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:
0.0000000000000000 0.0000000000000000 -10.384714499999999
7.9723232099999990 8.2850855699999997 0.0000000000000000
7.9723262400000001 -8.2850855699999997 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.385 11.498 11.498 92.204 90.000 90.000
In UNIT-cell, number of atoms: 2 2 total: 4
Inverse Matrix is:
0.0000000000000000 6.2716963652029362E-002 6.2716963652029362E-002
0.0000000000000000 6.0349418336327454E-002 -6.0349395399642215E-002
-9.6295377210418281E-002 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 60 60 total: 120
POSCAR_STRCT atoms = 120
Accepted radius = 11 with 120 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/3eca077d-8d8e-47cb-bf07-6a39277d8d1a/Ga2N2/Dir_lammps
['Ga', 'N']
elements: ['Ga', 'N']
counts: [60, 60]
solid atom IDs: 1:120
liquid atom IDs: 121:240
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 = 10290.390390
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -31575.340500
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -11246.689070
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 10290.394760
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = -646.807742
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 = 18893.597300
New scale = 1.0125000000000002
==============================
Iteration 2
Current scale = 1.0125000000000002
Pressure = -24538.699200
Step reduced to 0.005
New scale = 1.0075000000000003
==============================
Iteration 3
Current scale = 1.0075000000000003
Pressure = -4463.785740
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 = 89829.465200
New scale = 1.0175000000000003
==============================
Iteration 2
Current scale = 1.0175000000000003
Pressure = 76967.048500
New scale = 1.0275000000000003
==============================
Iteration 3
Current scale = 1.0275000000000003
Pressure = 35566.165020
New scale = 1.0375000000000003
==============================
Iteration 4
Current scale = 1.0375000000000003
Pressure = 27394.280500
New scale = 1.0475000000000003
==============================
Iteration 5
Current scale = 1.0475000000000003
Pressure = 18080.161890
New scale = 1.0575000000000003
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0575000000000003
==============================
Iteration 1
Current scale = 1.0575000000000003
Pressure = 20622.889600
New scale = 1.0675000000000003
==============================
Iteration 2
Current scale = 1.0675000000000003
Pressure = 6549.109660
New scale = 1.0775000000000003
==============================
Iteration 3
Current scale = 1.0775000000000003
Pressure = -2737.598930
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/3eca077d-8d8e-47cb-bf07-6a39277d8d1a/Ga2N2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/3eca077d-8d8e-47cb-bf07-6a39277d8d1a/Ga2N2/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 2
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1007.98 K
Uncertainty = 7586.65 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7605.9023400050837
500 1 0 1
1000 1 0 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1250.0000000000000 K
1250, 1250, 1
Adaptive temp step = 100
1250
Start running job (temp, id) 1250 1000 ...
Using closest available scale or default: 1.0075000000000003
==============================
Iteration 1
Current scale = 1.0075000000000003
Pressure = 10548.536240
New scale = 1.0175000000000003
==============================
Iteration 2
Current scale = 1.0175000000000003
Pressure = -25097.256900
Step reduced to 0.005
New scale = 1.0125000000000004
==============================
Iteration 3
Current scale = 1.0125000000000004
Pressure = -7014.365444
New scale = 1.0075000000000005
==============================
Iteration 4
Current scale = 1.0075000000000005
Pressure = 7966.209840
Step reduced to 0.0025
New scale = 1.0100000000000005
==============================
Iteration 5
Current scale = 1.0100000000000005
Pressure = -516.739592
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/3eca077d-8d8e-47cb-bf07-6a39277d8d1a/Ga2N2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/3eca077d-8d8e-47cb-bf07-6a39277d8d1a/Ga2N2/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 2
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 1 | 0 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1274.99 K
Uncertainty = 7349.94 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1274.9873009999999 7354.0406985613690
500 1 0 1
1000 1 0 1
1250 1 0 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1375.0000000000000 K
1375, 1375, 1
Adaptive temp step = 100
1375
Start running job (temp, id) 1375 1000 ...
Using closest available scale or default: 1.0575000000000003
==============================
Iteration 1
Current scale = 1.0575000000000003
Pressure = -40678.281200
Step reduced to 0.005
New scale = 1.0525000000000004
==============================
Iteration 2
Current scale = 1.0525000000000004
Pressure = -17661.722610
New scale = 1.0475000000000005
==============================
Iteration 3
Current scale = 1.0475000000000005
Pressure = -17735.719460
New scale = 1.0425000000000006
==============================
Iteration 4
Current scale = 1.0425000000000006
Pressure = -12210.415500
New scale = 1.0375000000000008
==============================
Iteration 5
Current scale = 1.0375000000000008
Pressure = -2561.642337
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/3eca077d-8d8e-47cb-bf07-6a39277d8d1a/Ga2N2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/3eca077d-8d8e-47cb-bf07-6a39277d8d1a/Ga2N2/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
1250 | 1 | 0 | 1
1375 | 1 | 0 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1387.72 K
Uncertainty = 7152.81 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1387.7171264999999 7138.0870577348669
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 1 0 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
1375, 1375, 4
Adaptive temp step = 100
1375
Start running job (temp, id) 1375 1100 ...
Using scale from current temperature folder: 1.0375000000000008
==============================
Iteration 1
Current scale = 1.0375000000000008
Pressure = 8997.771122
New scale = 1.0475000000000008
==============================
Iteration 2
Current scale = 1.0475000000000008
Pressure = -6753.213500
Step reduced to 0.005
New scale = 1.0425000000000009
==============================
Iteration 3
Current scale = 1.0425000000000009
Pressure = -1633.609860
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1200 ...
Using scale from current temperature folder: 1.0425000000000009
==============================
Iteration 1
Current scale = 1.0425000000000009
Pressure = -281.865600
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1300 ...
Using scale from current temperature folder: 1.0425000000000009
==============================
Iteration 1
Current scale = 1.0425000000000009
Pressure = -5544.731460
Step reduced to 0.005
New scale = 1.037500000000001
==============================
Iteration 2
Current scale = 1.037500000000001
Pressure = 11555.379700
Step reduced to 0.0025
New scale = 1.040000000000001
==============================
Iteration 3
Current scale = 1.040000000000001
Pressure = 6672.740230
New scale = 1.0425000000000009
==============================
Iteration 4
Current scale = 1.0425000000000009
Pressure = 5621.018510
New scale = 1.0450000000000008
==============================
Iteration 5
Current scale = 1.0450000000000008
Pressure = 9781.044180
New scale = 1.0475000000000008
Now running full trajectory...
Completed!
==============================
1500, 1500, 4
Adaptive temp step = 100
1500
Start running job (temp, id) 1500 1100 ...
Using scale from current temperature folder: 1.0575000000000003
==============================
Iteration 1
Current scale = 1.0575000000000003
Pressure = -590.285000
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1200 ...
Using scale from current temperature folder: 1.0575000000000003
==============================
Iteration 1
Current scale = 1.0575000000000003
Pressure = 3803.467280
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1300 ...
Using scale from current temperature folder: 1.0575000000000003
==============================
Iteration 1
Current scale = 1.0575000000000003
Pressure = 740.761761
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/3eca077d-8d8e-47cb-bf07-6a39277d8d1a/Ga2N2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/3eca077d-8d8e-47cb-bf07-6a39277d8d1a/Ga2N2/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 3
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 1 | 0 | 1
1375 | 4 | 0 | 4
1500 | 2 | 2 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1501.78 K
Uncertainty = 6563.73 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1501.7761796550001 6562.2082499220151
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 4 0 4
1500 2 2 4
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 1 MD duplicate(s) at 1750.0000000000000 K
next job: 1 MD duplicate(s) at 1750.0000000000000 K
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
1750, 1750, 1
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1000 ...
Using closest available scale or default: 1.0775000000000003
==============================
Iteration 1
Current scale = 1.0775000000000003
Pressure = -19921.112910
Step reduced to 0.005
New scale = 1.0725000000000005
==============================
Iteration 2
Current scale = 1.0725000000000005
Pressure = -10028.480330
New scale = 1.0675000000000006
==============================
Iteration 3
Current scale = 1.0675000000000006
Pressure = -8806.893750
New scale = 1.0625000000000007
==============================
Iteration 4
Current scale = 1.0625000000000007
Pressure = 5749.497920
Step reduced to 0.0025
New scale = 1.0650000000000006
==============================
Iteration 5
Current scale = 1.0650000000000006
Pressure = 3257.367780
Converged!
Now running full trajectory...
Completed!
==============================
1750, 1750, 1
Adaptive temp step = 100
1750
Wrote /data/qhong7/qhong7/sluschi_auto/3eca077d-8d8e-47cb-bf07-6a39277d8d1a/Ga2N2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/3eca077d-8d8e-47cb-bf07-6a39277d8d1a/Ga2N2/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 1 | 0 | 1
1375 | 4 | 0 | 4
1500 | 2 | 2 | 4
1750 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1498.10 K
Uncertainty = 5549.29 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1498.0950238074561 5518.8939227326982
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 4 0 4
1500 2 2 4
1750 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 1 MD duplicate(s) at 1625.0000000000000 K
next job: 1 MD duplicate(s) at 1625.0000000000000 K
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 1
Adaptive temp step = 100
1625
Start running job (temp, id) 1625 1000 ...
Using closest available scale or default: 1.0575000000000003
==============================
Iteration 1
Current scale = 1.0575000000000003
Pressure = 7979.786466
New scale = 1.0675000000000003
==============================
Iteration 2
Current scale = 1.0675000000000003
Pressure = -5407.636327
Step reduced to 0.005
New scale = 1.0625000000000004
==============================
Iteration 3
Current scale = 1.0625000000000004
Pressure = -1546.645030
Converged!
Now running full trajectory...
Completed!
==============================
1625, 1625, 1
Adaptive temp step = 100
1625
Wrote /data/qhong7/qhong7/sluschi_auto/3eca077d-8d8e-47cb-bf07-6a39277d8d1a/Ga2N2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/3eca077d-8d8e-47cb-bf07-6a39277d8d1a/Ga2N2/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 5
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 1 | 0 | 1
1375 | 4 | 0 | 4
1500 | 2 | 2 | 4
1625 | 0 | 1 | 1
1750 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1560.98 K
Uncertainty = 185.09 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1561.7645003088810 185.80656523759413
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 4 0 4
1500 2 2 4
1625 0 1 1
1750 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
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 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
Start running job (temp, id) 1625 1100 ...
Using scale from current temperature folder: 1.0625000000000004
==============================
Iteration 1
Current scale = 1.0625000000000004
Pressure = 4487.065510
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1625 1200 ...
Using scale from current temperature folder: 1.0625000000000004
==============================
Iteration 1
Current scale = 1.0625000000000004
Pressure = -2025.868460
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1625 1300 ...
Using scale from current temperature folder: 1.0625000000000004
==============================
Iteration 1
Current scale = 1.0625000000000004
Pressure = -1619.496884
Converged!
Now running full trajectory...
Completed!
==============================
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
Wrote /data/qhong7/qhong7/sluschi_auto/3eca077d-8d8e-47cb-bf07-6a39277d8d1a/Ga2N2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/3eca077d-8d8e-47cb-bf07-6a39277d8d1a/Ga2N2/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 1 | 0 | 1
1375 | 4 | 0 | 4
1500 | 2 | 2 | 4
1625 | 1 | 3 | 4
1750 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1638.83 K
Uncertainty = 332.49 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1638.6154437164062 332.80398022907838
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 4 0 4
1500 2 2 4
1625 1 3 4
1750 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
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 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1100 ...
Using scale from current temperature folder: 1.0650000000000006
==============================
Iteration 1
Current scale = 1.0650000000000006
Pressure = 2289.307670
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1200 ...
Using scale from current temperature folder: 1.0650000000000006
==============================
Iteration 1
Current scale = 1.0650000000000006
Pressure = 10877.652300
New scale = 1.0750000000000006
==============================
Iteration 2
Current scale = 1.0750000000000006
Pressure = -12231.435750
Step reduced to 0.005
New scale = 1.0700000000000007
==============================
Iteration 3
Current scale = 1.0700000000000007
Pressure = -6865.797567
New scale = 1.0650000000000008
==============================
Iteration 4
Current scale = 1.0650000000000008
Pressure = 7707.115220
Step reduced to 0.0025
New scale = 1.0675000000000008
==============================
Iteration 5
Current scale = 1.0675000000000008
Pressure = 1152.743300
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1300 ...
Using scale from current temperature folder: 1.0675000000000008
==============================
Iteration 1
Current scale = 1.0675000000000008
Pressure = -6537.309630
Step reduced to 0.005
New scale = 1.0625000000000009
==============================
Iteration 2
Current scale = 1.0625000000000009
Pressure = 2509.784847
Converged!
Now running full trajectory...
Completed!
==============================
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
Wrote /data/qhong7/qhong7/sluschi_auto/3eca077d-8d8e-47cb-bf07-6a39277d8d1a/Ga2N2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/3eca077d-8d8e-47cb-bf07-6a39277d8d1a/Ga2N2/Dir_lammps/summary.out
Collected 20 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 10
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 1 | 0 | 1
1375 | 4 | 0 | 4
1500 | 2 | 2 | 4
1625 | 1 | 3 | 4
1750 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1524.77 K
Uncertainty = 56.40 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1524.8743801626372 56.581986888185689
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 4 0 4
1500 2 2 4
1625 1 3 4
1750 0 4 4
2000 0 1 1
current fit
1 1524.8743801626372 56.581986888185689
possibilities:
current fit
1 1524.4977412188914 56.181145861070156
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 -6.017602 0.129192 1003.655559 11.999969 -1417.159862 -0.00000007 down 1.740e-08 P1 (1)
1250/1 -5.979296 0.158946 1234.804435 12.061508 380.725420 0.00000027 up 7.590e-09 P2_1 (4)
1375/1 -5.850350 0.188965 1468.013330 12.368582 -6430.487913 -0.00003210 down 3.670e-07 P1 (1)
1375/2 -5.670132 0.177196 1376.581175 13.243591 -3155.978284 -0.00000378 down 3.240e-08 P1 (1)
1375/3 -5.634528 0.175823 1365.915515 13.472829 1366.334467 -0.00000384 down 1.500e-06 P1 (1)
1375/4 -5.619749 0.178116 1383.733885 13.546032 903.195557 -0.00000578 down 2.280e-06 P1 (1)
1500/1 -5.592512 0.195223 1516.628175 13.967258 180.598751 -0.00001110 down 1.680e-05 P1 (1)
1500/2 -5.585265 0.195522 1518.952560 13.685810 3231.515365 -0.00000599 down 2.540e-06 P1 (1)
1500/3 -5.566997 0.191554 1488.125245 14.000085 5715.986582 -0.00000561 down 1.020e-05 P1 (1)
1500/4 -5.642767 0.194602 1511.805910 13.489148 -11454.203355 -0.00001461 down 1.760e-06 P1 (1)
1625/1 -5.511029 0.208229 1617.666610 14.596785 -7300.410492 -0.00000371 down 5.900e-06 P1 (1)
1625/2 -5.575265 0.210400 1634.538675 13.708389 1379.267711 -0.00000602 down 2.210e-06 P1 (1)
1625/3 -5.551099 0.207886 1615.007530 14.219510 -994.326345 0.00000146 up 1.150e-05 P1 (1)
1625/4 -5.505555 0.209119 1624.584765 14.505373 -5135.650665 -0.00000254 down 8.920e-06 P1 (1)
1750/1 -5.549870 0.227886 1770.379340 14.408556 -5601.823800 -0.00000547 down 3.570e-06 P1 (1)
1750/2 -5.498678 0.227587 1768.054975 14.569395 -5110.722844 -0.00000376 down 1.050e-05 P1 (1)
1750/3 -5.510533 0.226863 1762.429110 14.579531 -626.263565 -0.00000248 down 1.370e-05 P1 (1)
1750/4 -5.461822 0.224623 1745.030905 15.012359 2525.454845 -0.00000056 down 2.730e-05 P1 (1)
2000/1 -5.395514 0.256288 1991.025345 15.515820 16828.218200 0.00000132 up 1.740e-05
500/1 -6.087291 0.064947 504.553683 11.840385 -325.954266 0.00000001 up 3.230e-09 P2_1 (4)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/3eca077d-8d8e-47cb-bf07-6a39277d8d1a/Ga2N2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/3eca077d-8d8e-47cb-bf07-6a39277d8d1a/Ga2N2/Dir_lammps/summary.out
Collected 20 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 10
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 1 | 0 | 1
1375 | 4 | 0 | 4
1500 | 2 | 2 | 4
1625 | 1 | 3 | 4
1750 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1524.63 K
Uncertainty = 56.36 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/3eca077d-8d8e-47cb-bf07-6a39277d8d1a/Ga2N2/Dir_lammps/cost_table.out
Collected 77 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 20
Total log files (incl. subruns) = 77
Total wall time = 16:06:33
Total seconds = 57993
Total GPU hours = 16.11
====================================
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 1524.6270615752112
STD_LMP = 56.357091226113475
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -5.66438363
PBE_energy_eV_per_atom = -5.57191849
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -5.54740750
PBE_energy_eV_per_atom = -5.45850819
DH_LMP_raw_PBE = 0.11697613 eV/atom
DH_LMP_PBE = 0.06372804 eV/atom
DH_PBE = 0.06016221 eV/atom
Cp_solid_PBE = 4.77732396e-04 eV/atom/K
Cp_liquid_PBE = 3.50571262e-04 eV/atom/K
Cp_avg_PBE = 4.14151829e-04 eV/atom/K
DeltaT_PBE = 128.57 K
DH_raw_PBE = 0.11341030 eV/atom
MT_PBE = 1439.31831846 K
Ga2 N2 1.0 3.1889298899999998 -0.0000000000000000 0.0000000000000000 -1.5944654500000000 2.7616951900000002 0.0000000000000000 0.0000000000000000 0.0000000000000000 5.1923572499999997 Ga N 2 2 direct 0.6666670000000000 0.3333330000000000 0.4990837100000000 Ga 0.3333330000000000 0.6666670000000000 0.9990837100000000 Ga 0.6666670000000000 0.3333330000000000 0.8759162900000000 N 0.3333330000000000 0.6666670000000000 0.3759162900000000 N
No output files have been received yet.