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:
5.3049061799999997 7.5022719300000000 6.1255766800000000
2.6524500299999998 -7.5022719300000000 7.6569739100000005
9.7256569099999997 -2.5007573100000000 -4.5941855700000005
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.043 11.043 11.043 85.588 87.796 87.796
In UNIT-cell, number of atoms: 1 1 total: 2
Inverse Matrix is:
3.9985880419748050E-002 1.4280680546726396E-002 7.7115599619064959E-002
6.4626883464132576E-002 -6.2607292512894472E-002 -1.8176339162983182E-002
4.9469661052744252E-002 6.4310559368567527E-002 -4.4522694947469826E-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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/projects/bhin/hqj/sluschi_auto/c4f88d7e-878e-4e35-8a86-fb18704b775c/TiC/Dir_lammps
['Ti', 'C']
elements: ['Ti', '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 = -4917.049420
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 = 21434.249600
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -42978.564800
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -11583.353670
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 21434.238800
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = 4241.184410
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 = 37612.384300
New scale = 1.0125000000000002
==============================
Iteration 2
Current scale = 1.0125000000000002
Pressure = -24626.525400
Step reduced to 0.005
New scale = 1.0075000000000003
==============================
Iteration 3
Current scale = 1.0075000000000003
Pressure = 4665.322780
Converged!
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 = 33121.023300
New scale = 1.0175000000000003
==============================
Iteration 2
Current scale = 1.0175000000000003
Pressure = -28277.339600
Step reduced to 0.005
New scale = 1.0125000000000004
==============================
Iteration 3
Current scale = 1.0125000000000004
Pressure = 1605.163430
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/c4f88d7e-878e-4e35-8a86-fb18704b775c/TiC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/c4f88d7e-878e-4e35-8a86-fb18704b775c/TiC/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 = 6607.82 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6614.0014317483792
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 = 61960.785700
New scale = 1.0225000000000004
==============================
Iteration 2
Current scale = 1.0225000000000004
Pressure = 13061.908890
New scale = 1.0325000000000004
==============================
Iteration 3
Current scale = 1.0325000000000004
Pressure = -38405.019600
Step reduced to 0.005
New scale = 1.0275000000000005
==============================
Iteration 4
Current scale = 1.0275000000000005
Pressure = -9158.732270
New scale = 1.0225000000000006
==============================
Iteration 5
Current scale = 1.0225000000000006
Pressure = 14290.195020
Step reduced to 0.0025
New scale = 1.0250000000000006
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/c4f88d7e-878e-4e35-8a86-fb18704b775c/TiC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/c4f88d7e-878e-4e35-8a86-fb18704b775c/TiC/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 = 9714.38 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9742.1731857167997
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: 1.0250000000000006
==============================
Iteration 1
Current scale = 1.0250000000000006
Pressure = 95110.319100
New scale = 1.0350000000000006
==============================
Iteration 2
Current scale = 1.0350000000000006
Pressure = 55539.426000
New scale = 1.0450000000000006
==============================
Iteration 3
Current scale = 1.0450000000000006
Pressure = 12188.432100
New scale = 1.0550000000000006
==============================
Iteration 4
Current scale = 1.0550000000000006
Pressure = -32060.460070
Step reduced to 0.005
New scale = 1.0500000000000007
==============================
Iteration 5
Current scale = 1.0500000000000007
Pressure = -16581.653920
New scale = 1.0450000000000008
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/c4f88d7e-878e-4e35-8a86-fb18704b775c/TiC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/c4f88d7e-878e-4e35-8a86-fb18704b775c/TiC/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 = 12747.75 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12773.937243449609
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: 1.0450000000000008
==============================
Iteration 1
Current scale = 1.0450000000000008
Pressure = 90793.158800
New scale = 1.0550000000000008
==============================
Iteration 2
Current scale = 1.0550000000000008
Pressure = 58887.704120
New scale = 1.0650000000000008
==============================
Iteration 3
Current scale = 1.0650000000000008
Pressure = 41312.163400
New scale = 1.0750000000000008
==============================
Iteration 4
Current scale = 1.0750000000000008
Pressure = 12977.282984
New scale = 1.0850000000000009
==============================
Iteration 5
Current scale = 1.0850000000000009
Pressure = -20704.819292
Step reduced to 0.005
New scale = 1.080000000000001
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/c4f88d7e-878e-4e35-8a86-fb18704b775c/TiC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/c4f88d7e-878e-4e35-8a86-fb18704b775c/TiC/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 = 17714.63 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3690.3093469999999 17751.481142421679
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: 1.080000000000001
==============================
Iteration 1
Current scale = 1.080000000000001
Pressure = -26052.533481
Step reduced to 0.005
New scale = 1.075000000000001
==============================
Iteration 2
Current scale = 1.075000000000001
Pressure = -12254.405580
New scale = 1.0700000000000012
==============================
Iteration 3
Current scale = 1.0700000000000012
Pressure = -27182.159570
New scale = 1.0650000000000013
==============================
Iteration 4
Current scale = 1.0650000000000013
Pressure = 22406.980580
Step reduced to 0.0025
New scale = 1.0675000000000012
==============================
Iteration 5
Current scale = 1.0675000000000012
Pressure = -224.591838
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/c4f88d7e-878e-4e35-8a86-fb18704b775c/TiC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/c4f88d7e-878e-4e35-8a86-fb18704b775c/TiC/Dir_lammps/summary.out
Collected 8 folders
Wrote phase_pred.csv
Label counts:
solid = 6
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 | 0 | 1 | 1
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3712.05 K
Uncertainty = 17777.70 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3712.0509952000002 17696.516277970582
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 0 1 1
4400 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
3600, 3600, 4
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1100 ...
Using scale from current temperature folder: 1.0450000000000008
==============================
Iteration 1
Current scale = 1.0450000000000008
Pressure = 25342.647700
New scale = 1.0550000000000008
==============================
Iteration 2
Current scale = 1.0550000000000008
Pressure = -19986.936410
Step reduced to 0.005
New scale = 1.050000000000001
==============================
Iteration 3
Current scale = 1.050000000000001
Pressure = 8690.000910
Step reduced to 0.0025
New scale = 1.0525000000000009
==============================
Iteration 4
Current scale = 1.0525000000000009
Pressure = -6060.323912
Step reduced to 0.00125
New scale = 1.051250000000001
==============================
Iteration 5
Current scale = 1.051250000000001
Pressure = 18797.196900
Step reduced to 0.000625
New scale = 1.051875000000001
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.051875000000001
==============================
Iteration 1
Current scale = 1.051875000000001
Pressure = -7460.479250
Step reduced to 0.005
New scale = 1.046875000000001
==============================
Iteration 2
Current scale = 1.046875000000001
Pressure = 17377.213971
Step reduced to 0.0025
New scale = 1.049375000000001
==============================
Iteration 3
Current scale = 1.049375000000001
Pressure = 23669.002600
New scale = 1.051875000000001
==============================
Iteration 4
Current scale = 1.051875000000001
Pressure = -14432.186060
Step reduced to 0.00125
New scale = 1.050625000000001
==============================
Iteration 5
Current scale = 1.050625000000001
Pressure = 25474.496700
Step reduced to 0.000625
New scale = 1.0512500000000011
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0512500000000011
==============================
Iteration 1
Current scale = 1.0512500000000011
Pressure = 13500.893160
New scale = 1.0612500000000011
==============================
Iteration 2
Current scale = 1.0612500000000011
Pressure = -4941.585050
Converged!
Now running full trajectory...
Completed!
==============================
4000, 4000, 4
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1100 ...
Using scale from current temperature folder: 1.0675000000000012
==============================
Iteration 1
Current scale = 1.0675000000000012
Pressure = 12144.122780
New scale = 1.0775000000000012
==============================
Iteration 2
Current scale = 1.0775000000000012
Pressure = -21820.643752
Step reduced to 0.005
New scale = 1.0725000000000013
==============================
Iteration 3
Current scale = 1.0725000000000013
Pressure = -13160.100956
New scale = 1.0675000000000014
==============================
Iteration 4
Current scale = 1.0675000000000014
Pressure = -12422.064170
New scale = 1.0625000000000016
==============================
Iteration 5
Current scale = 1.0625000000000016
Pressure = 19198.474200
Step reduced to 0.0025
New scale = 1.0650000000000015
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1200 ...
Using scale from current temperature folder: 1.0650000000000015
==============================
Iteration 1
Current scale = 1.0650000000000015
Pressure = 7188.533450
New scale = 1.0750000000000015
==============================
Iteration 2
Current scale = 1.0750000000000015
Pressure = -4929.906699
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1300 ...
Using scale from current temperature folder: 1.0750000000000015
==============================
Iteration 1
Current scale = 1.0750000000000015
Pressure = -14920.970380
Step reduced to 0.005
New scale = 1.0700000000000016
==============================
Iteration 2
Current scale = 1.0700000000000016
Pressure = 1159.401682
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/c4f88d7e-878e-4e35-8a86-fb18704b775c/TiC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/c4f88d7e-878e-4e35-8a86-fb18704b775c/TiC/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 8
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 | 3 | 4
4000 | 0 | 4 | 4
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3234.62 K
Uncertainty = 409.30 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3235.7905218439173 406.63178818280164
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 3 4
4000 0 4 4
4400 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 1 MD duplicate(s) at 3200.0000000000000 K
3200, 3200, 1
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1000 ...
Using closest available scale or default: 1.0612500000000011
==============================
Iteration 1
Current scale = 1.0612500000000011
Pressure = -77055.212900
Step reduced to 0.005
New scale = 1.0562500000000012
==============================
Iteration 2
Current scale = 1.0562500000000012
Pressure = -67203.989400
New scale = 1.0512500000000014
==============================
Iteration 3
Current scale = 1.0512500000000014
Pressure = -40480.446200
New scale = 1.0462500000000015
==============================
Iteration 4
Current scale = 1.0462500000000015
Pressure = -27131.378700
New scale = 1.0412500000000016
==============================
Iteration 5
Current scale = 1.0412500000000016
Pressure = -20833.274360
New scale = 1.0362500000000017
Now running full trajectory...
Completed!
==============================
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 4
Adaptive temp step = 100
4000
3200, 3200, 1
Adaptive temp step = 100
3200
Wrote /projects/bhin/hqj/sluschi_auto/c4f88d7e-878e-4e35-8a86-fb18704b775c/TiC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/c4f88d7e-878e-4e35-8a86-fb18704b775c/TiC/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 8
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3200 | 1 | 0 | 1
3600 | 1 | 3 | 4
4000 | 0 | 4 | 4
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3393.35 K
Uncertainty = 271.33 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3393.2744823332227 270.75227684287830
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 1 0 1
3600 1 3 4
4000 0 4 4
4400 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.0362500000000017
==============================
Iteration 1
Current scale = 1.0362500000000017
Pressure = 8462.279380
New scale = 1.0462500000000017
==============================
Iteration 2
Current scale = 1.0462500000000017
Pressure = -29386.266800
Step reduced to 0.005
New scale = 1.0412500000000018
==============================
Iteration 3
Current scale = 1.0412500000000018
Pressure = -4424.904622
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0412500000000018
==============================
Iteration 1
Current scale = 1.0412500000000018
Pressure = -12592.064120
Step reduced to 0.005
New scale = 1.036250000000002
==============================
Iteration 2
Current scale = 1.036250000000002
Pressure = 9277.016750
Step reduced to 0.0025
New scale = 1.0387500000000018
==============================
Iteration 3
Current scale = 1.0387500000000018
Pressure = 5652.025410
New scale = 1.0412500000000018
==============================
Iteration 4
Current scale = 1.0412500000000018
Pressure = -10531.132331
Step reduced to 0.00125
New scale = 1.0400000000000018
==============================
Iteration 5
Current scale = 1.0400000000000018
Pressure = -4689.349935
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0400000000000018
==============================
Iteration 1
Current scale = 1.0400000000000018
Pressure = 2268.223910
Converged!
Now running full trajectory...
Completed!
==============================
3600, 3600, 4
Adaptive temp step = 100
3600
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 4
Adaptive temp step = 100
4000
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
Wrote /projects/bhin/hqj/sluschi_auto/c4f88d7e-878e-4e35-8a86-fb18704b775c/TiC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/c4f88d7e-878e-4e35-8a86-fb18704b775c/TiC/Dir_lammps/summary.out
Collected 18 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 8
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
3200 | 4 | 0 | 4
3600 | 1 | 3 | 4
4000 | 0 | 4 | 4
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3518.49 K
Uncertainty = 106.76 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3518.8329055808049 106.21820220292382
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 4 0 4
3600 1 3 4
4000 0 4 4
4400 0 1 1
current fit
1 3518.8329055808049 106.21820220292382
possibilities:
current fit
0 3518.8329055808049 106.21820220292382
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 -9.240626 0.129968 1009.296113 10.418326 2313.736130 -0.00000075 down 1.040e-08
1500/1 -9.166427 0.191198 1484.797810 10.560212 4186.033813 0.00000009 up 8.520e-10
2000/1 -9.090162 0.256216 1989.713075 10.726845 1288.984611 0.00000029 up 4.050e-09
2800/1 -8.905116 0.353336 2743.920300 11.151935 197.716498 0.00000121 up 7.430e-08
3200/1 -8.796604 0.412462 3203.081365 11.485805 -6268.222819 -0.00000478 down 4.180e-07
3200/2 -8.798028 0.410158 3185.188825 11.395225 9972.098472 -0.00000336 down 2.170e-08
3200/3 -8.769521 0.407355 3163.414595 11.477221 7768.363255 -0.00000303 down 4.100e-07
3200/4 -8.768679 0.411418 3194.967100 11.562209 -6087.710098 -0.00000743 down 1.110e-07
3600/1 -8.510264 0.462027 3587.990570 12.132975 14876.277192 0.00002226 up 1.100e-07
3600/2 -8.383639 0.457332 3551.527595 12.329532 17116.873910 0.00002898 up 2.270e-05
3600/3 -8.159256 0.453259 3519.893585 12.744885 19497.943415 0.00004655 up 7.740e-05
3600/4 -8.146893 0.458886 3563.594180 12.870811 16712.253075 0.00002807 up 8.240e-05
4000/1 -8.054660 0.514318 3994.067095 13.341489 8395.120680 0.00001091 up 1.340e-04
4000/2 -8.049964 0.514504 3995.509580 13.391949 11824.152848 0.00000982 up 1.120e-04
4000/3 -8.038090 0.513172 3985.169780 13.462738 4836.418924 0.00000979 up 1.860e-04
4000/4 -8.050715 0.516409 4010.302845 13.393588 4973.080630 0.00000896 up 1.250e-04
4400/1 -7.971241 0.573444 4453.225300 13.729246 8706.030682 0.00000667 up 2.090e-04
500/1 -9.306518 0.064070 497.551448 10.292243 1679.330465 0.00000001 up 1.540e-09
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/c4f88d7e-878e-4e35-8a86-fb18704b775c/TiC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/c4f88d7e-878e-4e35-8a86-fb18704b775c/TiC/Dir_lammps/summary.out
Collected 18 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 8
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
3200 | 4 | 0 | 4
3600 | 1 | 3 | 4
4000 | 0 | 4 | 4
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3517.98 K
Uncertainty = 106.45 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/c4f88d7e-878e-4e35-8a86-fb18704b775c/TiC/Dir_lammps/cost_table.out
Collected 85 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 18
Total log files (incl. subruns) = 85
Total wall time = 26:28:59
Total seconds = 95339
Total GPU hours = 26.48
====================================
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 3517.975695294595
STD_LMP = 106.44968919190578
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -8.73564508
PBE_energy_eV_per_atom = -8.76129564
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -8.18616098
PBE_energy_eV_per_atom = -8.24835729
DH_LMP_raw_PBE = 0.54948409 eV/atom
DH_LMP_PBE = 0.46781199 eV/atom
DH_PBE = 0.43126624 eV/atom
Cp_solid_PBE = 2.30482841e-04 eV/atom/K
Cp_liquid_PBE = 2.79967803e-04 eV/atom/K
Cp_avg_PBE = 2.55225322e-04 eV/atom/K
DeltaT_PBE = 320.00 K
DH_raw_PBE = 0.51293835 eV/atom
MT_PBE = 3243.14938992 K
Ti1 C1 1.0 2.6524520699999998 0.0000000000000000 1.5313941700000000 0.8841513700000000 2.5007573100000000 1.5313941700000000 -0.0000000000000000 -0.0000000000000000 3.0627893600000000 Ti C 1 1 direct 0.0000000000000000 -0.0000000000000000 0.0000000000000000 Ti 0.5000000000000000 0.5000000000000000 0.5000000000000000 C
No output files have been received yet.