75909823131366 25.457941426005505
343.50000000000000 0 4 4
1 269.75887214602585 18.876909453176282
437.50000000000000 0 4 4
1 273.26463832822355 20.739690420693201
750.00000000000000 0 4 4
1 274.83677321798893 22.962505088080775
1250.0000000000000 0 4 4
1 275.03372527715874 23.864427660671303
1750.0000000000000 0 4 4
1 275.25508744110579 24.205222809936135
Sn2 1.0 4.0232714800000000 -0.0000000000000000 2.3228363600000002 1.3410901600000000 3.7931761499999999 2.3228363600000002 0.0000000000000000 -0.0000000000000000 4.6456727100000004 Sn 2 direct 0.8750000000000000 0.8750000000000000 0.8750000000000000 Sn 0.1250000000000000 0.1250000000000000 0.1250000000000000 Sn
No output files have been received yet.