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:
5.6758074699999996 8.0268046500000008 6.5538585600000001
2.8379037499999997 -8.0268046500000008 8.1923232000000006
10.405647049999999 -2.6756015500000001 -4.9153939199999996
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.815 11.815 11.815 85.588 87.796 87.796
In UNIT-cell, number of atoms: 1 1 total: 2
Inverse Matrix is:
3.7372869476047149E-002 1.3347453384302555E-002 7.2076248275233804E-002
6.0403673237795004E-002 -5.8516058387380221E-002 -1.6988532995240373E-002
4.6236930543448136E-002 6.0108009706482578E-002 -4.1613237489103318E-002
In SUPER-cell, number of atoms: 66 66 total: 132
POSCAR_STRCT atoms = 132
Accepted radius = 11 with 132 atoms
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/data/qhong7/qhong7/sluschi_auto/aca5072f-1cf6-4fe4-8c68-e057873f0fc8/HfC/Dir_lammps
['Hf', 'C']
elements: ['Hf', 'C']
counts: [66, 66]
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 = -4399.660570
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 14723.088890
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -43696.370800
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -16232.928100
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 14723.135960
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = -526.965693
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0025000000000002
==============================
Iteration 1
Current scale = 1.0025000000000002
Pressure = 23773.426300
New scale = 1.0125000000000002
==============================
Iteration 2
Current scale = 1.0125000000000002
Pressure = -36095.233700
Step reduced to 0.005
New scale = 1.0075000000000003
==============================
Iteration 3
Current scale = 1.0075000000000003
Pressure = -6645.769690
New scale = 1.0025000000000004
==============================
Iteration 4
Current scale = 1.0025000000000004
Pressure = 23763.995700
Step reduced to 0.0025
New scale = 1.0050000000000003
==============================
Iteration 5
Current scale = 1.0050000000000003
Pressure = 9010.986930
New scale = 1.0075000000000003
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0075000000000003
==============================
Iteration 1
Current scale = 1.0075000000000003
Pressure = 20419.601300
New scale = 1.0175000000000003
==============================
Iteration 2
Current scale = 1.0175000000000003
Pressure = -35333.489600
Step reduced to 0.005
New scale = 1.0125000000000004
==============================
Iteration 3
Current scale = 1.0125000000000004
Pressure = -9017.210190
New scale = 1.0075000000000005
==============================
Iteration 4
Current scale = 1.0075000000000005
Pressure = 21071.183600
Step reduced to 0.0025
New scale = 1.0100000000000005
==============================
Iteration 5
Current scale = 1.0100000000000005
Pressure = 5470.012526
New scale = 1.0125000000000004
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/aca5072f-1cf6-4fe4-8c68-e057873f0fc8/HfC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/aca5072f-1cf6-4fe4-8c68-e057873f0fc8/HfC/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 = 6616.41 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6627.1191408034911
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: 1.0125000000000004
==============================
Iteration 1
Current scale = 1.0125000000000004
Pressure = 38675.096200
New scale = 1.0225000000000004
==============================
Iteration 2
Current scale = 1.0225000000000004
Pressure = -17976.725330
Step reduced to 0.005
New scale = 1.0175000000000005
==============================
Iteration 3
Current scale = 1.0175000000000005
Pressure = 4560.354610
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/aca5072f-1cf6-4fe4-8c68-e057873f0fc8/HfC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/aca5072f-1cf6-4fe4-8c68-e057873f0fc8/HfC/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 5
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
2800 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2859.99 K
Uncertainty = 9727.17 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9763.2668321815854
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3600.0 K
3600, 3600, 1
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1000 ...
Using closest available scale or default: 1.0175000000000005
==============================
Iteration 1
Current scale = 1.0175000000000005
Pressure = 80848.082700
New scale = 1.0275000000000005
==============================
Iteration 2
Current scale = 1.0275000000000005
Pressure = 20120.481820
New scale = 1.0375000000000005
==============================
Iteration 3
Current scale = 1.0375000000000005
Pressure = -20173.239200
Step reduced to 0.005
New scale = 1.0325000000000006
==============================
Iteration 4
Current scale = 1.0325000000000006
Pressure = 991.080139
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/aca5072f-1cf6-4fe4-8c68-e057873f0fc8/HfC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/aca5072f-1cf6-4fe4-8c68-e057873f0fc8/HfC/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 6
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
2800 | 1 | 0 | 1
3600 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3687.32 K
Uncertainty = 12775.51 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12741.717982310483
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 4400.0 K
4400, 4400, 1
Adaptive temp step = 100
4400
Start running job (temp, id) 4400 1000 ...
Using closest available scale or default: 1.0325000000000006
==============================
Iteration 1
Current scale = 1.0325000000000006
Pressure = 73762.684500
New scale = 1.0425000000000006
==============================
Iteration 2
Current scale = 1.0425000000000006
Pressure = 32302.910830
New scale = 1.0525000000000007
==============================
Iteration 3
Current scale = 1.0525000000000007
Pressure = 3989.335840
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/aca5072f-1cf6-4fe4-8c68-e057873f0fc8/HfC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/aca5072f-1cf6-4fe4-8c68-e057873f0fc8/HfC/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 6
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 | 1 | 0 | 1
3600 | 1 | 0 | 1
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3690.31 K
Uncertainty = 17749.63 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3690.3093469999999 17719.116692653155
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4400 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 4000.0000000000000 K
4000, 4000, 1
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1000 ...
Using closest available scale or default: 1.0525000000000007
==============================
Iteration 1
Current scale = 1.0525000000000007
Pressure = -39047.202500
Step reduced to 0.005
New scale = 1.0475000000000008
==============================
Iteration 2
Current scale = 1.0475000000000008
Pressure = -5167.984816
New scale = 1.0425000000000009
==============================
Iteration 3
Current scale = 1.0425000000000009
Pressure = 19752.120700
Step reduced to 0.0025
New scale = 1.0450000000000008
==============================
Iteration 4
Current scale = 1.0450000000000008
Pressure = 12310.194890
New scale = 1.0475000000000008
==============================
Iteration 5
Current scale = 1.0475000000000008
Pressure = -9238.385460
Step reduced to 0.00125
New scale = 1.0462500000000008
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/aca5072f-1cf6-4fe4-8c68-e057873f0fc8/HfC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/aca5072f-1cf6-4fe4-8c68-e057873f0fc8/HfC/Dir_lammps/summary.out
Collected 8 folders
Wrote phase_pred.csv
Label counts:
solid = 7
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 | 1 | 0 | 1
3600 | 1 | 0 | 1
4000 | 1 | 0 | 1
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4146.51 K
Uncertainty = 16683.10 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4146.5076458124995 16689.096611957873
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4000 1 0 1
4400 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
4000, 4000, 4
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1100 ...
Using scale from current temperature folder: 1.0462500000000008
==============================
Iteration 1
Current scale = 1.0462500000000008
Pressure = 10580.693900
New scale = 1.0562500000000008
==============================
Iteration 2
Current scale = 1.0562500000000008
Pressure = -42477.978600
Step reduced to 0.005
New scale = 1.051250000000001
==============================
Iteration 3
Current scale = 1.051250000000001
Pressure = -29644.108300
New scale = 1.046250000000001
==============================
Iteration 4
Current scale = 1.046250000000001
Pressure = -14561.694660
New scale = 1.0412500000000011
==============================
Iteration 5
Current scale = 1.0412500000000011
Pressure = 24401.019980
Step reduced to 0.0025
New scale = 1.043750000000001
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1200 ...
Using scale from current temperature folder: 1.043750000000001
==============================
Iteration 1
Current scale = 1.043750000000001
Pressure = 26811.718580
New scale = 1.053750000000001
==============================
Iteration 2
Current scale = 1.053750000000001
Pressure = -20459.738150
Step reduced to 0.005
New scale = 1.0487500000000012
==============================
Iteration 3
Current scale = 1.0487500000000012
Pressure = 1340.193645
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1300 ...
Using scale from current temperature folder: 1.0487500000000012
==============================
Iteration 1
Current scale = 1.0487500000000012
Pressure = 4115.204800
Converged!
Now running full trajectory...
Completed!
==============================
4400, 4400, 4
Adaptive temp step = 100
4400
Start running job (temp, id) 4400 1100 ...
Using scale from current temperature folder: 1.0525000000000007
==============================
Iteration 1
Current scale = 1.0525000000000007
Pressure = 24408.831800
New scale = 1.0625000000000007
==============================
Iteration 2
Current scale = 1.0625000000000007
Pressure = -14849.330996
Step reduced to 0.005
New scale = 1.0575000000000008
==============================
Iteration 3
Current scale = 1.0575000000000008
Pressure = 8214.947102
Step reduced to 0.0025
New scale = 1.0600000000000007
==============================
Iteration 4
Current scale = 1.0600000000000007
Pressure = 6420.665980
New scale = 1.0625000000000007
==============================
Iteration 5
Current scale = 1.0625000000000007
Pressure = -10860.998510
Step reduced to 0.00125
New scale = 1.0612500000000007
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1200 ...
Using scale from current temperature folder: 1.0612500000000007
==============================
Iteration 1
Current scale = 1.0612500000000007
Pressure = -26271.338600
Step reduced to 0.005
New scale = 1.0562500000000008
==============================
Iteration 2
Current scale = 1.0562500000000008
Pressure = 4718.328195
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1300 ...
Using scale from current temperature folder: 1.0562500000000008
==============================
Iteration 1
Current scale = 1.0562500000000008
Pressure = 22123.867200
New scale = 1.0662500000000008
==============================
Iteration 2
Current scale = 1.0662500000000008
Pressure = -16320.248958
Step reduced to 0.005
New scale = 1.061250000000001
==============================
Iteration 3
Current scale = 1.061250000000001
Pressure = 3834.567419
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/aca5072f-1cf6-4fe4-8c68-e057873f0fc8/HfC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/aca5072f-1cf6-4fe4-8c68-e057873f0fc8/HfC/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 12
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
2800 | 1 | 0 | 1
3600 | 1 | 0 | 1
4000 | 4 | 0 | 4
4400 | 2 | 2 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4412.42 K
Uncertainty = 12011.00 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4412.4154566703546 12006.602899430840
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4000 4 0 4
4400 2 2 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 1 MD duplicate(s) at 5000.0000000000000 K
4000, 4000, 4
Adaptive temp step = 100
4000
4400, 4400, 4
Adaptive temp step = 100
4400
5000, 5000, 1
Adaptive temp step = 100
5000
Start running job (temp, id) 5000 1000 ...
Using closest available scale or default: 1.061250000000001
==============================
Iteration 1
Current scale = 1.061250000000001
Pressure = 37742.089640
New scale = 1.071250000000001
==============================
Iteration 2
Current scale = 1.071250000000001
Pressure = 18930.108460
New scale = 1.081250000000001
==============================
Iteration 3
Current scale = 1.081250000000001
Pressure = -1959.147590
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/aca5072f-1cf6-4fe4-8c68-e057873f0fc8/HfC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/aca5072f-1cf6-4fe4-8c68-e057873f0fc8/HfC/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 3
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 | 1 | 0 | 1
3600 | 1 | 0 | 1
4000 | 4 | 0 | 4
4400 | 2 | 2 | 4
5000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4376.60 K
Uncertainty = 15047.22 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4376.5993252079998 15053.115182746731
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4000 4 0 4
4400 2 2 4
5000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 5000.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 5000.0000000000000 K
4000, 4000, 4
Adaptive temp step = 100
4000
4400, 4400, 4
Adaptive temp step = 100
4400
4400, 4400, 4
Adaptive temp step = 100
4400
5000, 5000, 4
Adaptive temp step = 100
5000
Start running job (temp, id) 5000 1100 ...
Using scale from current temperature folder: 1.081250000000001
==============================
Iteration 1
Current scale = 1.081250000000001
Pressure = -18940.370650
Step reduced to 0.005
New scale = 1.076250000000001
==============================
Iteration 2
Current scale = 1.076250000000001
Pressure = 3076.585686
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 5000 1200 ...
Using scale from current temperature folder: 1.076250000000001
==============================
Iteration 1
Current scale = 1.076250000000001
Pressure = 1502.283000
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 5000 1300 ...
Using scale from current temperature folder: 1.076250000000001
==============================
Iteration 1
Current scale = 1.076250000000001
Pressure = 3628.644780
Converged!
Now running full trajectory...
Completed!
==============================
4400, 4400, 4
Adaptive temp step = 100
4400
5000, 5000, 4
Adaptive temp step = 100
5000
Wrote /data/qhong7/qhong7/sluschi_auto/aca5072f-1cf6-4fe4-8c68-e057873f0fc8/HfC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/aca5072f-1cf6-4fe4-8c68-e057873f0fc8/HfC/Dir_lammps/summary.out
Collected 18 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 6
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 | 1 | 0 | 1
3600 | 1 | 0 | 1
4000 | 4 | 0 | 4
4400 | 2 | 2 | 4
5000 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4432.61 K
Uncertainty = 165.44 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4432.5133818102522 165.55807568012477
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4000 4 0 4
4400 2 2 4
5000 0 4 4
current fit
1 4432.5133818102522 165.55807568012477
possibilities:
current fit
0 4432.5133818102522 165.55807568012477
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 -10.401833 0.129522 1005.838866 12.849831 830.052285 -0.00000015 down 5.000e-09 P1 (1)
1500/1 -10.331787 0.192172 1492.361980 13.012259 -2228.500936 -0.00000002 down 2.230e-08 P1 (1)
2000/1 -10.262991 0.257527 1999.893595 13.155555 -290.172808 0.00000026 up 1.190e-08 P1 (1)
2800/1 -10.122468 0.363547 2823.214000 13.517806 -4219.699683 -0.00000079 down 4.800e-08 P1 (1)
3600/1 -9.943696 0.464851 3609.918705 13.888858 2992.912091 -0.00000252 down 2.960e-07 P1 (1)
4000/1 -9.833209 0.515755 4005.223580 14.122615 11227.146875 -0.00001107 down 3.510e-07 P1 (1)
4000/2 -9.843072 0.512903 3983.079990 14.227658 -9105.465278 -0.00001955 down 8.710e-08 P1 (1)
4000/3 -9.764656 0.525922 4084.178780 14.426169 -10120.573672 -0.00001811 down 2.190e-07 P1 (1)
4000/4 -9.841284 0.524290 4071.505555 14.302101 -16447.119690 -0.00002799 down 1.950e-07 P1 (1)
4400/1 -9.432130 0.560882 4355.668060 15.001275 20061.328155 0.00002818 up 1.760e-05 P1 (1)
4400/2 -9.375743 0.558227 4335.053800 15.144120 17269.297835 0.00002123 up 6.890e-06 P1 (1)
4400/3 -9.566672 0.573117 4450.682635 14.953987 -9338.496081 -0.00001039 down 6.770e-09 P1 (1)
4400/4 -9.424625 0.561257 4358.583795 15.048611 16857.477380 0.00001415 up 2.030e-07 P1 (1)
500/1 -10.465824 0.063709 494.748009 12.706120 1446.478635 -0.00000003 down 4.500e-09 P-1 (2)
5000/1 -8.835767 0.647186 5025.884380 17.102168 9319.339740 0.00000760 up 1.290e-04 P1 (1)
5000/2 -8.837182 0.641285 4980.059770 17.024987 9960.220762 0.00000665 up 1.320e-04 P1 (1)
5000/3 -8.843795 0.641375 4980.761300 17.042344 7412.787520 0.00000873 up 1.340e-04 P1 (1)
5000/4 -8.840381 0.644654 5006.223260 17.021831 11365.979687 0.00001027 up 1.130e-04 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/aca5072f-1cf6-4fe4-8c68-e057873f0fc8/HfC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/aca5072f-1cf6-4fe4-8c68-e057873f0fc8/HfC/Dir_lammps/summary.out
Collected 18 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 6
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 | 1 | 0 | 1
3600 | 1 | 0 | 1
4000 | 4 | 0 | 4
4400 | 2 | 2 | 4
5000 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4432.98 K
Uncertainty = 168.25 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/aca5072f-1cf6-4fe4-8c68-e057873f0fc8/HfC/Dir_lammps/cost_table.out
Collected 75 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 18
Total log files (incl. subruns) = 75
Total wall time = 3:20:20
Total seconds = 12020
Total GPU hours = 3.34
====================================
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 4432.979005489419
STD_LMP = 168.25419895440777
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -9.73318529
PBE_energy_eV_per_atom = -11.18324616
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -9.00632254
PBE_energy_eV_per_atom = -10.53879704
DH_LMP_raw_PBE = 0.72686275 eV/atom
DH_LMP_PBE = 0.50745727 eV/atom
DH_PBE = 0.42504364 eV/atom
Cp_solid_PBE = 2.19405486e-04 eV/atom/K
Cp_liquid_PBE = 8.83969697e-04 eV/atom/K
Cp_avg_PBE = 3.29108230e-04 eV/atom/K
DeltaT_PBE = 666.67 K
DH_raw_PBE = 0.64444912 eV/atom
MT_PBE = 3713.04076843 K
Hf1 C1 1.0 2.8379037399999998 0.0000000000000000 1.6384646400000000 0.9459679100000000 2.6756015500000001 1.6384646400000000 0.0000000000000000 0.0000000000000000 3.2769292800000001 Hf C 1 1 direct 0.0000000000000000 -0.0000000000000000 0.0000000000000000 Hf 0.5000000000000000 0.5000000000000000 0.5000000000000000 C
No output files have been received yet.