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)
=======================================================================================================
Generating solid with radius = 11
*** Generate a supercell from the current unitcell ***
The supercell is:
4.2561666799999998 0.0000000000000000 -9.8291953900000006
9.2216951399999996 -4.0127537599999998 3.6859482899999998
-3.5468039000000000 -10.031884399999999 -1.2286494499999998
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.711 10.711 10.711 88.492 91.508 88.492
In UNIT-cell, number of atoms: 1 total: 1
Inverse Matrix is:
3.4138499991428560E-002 8.0325881770335311E-002 -3.2130352708134129E-002
-1.4199681067157128E-003 -3.2659386938166890E-002 -8.6618414608582994E-002
-8.6955322375710895E-002 3.4782128950284354E-002 -1.3912851580113746E-002
In SUPER-cell, number of atoms: 117 total: 117
POSCAR_STRCT atoms = 117
Accepted radius = 11 with 117 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/8c4c4371-da12-4ee8-ae9f-ff8102995834/Ni/Dir_lammps
['Ni']
elements: ['Ni']
counts: [117]
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 = 11822.895270
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -38046.321600
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -14154.468350
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 11822.895270
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = -1422.970338
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0025000000000002
==============================
Iteration 1
Current scale = 1.0025000000000002
Pressure = 70116.774800
New scale = 1.0125000000000002
==============================
Iteration 2
Current scale = 1.0125000000000002
Pressure = 17920.592700
New scale = 1.0225000000000002
==============================
Iteration 3
Current scale = 1.0225000000000002
Pressure = -22141.522150
Step reduced to 0.005
New scale = 1.0175000000000003
==============================
Iteration 4
Current scale = 1.0175000000000003
Pressure = -4186.595338
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0175000000000003
==============================
Iteration 1
Current scale = 1.0175000000000003
Pressure = 40013.504600
New scale = 1.0275000000000003
==============================
Iteration 2
Current scale = 1.0275000000000003
Pressure = 1049.584337
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = 31839.321110
New scale = 1.0375000000000003
==============================
Iteration 2
Current scale = 1.0375000000000003
Pressure = -1442.511678
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/8c4c4371-da12-4ee8-ae9f-ff8102995834/Ni/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/8c4c4371-da12-4ee8-ae9f-ff8102995834/Ni/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 1
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1514.74 K
Uncertainty = 7233.55 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1514.7393730000001 7248.7022475616895
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1750.0000000000000 K
1750, 1750, 1
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1000 ...
Using closest available scale or default: 1.0375000000000003
==============================
Iteration 1
Current scale = 1.0375000000000003
Pressure = -17537.273980
Step reduced to 0.005
New scale = 1.0325000000000004
==============================
Iteration 2
Current scale = 1.0325000000000004
Pressure = -2888.619497
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/8c4c4371-da12-4ee8-ae9f-ff8102995834/Ni/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/8c4c4371-da12-4ee8-ae9f-ff8102995834/Ni/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
1750 | 1 | 0 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1771.86 K
Uncertainty = 6974.96 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1771.8571099999999 6976.3675733732834
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1875.0000000000000 K
1875, 1875, 1
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1000 ...
Using closest available scale or default: 1.0375000000000003
==============================
Iteration 1
Current scale = 1.0375000000000003
Pressure = -10052.679899
Step reduced to 0.005
New scale = 1.0325000000000004
==============================
Iteration 2
Current scale = 1.0325000000000004
Pressure = 3460.616010
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/8c4c4371-da12-4ee8-ae9f-ff8102995834/Ni/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/8c4c4371-da12-4ee8-ae9f-ff8102995834/Ni/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
1750 | 1 | 0 | 1
1875 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1793.55 K
Uncertainty = 6983.58 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1793.5516874999998 7000.4713438500348
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
1750, 1750, 4
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1100 ...
Using scale from current temperature folder: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = 884.469560
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1200 ...
Using scale from current temperature folder: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = -3599.647441
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1300 ...
Using scale from current temperature folder: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = -5453.952580
Step reduced to 0.005
New scale = 1.0275000000000005
==============================
Iteration 2
Current scale = 1.0275000000000005
Pressure = 13627.992350
Step reduced to 0.0025
New scale = 1.0300000000000005
==============================
Iteration 3
Current scale = 1.0300000000000005
Pressure = 5341.913710
New scale = 1.0325000000000004
==============================
Iteration 4
Current scale = 1.0325000000000004
Pressure = -5498.299752
Step reduced to 0.00125
New scale = 1.0312500000000004
==============================
Iteration 5
Current scale = 1.0312500000000004
Pressure = -340.194000
Converged!
Now running full trajectory...
Completed!
==============================
1875, 1875, 4
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1100 ...
Using scale from current temperature folder: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = 4624.623761
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1200 ...
Using scale from current temperature folder: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = 4265.636503
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1300 ...
Using scale from current temperature folder: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = -3580.330123
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/8c4c4371-da12-4ee8-ae9f-ff8102995834/Ni/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/8c4c4371-da12-4ee8-ae9f-ff8102995834/Ni/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 2 | 2 | 4
1875 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1665.75 K
Uncertainty = 289.62 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1666.4394573754030 291.38865728939214
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 2 2 4
1875 0 4 4
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 1 MD duplicate(s) at 1625.0000000000000 K
1625, 1625, 1
Adaptive temp step = 100
1625
Start running job (temp, id) 1625 1000 ...
Using closest available scale or default: 1.0312500000000004
==============================
Iteration 1
Current scale = 1.0312500000000004
Pressure = -5691.018730
Step reduced to 0.005
New scale = 1.0262500000000006
==============================
Iteration 2
Current scale = 1.0262500000000006
Pressure = 13457.191740
Step reduced to 0.0025
New scale = 1.0287500000000005
==============================
Iteration 3
Current scale = 1.0287500000000005
Pressure = 3342.435809
Converged!
Now running full trajectory...
Completed!
==============================
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1625, 1625, 1
Adaptive temp step = 100
1625
Wrote /projects/bhin/hqj/sluschi_auto/8c4c4371-da12-4ee8-ae9f-ff8102995834/Ni/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/8c4c4371-da12-4ee8-ae9f-ff8102995834/Ni/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1625 | 1 | 0 | 1
1750 | 2 | 2 | 4
1875 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1713.17 K
Uncertainty = 122.41 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1712.2513650879177 123.51723994446296
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 1 0 1
1750 2 2 4
1875 0 4 4
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
1625, 1625, 4
Adaptive temp step = 100
1625
Start running job (temp, id) 1625 1100 ...
Using scale from current temperature folder: 1.0287500000000005
==============================
Iteration 1
Current scale = 1.0287500000000005
Pressure = 7168.361334
New scale = 1.0387500000000005
==============================
Iteration 2
Current scale = 1.0387500000000005
Pressure = -28855.740900
Step reduced to 0.005
New scale = 1.0337500000000006
==============================
Iteration 3
Current scale = 1.0337500000000006
Pressure = -12775.443270
New scale = 1.0287500000000007
==============================
Iteration 4
Current scale = 1.0287500000000007
Pressure = 7168.772478
Step reduced to 0.0025
New scale = 1.0312500000000007
==============================
Iteration 5
Current scale = 1.0312500000000007
/projects/bhin/hqj/sluschi_auto/8c4c4371-da12-4ee8-ae9f-ff8102995834/Ni/Dir_lammps
['Ni']
elements: ['Ni']
counts: [117]
Original Tm = 1000.0
New temp = 500
New temp_end = 2000
500, 2000, 1
Adaptive temp step = 500
500
1000
1500
2000
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/8c4c4371-da12-4ee8-ae9f-ff8102995834/Ni/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/8c4c4371-da12-4ee8-ae9f-ff8102995834/Ni/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1625 | 1 | 0 | 1
1750 | 2 | 2 | 4
1875 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1713.02 K
Uncertainty = 121.99 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1713.2548501233698 122.18052761412162
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 1 0 1
1750 2 2 4
1875 0 4 4
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
1625, 1625, 4
Adaptive temp step = 100
1625
Start running job (temp, id) 1625 1100 ...
Using scale from current temperature folder: 1.0287500000000005
==============================
Iteration 1
Current scale = 1.0287500000000005
Pressure = 7168.212408
New scale = 1.0387500000000005
==============================
Iteration 2
Current scale = 1.0387500000000005
Pressure = -28855.933700
Step reduced to 0.005
New scale = 1.0337500000000006
==============================
Iteration 3
Current scale = 1.0337500000000006
Pressure = -12775.532220
New scale = 1.0287500000000007
==============================
Iteration 4
Current scale = 1.0287500000000007
Pressure = 7168.342086
Step reduced to 0.0025
New scale = 1.0312500000000007
==============================
Iteration 5
Current scale = 1.0312500000000007
Pressure = -4652.288590
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1625 1200 ...
Using scale from current temperature folder: 1.0312500000000007
==============================
Iteration 1
Current scale = 1.0312500000000007
Pressure = 789.729100
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1625 1300 ...
Using scale from current temperature folder: 1.0312500000000007
==============================
Iteration 1
Current scale = 1.0312500000000007
Pressure = -9573.373440
Step reduced to 0.005
New scale = 1.0262500000000008
==============================
Iteration 2
Current scale = 1.0262500000000008
Pressure = 11942.143610
Step reduced to 0.0025
New scale = 1.0287500000000007
==============================
Iteration 3
Current scale = 1.0287500000000007
Pressure = -25.668854
Converged!
Now running full trajectory...
Completed!
==============================
1750, 1750, 4
Adaptive temp step = 100
1750
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
Wrote /projects/bhin/hqj/sluschi_auto/8c4c4371-da12-4ee8-ae9f-ff8102995834/Ni/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/8c4c4371-da12-4ee8-ae9f-ff8102995834/Ni/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 8
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1625 | 3 | 1 | 4
1750 | 2 | 2 | 4
1875 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1709.90 K
Uncertainty = 1297.18 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1709.9025762289998 1298.3156986372737
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 3 1 4
1750 2 2 4
1875 0 4 4
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
1500, 1500, 4
Adaptive temp step = 100
1500
Start running job (temp, id) 1500 1100 ...
Using scale from current temperature folder: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = -4713.984980
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1200 ...
Using scale from current temperature folder: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = -5793.754700
Step reduced to 0.005
New scale = 1.0225000000000004
==============================
Iteration 2
Current scale = 1.0225000000000004
Pressure = 16369.676230
Step reduced to 0.0025
New scale = 1.0250000000000004
==============================
Iteration 3
Current scale = 1.0250000000000004
Pressure = 5805.794580
New scale = 1.0275000000000003
==============================
Iteration 4
Current scale = 1.0275000000000003
Pressure = -5793.836840
Step reduced to 0.00125
New scale = 1.0262500000000003
==============================
Iteration 5
Current scale = 1.0262500000000003
Pressure = -305.864214
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1300 ...
Using scale from current temperature folder: 1.0262500000000003
==============================
Iteration 1
Current scale = 1.0262500000000003
Pressure = 5462.488520
New scale = 1.0362500000000003
==============================
Iteration 2
Current scale = 1.0362500000000003
Pressure = -28603.709800
Step reduced to 0.005
New scale = 1.0312500000000004
==============================
Iteration 3
Current scale = 1.0312500000000004
Pressure = -13182.238583
New scale = 1.0262500000000006
==============================
Iteration 4
Current scale = 1.0262500000000006
Pressure = 5463.151766
Step reduced to 0.0025
New scale = 1.0287500000000005
==============================
Iteration 5
Current scale = 1.0287500000000005
Pressure = -3453.643412
Converged!
Now running full trajectory...
Completed!
==============================
1625, 1625, 4
Adaptive temp step = 100
1625
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
Wrote /projects/bhin/hqj/sluschi_auto/8c4c4371-da12-4ee8-ae9f-ff8102995834/Ni/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/8c4c4371-da12-4ee8-ae9f-ff8102995834/Ni/Dir_lammps/summary.out
Collected 19 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 8
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 4 | 0 | 4
1625 | 3 | 1 | 4
1750 | 2 | 2 | 4
1875 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1724.65 K
Uncertainty = 72.05 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1724.4776568122584 71.972660274557256
500 1 0 1
1000 1 0 1
1500 4 0 4
1625 3 1 4
1750 2 2 4
1875 0 4 4
2000 0 1 1
current fit
1 1724.4776568122584 71.972660274557256
possibilities:
current fit
1 1724.6887099412402 71.883490841876110
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 -5.648005 0.129124 1003.231042 11.426375 -14072.456925 0.00000153 up 2.730e-08
1500/1 -5.579722 0.191676 1489.235990 11.407932 26636.256450 -0.00000711 down 2.760e-08
1500/2 -5.576697 0.190928 1483.425845 11.444920 21775.765350 -0.00000379 down 4.970e-08
1500/3 -5.575079 0.193941 1506.830210 11.512627 11865.637975 -0.00000984 down 5.160e-08
1500/4 -5.579887 0.193160 1500.766240 11.424332 23299.683065 -0.00000575 down 1.190e-07
1625/1 -5.554979 0.210461 1635.182965 11.516717 21691.372400 -0.00001076 down 3.030e-08
1625/2 -5.479556 0.214500 1666.566805 12.006890 -17088.841935 -0.00001341 down 4.270e-06
1625/3 -5.555893 0.206355 1603.281285 11.463801 29255.149100 -0.00000952 down 1.140e-08
1625/4 -5.550943 0.209723 1629.449275 11.556644 16505.798975 -0.00001491 down 4.340e-08
1750/1 -5.506067 0.225509 1752.099895 11.866218 -8615.620914 -0.00001955 down 1.960e-07
1750/2 -5.328073 0.226109 1756.761370 12.524262 -8101.625658 0.00000536 up 4.010e-05
1750/3 -5.344612 0.222700 1730.273990 12.358336 4015.194734 0.00000964 up 4.150e-05
1750/4 -5.519379 0.227045 1764.037450 11.719925 6978.180652 -0.00001522 down 7.840e-08
1875/1 -5.295937 0.239349 1859.628905 12.717271 -13962.168765 0.00000720 up 4.630e-05
1875/2 -5.288226 0.240802 1870.921240 12.768155 -14098.249795 0.00000601 up 4.720e-05
1875/3 -5.298620 0.240112 1865.561270 12.666407 -8319.359365 0.00000648 up 5.380e-05
1875/4 -5.283797 0.240099 1865.460675 12.758429 -12273.602405 0.00000817 up 6.840e-05
2000/1 -5.264982 0.256677 1994.263060 12.813790 -8234.032335 0.00000750 up 7.300e-05
500/1 -5.721509 0.064365 500.084286 11.113267 950.647163 0.00000007 up 1.490e-09
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/8c4c4371-da12-4ee8-ae9f-ff8102995834/Ni/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/8c4c4371-da12-4ee8-ae9f-ff8102995834/Ni/Dir_lammps/summary.out
Collected 19 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 8
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 4 | 0 | 4
1625 | 3 | 1 | 4
1750 | 2 | 2 | 4
1875 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1724.84 K
Uncertainty = 72.40 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/8c4c4371-da12-4ee8-ae9f-ff8102995834/Ni/Dir_lammps/cost_table.out
Collected 69 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 19
Total log files (incl. subruns) = 69
Total wall time = 53:48:19
Total seconds = 193699
Total GPU hours = 53.81
====================================
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 1724.8419782942908
STD_LMP = 72.395650186356
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -5.54229051
PBE_energy_eV_per_atom = -5.26247187
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -5.39665655
PBE_energy_eV_per_atom = -5.12522297
DH_LMP_raw_PBE = 0.14563396 eV/atom
DH_LMP_PBE = 0.13823932 eV/atom
DH_PBE = 0.12985426 eV/atom
Cp_solid_PBE = 1.47892867e-04 eV/atom/K
Cp_liquid_PBE = 6.15821282e-04 eV/atom/K
Cp_avg_PBE = 2.21839300e-04 eV/atom/K
DeltaT_PBE = 33.33 K
DH_raw_PBE = 0.13724890 eV/atom
MT_PBE = 1620.21974348 K
Ni1 1.0 2.1280833399999999 -0.0000000000000000 1.2286494299999999 0.7093607800000000 2.0063768799999999 1.2286494299999999 -0.0000000000000000 -0.0000000000000000 2.4572988499999999 Ni 1 direct -0.0000000000000000 -0.0000000000000000 0.0000000000000000 Ni
No output files have been received yet.