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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Generating solid with radius = 11
*** Generate a supercell from the current unitcell ***
The supercell is:
0.0000000000000000 9.6288047199999998 6.5084409900000004
-8.3387872200000004 -4.8144023599999999 6.5084409900000004
8.3387872200000004 -4.8144023599999999 6.5084409900000004
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.622 11.622 11.622 91.696 91.696 91.696
In UNIT-cell, number of atoms: 4 2 total: 6
Inverse Matrix is:
0.0000000000000000 -5.9960757698767617E-002 5.9960757698767617E-002
6.9236700302160309E-002 -3.4618350151080154E-002 -3.4618350151080154E-002
5.1215542069980927E-002 5.1215542069980927E-002 5.1215542069980927E-002
In SUPER-cell, number of atoms: 36 18 total: 54
POSCAR_STRCT atoms = 54
Accepted radius = 11 with 54 atoms
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/projects/bhin/hqj/sluschi_auto/79cdffed-0b19-47fe-93a0-6f6d1398aa19/In4Bi2/Dir_lammps
['In', 'Bi']
elements: ['In', 'Bi']
counts: [36, 18]
solid atom IDs: 1:54
liquid atom IDs: 55:108
Original Tm = 1000.0
New temp = 500
New temp_end = 2000
500, 2000, 1
Adaptive temp step = 500
500
Start running job (temp, id) 500 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 20592.679700
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 11048.407530
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 3269.678401
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 14841.666260
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = 7522.747740
New scale = 1.04
==============================
Iteration 3
Current scale = 1.04
Pressure = 1379.601675
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 15418.940390
New scale = 1.05
==============================
Iteration 2
Current scale = 1.05
Pressure = 9305.259919
New scale = 1.06
==============================
Iteration 3
Current scale = 1.06
Pressure = 3946.554252
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 10110.174240
New scale = 1.07
==============================
Iteration 2
Current scale = 1.07
Pressure = 5867.837110
New scale = 1.08
==============================
Iteration 3
Current scale = 1.08
Pressure = 3974.039974
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/79cdffed-0b19-47fe-93a0-6f6d1398aa19/In4Bi2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/79cdffed-0b19-47fe-93a0-6f6d1398aa19/In4Bi2/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 = 2287.77 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 0.0000000000000000 2287.4486766894106
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
250
Start running job (temp, id) 250 1000 ...
Using closest available scale or default: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = -9085.944080
Step reduced to 0.005
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -5458.951760
New scale = 1.0100000000000002
==============================
Iteration 3
Current scale = 1.0100000000000002
Pressure = -1484.396230
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/79cdffed-0b19-47fe-93a0-6f6d1398aa19/In4Bi2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/79cdffed-0b19-47fe-93a0-6f6d1398aa19/In4Bi2/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 = 2084.47 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 252.43026114099999 2083.6115425087264
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
375
Start running job (temp, id) 375 1000 ...
Using closest available scale or default: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = -1486.368333
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/79cdffed-0b19-47fe-93a0-6f6d1398aa19/In4Bi2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/79cdffed-0b19-47fe-93a0-6f6d1398aa19/In4Bi2/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 1 | 0 | 1
375 | 1 | 0 | 1
500 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 377.56 K
Uncertainty = 1743.28 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 377.55775199999999 1736.7013687787219
250 1 0 1
375 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: 4 MD duplicate(s) at 375.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
375, 375, 4
Adaptive temp step = 100
375
Start running job (temp, id) 375 1100 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = -146.990759
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 375 1200 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = -1591.750880
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 375 1300 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = -2208.772271
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 4
Adaptive temp step = 100
500
Start running job (temp, id) 500 1100 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 2985.615746
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1200 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 3287.594290
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1300 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 2898.668357
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/79cdffed-0b19-47fe-93a0-6f6d1398aa19/In4Bi2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/79cdffed-0b19-47fe-93a0-6f6d1398aa19/In4Bi2/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 8
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 1 | 0 | 1
375 | 3 | 1 | 4
500 | 0 | 4 | 4
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 395.37 K
Uncertainty = 56.04 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 395.16270419962592 56.372974646890377
250 1 0 1
375 3 1 4
500 0 4 4
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: 4 MD duplicate(s) at 375.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
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
250
Start running job (temp, id) 250 1100 ...
Using scale from current temperature folder: 1.0100000000000002
==============================
Iteration 1
Current scale = 1.0100000000000002
Pressure = -1480.139516
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 250 1200 ...
Using scale from current temperature folder: 1.0100000000000002
==============================
Iteration 1
Current scale = 1.0100000000000002
Pressure = -1892.734430
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 250 1300 ...
Using scale from current temperature folder: 1.0100000000000002
==============================
Iteration 1
Current scale = 1.0100000000000002
Pressure = -1571.512094
Converged!
Now running full trajectory...
Completed!
==============================
375, 375, 4
Adaptive temp step = 100
375
375, 375, 4
Adaptive temp step = 100
375
500, 500, 4
Adaptive temp step = 100
500
250, 250, 4
Adaptive temp step = 100
250
375, 375, 4
Adaptive temp step = 100
375
Wrote /projects/bhin/hqj/sluschi_auto/79cdffed-0b19-47fe-93a0-6f6d1398aa19/In4Bi2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/79cdffed-0b19-47fe-93a0-6f6d1398aa19/In4Bi2/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 8
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 4 | 0 | 4
375 | 3 | 1 | 4
500 | 0 | 4 | 4
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 399.82 K
Uncertainty = 38.97 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 399.76143601487308 38.642783157770552
250 4 0 4
375 3 1 4
500 0 4 4
1000 0 1 1
1500 0 1 1
2000 0 1 1
current fit
1 399.76143601487308 38.642783157770552
possibilities:
current fit
0 399.76143601487308 38.642783157770552
possibilities:
=== 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: 4 MD duplicate(s) at 375.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 437.50000000000000 K
next job: 8 MD duplicate(s) at 375.00000000000000 K
250, 250, 4
Adaptive temp step = 100
250
375, 375, 4
Adaptive temp step = 100
375
375, 375, 4
Adaptive temp step = 100
375
500, 500, 4
Adaptive temp step = 100
500
437, 437, 4
Adaptive temp step = 100
437
Start running job (temp, id) 437 1000 ...
Using closest available scale or default: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 1731.660700
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 437 1100 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 816.585353
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 437 1200 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 2487.563920
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 437 1300 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 3046.118750
Converged!
Now running full trajectory...
Completed!
==============================
375, 375, 8
Adaptive temp step = 100
375
Start running job (temp, id) 375 1400 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = -1955.028147
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 375 1500 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = -1502.916312
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 375 1600 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = -446.645433
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 375 1700 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = -433.432460
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/79cdffed-0b19-47fe-93a0-6f6d1398aa19/In4Bi2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/79cdffed-0b19-47fe-93a0-6f6d1398aa19/In4Bi2/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 15
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 4 | 0 | 4
375 | 4 | 4 | 8
437 | 0 | 4 | 4
500 | 0 | 4 | 4
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 369.00 K
Uncertainty = 19.30 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 369.06303148563052 19.322162438829938
250 4 0 4
375 4 4 8
437 0 4 4
500 0 4 4
1000 0 1 1
1500 0 1 1
2000 0 1 1
current fit
1 369.06303148563052 19.322162438829938
possibilities:
current fit
0 369.06303148563052 19.322162438829938
possibilities:
MP accuracy achieved. Stopping code...
summary.out
======================================================================================================================================================
folder poteng [eV/atom] kineng [eV/atom] temp [K] volume [Ang^3/atom] press [bar] energy_slope energy_dir diffusion [cm^2/s] spg
------ ---------------- ---------------- ----------- ------------------- ------------ ------------ ---------- ------------------ ---
1000/1 -2.902283 0.127607 996.438460 35.925217 -2179.686035 0.00000345 up 7.080e-05
1500/1 -2.843258 0.189677 1481.115790 38.208863 -1023.542700 0.00000489 up 1.930e-04
2000/1 -2.785513 0.258134 2015.676580 40.726758 146.049004 0.00000499 up 2.340e-04
250/1 -3.063825 0.031871 248.872831 30.427209 90.638135 0.00000007 up 4.450e-08
250/2 -3.063583 0.031876 248.908760 30.353654 550.633372 0.00000014 up 1.040e-07
250/3 -3.064387 0.031931 249.336607 30.441887 -49.682085 0.00000001 up 1.580e-07
250/4 -3.063753 0.032178 251.268128 30.350145 719.600253 0.00000032 up 3.020e-07
375/1 -3.043620 0.047858 373.704611 30.714372 1231.596198 -0.00000231 down 4.700e-07
375/2 -3.044305 0.047483 370.780282 30.908912 -335.232871 -0.00000062 down 5.390e-07
375/3 -3.013748 0.047502 370.926771 31.703511 -565.610936 0.00000257 up 1.670e-07
375/4 -3.014879 0.047817 373.388845 31.675644 1043.511038 0.00000151 up 1.400e-05
375/5 -3.017453 0.047389 370.047171 31.671766 -506.040100 0.00000105 up 1.260e-05
375/6 -3.017961 0.047720 372.626218 31.524309 374.798983 0.00000236 up 4.370e-06
375/7 -3.011041 0.047664 372.190137 31.765379 -5.056902 0.00000267 up 8.330e-06
375/8 -3.039019 0.047561 371.389832 30.879804 194.916415 -0.00000063 down 9.340e-08
437/1 -3.000017 0.056212 438.940979 32.177699 -1950.777907 0.00000156 up 1.350e-05
437/2 -2.999908 0.056207 438.896616 32.176008 -290.603871 0.00000085 up 2.480e-05
437/3 -2.999139 0.055925 436.695408 32.091557 -312.492727 0.00000078 up 1.700e-05
437/4 -3.002404 0.054506 425.614105 31.868129 839.854319 0.00000202 up 1.140e-05
500/1 -2.986750 0.063749 497.796345 32.521714 -18.077749 -0.00000017 down 3.460e-05
500/2 -2.985933 0.063568 496.380309 32.314122 917.143504 0.00000009 up 2.190e-05
500/3 -2.984137 0.063784 498.069282 32.603212 -1191.752973 0.00000188 up 3.330e-05
500/4 -2.983851 0.063686 497.301136 32.523547 68.993114 0.00000156 up 3.510e-05
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/79cdffed-0b19-47fe-93a0-6f6d1398aa19/In4Bi2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/79cdffed-0b19-47fe-93a0-6f6d1398aa19/In4Bi2/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 15
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 4 | 0 | 4
375 | 4 | 4 | 8
437 | 0 | 4 | 4
500 | 0 | 4 | 4
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 369.09 K
Uncertainty = 19.20 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/79cdffed-0b19-47fe-93a0-6f6d1398aa19/In4Bi2/Dir_lammps/cost_table.out
Collected 56 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 23
Total log files (incl. subruns) = 56
Total wall time = 16:08:31
Total seconds = 58111
Total GPU hours = 16.14
====================================
In4 Bi2 1.0 2.7795957400000000 -4.8144023599999999 -0.0000000000000000 2.7795957400000000 4.8144023599999999 -0.0000000000000000 0.0000000000000000 0.0000000000000000 6.5084409900000004 In Bi 4 2 direct -0.0000000000000000 0.0000000000000000 0.5000000000000000 In 0.0000000000000000 0.0000000000000000 0.0000000000000000 In 0.3333330000000000 0.6666670000000000 0.7500000000000000 In 0.6666670000000000 0.3333330000000000 0.2500000000000000 In 0.3333330000000000 0.6666670000000000 0.2500000000000000 Bi 0.6666670000000000 0.3333330000000000 0.7500000000000000 Bi
No output files have been received yet.