Melting Temperature Fit
Download MPFit Figure
=======================================================================================================
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 0.0000000000000000 -10.569342870000000
0.0000000000000000 10.569345869999999 0.0000000000000000
10.568803800000001 0.0000000000000000 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.569 10.569 10.569 90.000 90.000 90.000
In UNIT-cell, number of atoms: 1 3 total: 4
Inverse Matrix is:
0.0000000000000000 -0.0000000000000000 9.4618087242758733E-002
0.0000000000000000 9.4613234565291054E-002 -0.0000000000000000
-9.4613261420291125E-002 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 27 81 total: 108
POSCAR_STRCT atoms = 108
Accepted radius = 11 with 108 atoms
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/data/qhong7/qhong7/sluschi_auto/0d8ce5c2-eebf-4aa6-9969-42247b9d3115/AlNi3/Dir_lammps
['Al', 'Ni']
elements: ['Al', 'Ni']
counts: [27, 81]
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 = 7326.669200
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -39240.296700
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -17132.261200
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 7326.656000
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = -5223.368086
Step reduced to 0.00125
New scale = 1.0012500000000002
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0012500000000002
==============================
Iteration 1
Current scale = 1.0012500000000002
Pressure = 31537.308000
New scale = 1.0112500000000002
==============================
Iteration 2
Current scale = 1.0112500000000002
Pressure = -18487.711200
Step reduced to 0.005
New scale = 1.0062500000000003
==============================
Iteration 3
Current scale = 1.0062500000000003
Pressure = 5689.190770
Step reduced to 0.0025
New scale = 1.0087500000000003
==============================
Iteration 4
Current scale = 1.0087500000000003
Pressure = -6724.486900
Step reduced to 0.00125
New scale = 1.0075000000000003
==============================
Iteration 5
Current scale = 1.0075000000000003
Pressure = -583.702589
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0075000000000003
==============================
Iteration 1
Current scale = 1.0075000000000003
Pressure = 35363.171700
New scale = 1.0175000000000003
==============================
Iteration 2
Current scale = 1.0175000000000003
Pressure = -11122.232570
Step reduced to 0.005
New scale = 1.0125000000000004
==============================
Iteration 3
Current scale = 1.0125000000000004
Pressure = 11076.285835
Step reduced to 0.0025
New scale = 1.0150000000000003
==============================
Iteration 4
Current scale = 1.0150000000000003
Pressure = -548.715646
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0150000000000003
==============================
Iteration 1
Current scale = 1.0150000000000003
Pressure = 41803.269800
New scale = 1.0250000000000004
==============================
Iteration 2
Current scale = 1.0250000000000004
Pressure = 81.522454
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/0d8ce5c2-eebf-4aa6-9969-42247b9d3115/AlNi3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0d8ce5c2-eebf-4aa6-9969-42247b9d3115/AlNi3/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 0
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2044.93 K
Uncertainty = 6620.26 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6607.3565194075427
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2800.0 K
2800, 2800, 1
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1000 ...
Using closest available scale or default: 1.0250000000000004
==============================
Iteration 1
Current scale = 1.0250000000000004
Pressure = 91500.817200
New scale = 1.0350000000000004
==============================
Iteration 2
Current scale = 1.0350000000000004
Pressure = 55434.735480
New scale = 1.0450000000000004
==============================
Iteration 3
Current scale = 1.0450000000000004
Pressure = 20585.161780
New scale = 1.0550000000000004
==============================
Iteration 4
Current scale = 1.0550000000000004
Pressure = -2706.217870
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/0d8ce5c2-eebf-4aa6-9969-42247b9d3115/AlNi3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0d8ce5c2-eebf-4aa6-9969-42247b9d3115/AlNi3/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 1
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2050.41 K
Uncertainty = 10787.65 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10807.532666639134
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2400.0000000000000 K
2400, 2400, 1
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1000 ...
Using closest available scale or default: 1.0250000000000004
==============================
Iteration 1
Current scale = 1.0250000000000004
Pressure = 46014.075800
New scale = 1.0350000000000004
==============================
Iteration 2
Current scale = 1.0350000000000004
Pressure = 8993.979330
New scale = 1.0450000000000004
==============================
Iteration 3
Current scale = 1.0450000000000004
Pressure = -17115.754300
Step reduced to 0.005
New scale = 1.0400000000000005
==============================
Iteration 4
Current scale = 1.0400000000000005
Pressure = -3806.944740
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/0d8ce5c2-eebf-4aa6-9969-42247b9d3115/AlNi3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0d8ce5c2-eebf-4aa6-9969-42247b9d3115/AlNi3/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 2
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2400 | 0 | 1 | 1
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2049.89 K
Uncertainty = 10880.44 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2049.8939384000000 10856.785507283001
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 0 1 1
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.0250000000000004
==============================
Iteration 1
Current scale = 1.0250000000000004
Pressure = 4602.481907
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0250000000000004
==============================
Iteration 1
Current scale = 1.0250000000000004
Pressure = -2799.332021
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0250000000000004
==============================
Iteration 1
Current scale = 1.0250000000000004
Pressure = -6545.570500
Step reduced to 0.005
New scale = 1.0200000000000005
==============================
Iteration 2
Current scale = 1.0200000000000005
Pressure = 12937.923630
Step reduced to 0.0025
New scale = 1.0225000000000004
==============================
Iteration 3
Current scale = 1.0225000000000004
Pressure = 3819.747620
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 4
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1100 ...
Using scale from current temperature folder: 1.0400000000000005
==============================
Iteration 1
Current scale = 1.0400000000000005
Pressure = 5445.321970
New scale = 1.0500000000000005
==============================
Iteration 2
Current scale = 1.0500000000000005
Pressure = -22609.159870
Step reduced to 0.005
New scale = 1.0450000000000006
==============================
Iteration 3
Current scale = 1.0450000000000006
Pressure = -9661.464402
New scale = 1.0400000000000007
==============================
Iteration 4
Current scale = 1.0400000000000007
Pressure = 2281.972243
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0400000000000007
==============================
Iteration 1
Current scale = 1.0400000000000007
Pressure = 4939.801510
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0400000000000007
==============================
Iteration 1
Current scale = 1.0400000000000007
Pressure = -6178.117390
Step reduced to 0.005
New scale = 1.0350000000000008
==============================
Iteration 2
Current scale = 1.0350000000000008
Pressure = 17294.656570
Step reduced to 0.0025
New scale = 1.0375000000000008
==============================
Iteration 3
Current scale = 1.0375000000000008
Pressure = 10726.069367
New scale = 1.0400000000000007
==============================
Iteration 4
Current scale = 1.0400000000000007
Pressure = -340.139173
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/0d8ce5c2-eebf-4aa6-9969-42247b9d3115/AlNi3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0d8ce5c2-eebf-4aa6-9969-42247b9d3115/AlNi3/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 5
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 4 | 0 | 4
2400 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2197.24 K
Uncertainty = 107.69 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2197.1166439419717 108.06259538839251
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 0 4 4
2800 0 1 1
current fit
1 2197.1166439419717 108.06259538839251
possibilities:
current fit
0 2197.1166439419717 108.06259538839251
possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 8 MD duplicate(s) at 2000.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
2200, 2200, 4
Adaptive temp step = 100
2200
Start running job (temp, id) 2200 1000 ...
Using closest available scale or default: 1.0225000000000004
==============================
Iteration 1
Current scale = 1.0225000000000004
Pressure = 26935.966780
New scale = 1.0325000000000004
==============================
Iteration 2
Current scale = 1.0325000000000004
Pressure = -8687.042997
Step reduced to 0.005
New scale = 1.0275000000000005
==============================
Iteration 3
Current scale = 1.0275000000000005
Pressure = 7270.712160
Step reduced to 0.0025
New scale = 1.0300000000000005
==============================
Iteration 4
Current scale = 1.0300000000000005
Pressure = 335.872540
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1100 ...
Using scale from current temperature folder: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = -2718.722900
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1200 ...
Using scale from current temperature folder: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = 14230.854350
New scale = 1.0400000000000005
==============================
Iteration 2
Current scale = 1.0400000000000005
Pressure = -11864.824567
Step reduced to 0.005
New scale = 1.0350000000000006
==============================
Iteration 3
Current scale = 1.0350000000000006
Pressure = -1258.789515
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1300 ...
Using scale from current temperature folder: 1.0350000000000006
==============================
Iteration 1
Current scale = 1.0350000000000006
Pressure = -877.516709
Converged!
Now running full trajectory...
Completed!
==============================
2000, 2000, 8
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1400 ...
Using scale from current temperature folder: 1.0225000000000004
==============================
Iteration 1
Current scale = 1.0225000000000004
Pressure = -419.335725
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1500 ...
Using scale from current temperature folder: 1.0225000000000004
==============================
Iteration 1
Current scale = 1.0225000000000004
Pressure = 759.154150
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1600 ...
Using scale from current temperature folder: 1.0225000000000004
==============================
Iteration 1
Current scale = 1.0225000000000004
Pressure = 102.266990
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1700 ...
Using scale from current temperature folder: 1.0225000000000004
==============================
Iteration 1
Current scale = 1.0225000000000004
Pressure = 2813.795250
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/0d8ce5c2-eebf-4aa6-9969-42247b9d3115/AlNi3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0d8ce5c2-eebf-4aa6-9969-42247b9d3115/AlNi3/Dir_lammps/summary.out
Collected 20 folders
Wrote phase_pred.csv
Label counts:
solid = 13
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 8 | 0 | 8
2200 | 2 | 2 | 4
2400 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2206.04 K
Uncertainty = 46.25 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2206.2009386299892 46.287222821712604
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 8 0 8
2200 2 2 4
2400 0 4 4
2800 0 1 1
current fit
1 2206.2009386299892 46.287222821712604
possibilities:
current fit
0 2206.2009386299892 46.287222821712604
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 -5.579740 0.129626 1007.491635 11.643918 16.694301 -0.00000039 down 1.450e-08 Pm-3m (221)
1500/1 -5.505651 0.191032 1484.762260 11.887798 1906.149834 0.00000019 up 2.090e-09 P1 (1)
2000/1 -5.421840 0.257984 2005.137420 12.182701 3074.151671 -0.00000181 down 3.650e-08 P1 (1)
2000/2 -5.412302 0.256004 1989.748375 12.189900 4515.375697 -0.00000177 down 1.330e-07 P1 (1)
2000/3 -5.423849 0.257671 2002.698605 12.166720 3531.297933 -0.00000086 down 4.490e-08 P1 (1)
2000/4 -5.416407 0.254470 1977.821635 12.215891 -1748.722766 0.00000125 up 1.130e-07 P1 (1)
2000/5 -5.418330 0.255873 1988.725585 12.212845 -493.808906 0.00000112 up 1.270e-07 P1 (1)
2000/6 -5.420689 0.260089 2021.494715 12.216442 -1462.703038 0.00000065 up 2.120e-09 P1 (1)
2000/7 -5.417706 0.256510 1993.681060 12.223022 -1378.270415 0.00000018 up 8.410e-08 P1 (1)
2000/8 -5.418440 0.259579 2017.531655 12.225577 -2505.363747 -0.00000087 down 3.340e-08 P1 (1)
2200/1 -5.360568 0.284232 2209.145385 12.417679 313.809755 -0.00000145 down 1.320e-08 P1 (1)
2200/2 -5.329620 0.281578 2188.514040 12.534252 -417.517340 0.00000304 up 1.280e-07 P1 (1)
2200/3 -5.146784 0.282678 2197.065735 13.429482 -14863.975340 0.00001349 up 6.380e-05 P1 (1)
2200/4 -5.142218 0.283353 2202.312825 13.438624 -13761.936135 0.00001046 up 8.110e-05 P1 (1)
2400/1 -5.103469 0.304125 2363.759630 13.658130 -16561.479250 0.00001001 up 7.910e-05 P1 (1)
2400/2 -5.099574 0.306179 2379.718025 13.643984 -12416.542555 0.00001149 up 5.500e-05 P1 (1)
2400/3 -5.096552 0.302765 2353.189345 13.652851 -12322.117825 0.00001243 up 6.350e-05 P1 (1)
2400/4 -5.107650 0.307867 2392.838935 13.628140 -14883.298218 0.00001030 up 6.620e-05 P1 (1)
2800/1 -5.027918 0.358891 2789.417290 13.963041 -7434.878710 0.00000792 up 1.130e-04 P1 (1)
500/1 -5.641634 0.064919 504.567586 11.434721 -1224.363129 0.00000018 up 1.300e-09 Pm-3m (221)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/0d8ce5c2-eebf-4aa6-9969-42247b9d3115/AlNi3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0d8ce5c2-eebf-4aa6-9969-42247b9d3115/AlNi3/Dir_lammps/summary.out
Collected 20 folders
Wrote phase_pred.csv
Label counts:
solid = 13
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 8 | 0 | 8
2200 | 2 | 2 | 4
2400 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2206.17 K
Uncertainty = 45.98 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/0d8ce5c2-eebf-4aa6-9969-42247b9d3115/AlNi3/Dir_lammps/cost_table.out
Collected 71 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 20
Total log files (incl. subruns) = 71
Total wall time = 14:23:07
Total seconds = 51787
Total GPU hours = 14.39
====================================
=== PBE correction ===
N rows with PBE energy = 16
MT_LMP = 2206.168127335158
STD_LMP = 45.98145317188158
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -5.40006685
PBE_energy_eV_per_atom = -5.20963884
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -5.11196327
PBE_energy_eV_per_atom = -4.94192871
DH_LMP_raw_PBE = 0.28810358 eV/atom
DH_LMP_PBE = 0.24183362 eV/atom
DH_PBE = 0.22144017 eV/atom
Cp_solid_PBE = 1.69539622e-04 eV/atom/K
Cp_liquid_PBE = 1.45937376e-04 eV/atom/K
Cp_avg_PBE = 1.57738499e-04 eV/atom/K
DeltaT_PBE = 293.33 K
DH_raw_PBE = 0.26771013 eV/atom
MT_PBE = 2020.12545424 K
Al1 Ni3 1.0 3.5229346000000001 0.0000000000000000 -0.0000000000000000 0.0000000000000000 3.5231152899999998 0.0000000000000000 0.0000000000000000 0.0000000000000000 3.5231142900000001 Al Ni 1 3 direct 0.0000000000000000 -0.0000000000000000 -0.0000000000000000 Al 0.0000000000000000 0.5000000000000000 0.5000000000000000 Ni 0.5000000000000000 0.0000000000000000 0.5000000000000000 Ni 0.5000000000000000 0.5000000000000000 0.0000000000000000 Ni
No output files have been received yet.