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:
-4.4447639999999993 6.2858479999999997 -7.6985560000000000
-8.8895280000000003 -6.2858479999999997 0.0000000000000000
-4.4447639999999993 6.2858479999999997 7.6985560000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.887 10.887 10.887 90.000 90.000 90.000
In UNIT-cell, number of atoms: 2 total: 2
Inverse Matrix is:
-3.7497303943846434E-002 -7.4994607887692868E-002 -3.7497303943846434E-002
5.3029174955126712E-002 -5.3029174955126705E-002 5.3029174955126712E-002
-6.4947244652113975E-002 0.0000000000000000 6.4947244652113975E-002
In SUPER-cell, number of atoms: 64 total: 64
POSCAR_STRCT atoms = 64
Accepted radius = 11 with 64 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/ebe55399-59f2-42ba-b415-5c957c4f3e25/Si2/Dir_lammps
['Si']
elements: ['Si']
counts: [64]
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 = -6586.093517
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 3340.177940
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.995
==============================
Iteration 1
Current scale = 0.995
Pressure = -7573.439590
Step reduced to 0.005
New scale = 0.99
==============================
Iteration 2
Current scale = 0.99
Pressure = -2701.991218
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 0.99
==============================
Iteration 1
Current scale = 0.99
Pressure = -796.704849
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 0.99
==============================
Iteration 1
Current scale = 0.99
Pressure = 6474.738510
New scale = 1.0
==============================
Iteration 2
Current scale = 1.0
Pressure = -6364.164480
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 3
Current scale = 0.995
Pressure = 1359.322590
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/ebe55399-59f2-42ba-b415-5c957c4f3e25/Si2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ebe55399-59f2-42ba-b415-5c957c4f3e25/Si2/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 = 7601.40 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7605.9791966846442
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: 0.99
==============================
Iteration 1
Current scale = 0.99
Pressure = 1960.232587
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/ebe55399-59f2-42ba-b415-5c957c4f3e25/Si2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ebe55399-59f2-42ba-b415-5c957c4f3e25/Si2/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 3
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1007.98 K
Uncertainty = 7616.68 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7601.4813880333486
500 1 0 1
1000 1 0 1
1250 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1125.0000000000000 K
1125, 1125, 1
Adaptive temp step = 100
1125
Start running job (temp, id) 1125 1000 ...
Using closest available scale or default: 0.99
==============================
Iteration 1
Current scale = 0.99
Pressure = -544.133160
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/ebe55399-59f2-42ba-b415-5c957c4f3e25/Si2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ebe55399-59f2-42ba-b415-5c957c4f3e25/Si2/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 3
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1125 | 1 | 0 | 1
1250 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1154.40 K
Uncertainty = 7384.93 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1154.4034420000000 7406.1530935695000
500 1 0 1
1000 1 0 1
1125 1 0 1
1250 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
1125, 1125, 4
Adaptive temp step = 100
1125
Start running job (temp, id) 1125 1100 ...
Using scale from current temperature folder: 0.99
==============================
Iteration 1
Current scale = 0.99
Pressure = -34.930905
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1200 ...
Using scale from current temperature folder: 0.99
==============================
Iteration 1
Current scale = 0.99
Pressure = -1451.423620
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1300 ...
Using scale from current temperature folder: 0.99
==============================
Iteration 1
Current scale = 0.99
Pressure = 1366.666053
Converged!
Now running full trajectory...
Completed!
==============================
1250, 1250, 4
Adaptive temp step = 100
1250
Start running job (temp, id) 1250 1100 ...
Using scale from current temperature folder: 0.99
==============================
Iteration 1
Current scale = 0.99
Pressure = -700.037872
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1200 ...
Using scale from current temperature folder: 0.99
==============================
Iteration 1
Current scale = 0.99
Pressure = -820.703389
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1300 ...
Using scale from current temperature folder: 0.99
==============================
Iteration 1
Current scale = 0.99
Pressure = -3363.450072
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/ebe55399-59f2-42ba-b415-5c957c4f3e25/Si2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ebe55399-59f2-42ba-b415-5c957c4f3e25/Si2/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
1125 | 1 | 3 | 4
1250 | 2 | 2 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1109.91 K
Uncertainty = 3245.93 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1109.9087010000001 3259.0556324814170
500 1 0 1
1000 1 0 1
1125 1 3 4
1250 2 2 4
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 1 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
1000, 1000, 4
Adaptive temp step = 100
1000
Start running job (temp, id) 1000 1100 ...
Using scale from current temperature folder: 0.99
==============================
Iteration 1
Current scale = 0.99
Pressure = -2284.235540
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1200 ...
Using scale from current temperature folder: 0.99
==============================
Iteration 1
Current scale = 0.99
Pressure = -2063.311649
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1300 ...
Using scale from current temperature folder: 0.99
==============================
Iteration 1
Current scale = 0.99
Pressure = -2426.649730
Converged!
Now running full trajectory...
Completed!
==============================
1125, 1125, 4
Adaptive temp step = 100
1125
1125, 1125, 4
Adaptive temp step = 100
1125
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 1
Adaptive temp step = 100
1375
Start running job (temp, id) 1375 1000 ...
Using closest available scale or default: 0.99
==============================
Iteration 1
Current scale = 0.99
Pressure = 5812.165961
New scale = 1.0
==============================
Iteration 2
Current scale = 1.0
Pressure = -9952.070910
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 3
Current scale = 0.995
Pressure = -3308.465475
Converged!
Now running full trajectory...
Completed!
==============================
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 4
Adaptive temp step = 100
1125
Wrote /data/qhong7/qhong7/sluschi_auto/ebe55399-59f2-42ba-b415-5c957c4f3e25/Si2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ebe55399-59f2-42ba-b415-5c957c4f3e25/Si2/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 | 4 | 0 | 4
1125 | 1 | 3 | 4
1250 | 2 | 2 | 4
1375 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1149.99 K
Uncertainty = 2962.50 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1149.9898180000000 2947.2092730695872
500 1 0 1
1000 4 0 4
1125 1 3 4
1250 2 2 4
1375 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 4
Adaptive temp step = 100
1125
1125, 1125, 4
Adaptive temp step = 100
1125
1250, 1250, 4
Adaptive temp step = 100
1250
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
Start running job (temp, id) 1375 1100 ...
Using scale from current temperature folder: 0.995
==============================
Iteration 1
Current scale = 0.995
Pressure = -4101.566399
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1200 ...
Using scale from current temperature folder: 0.995
==============================
Iteration 1
Current scale = 0.995
Pressure = -5070.885799
Step reduced to 0.005
New scale = 0.99
==============================
Iteration 2
Current scale = 0.99
Pressure = 2416.277371
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1300 ...
Using scale from current temperature folder: 0.99
==============================
Iteration 1
Current scale = 0.99
Pressure = -2196.035273
Converged!
Now running full trajectory...
Completed!
==============================
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
Wrote /data/qhong7/qhong7/sluschi_auto/ebe55399-59f2-42ba-b415-5c957c4f3e25/Si2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ebe55399-59f2-42ba-b415-5c957c4f3e25/Si2/Dir_lammps/summary.out
Collected 19 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 11
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 4 | 0 | 4
1125 | 1 | 3 | 4
1250 | 2 | 2 | 4
1375 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1127.72 K
Uncertainty = 126.02 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1128.2504347338265 125.40996031278290
500 1 0 1
1000 4 0 4
1125 1 3 4
1250 2 2 4
1375 0 4 4
1500 0 1 1
2000 0 1 1
current fit
1 1128.2504347338265 125.40996031278290
possibilities:
current fit
1 1128.1032737951107 125.99549269249280
possibilities:
500.00000000000000 2 0 2
1 1134.6093754160502 104.30128916905284
1000.0000000000000 8 0 8
1 1165.0794369176333 59.556440191363556
1000.0000000000000 5 3 8
1 1061.6070265000001 2223.3712206346991
1125.0000000000000 2 6 8
1 1064.4937604854990 157.87828882596725
1125.0000000000000 5 3 8
1 1199.5989415816985 77.884576252656686
1250.0000000000000 4 4 8
1 1158.1141738851870 300.64647854899647
1250.0000000000000 2 6 8
1 1104.0164300972904 75.905714622718946
1375.0000000000000 0 8 8
1 1121.3894217072459 70.833257299897667
1375.0000000000000 2 6 8
1 1177.2664135000000 2534.5445190339883
1500.0000000000000 0 2 2
1 1125.7805486591992 95.965170995818553
1500.0000000000000 0 2 2
1 1126.1299478810979 95.993152268328956
2000.0000000000000 0 2 2
1 1127.8335920670195 99.265598267453953
750.00000000000000 4 0 4
1 1145.7442883905519 72.968873870878681
1062.5000000000000 2 2 4
1 1107.4235634307424 183.08439630554054
1187.5000000000000 1 3 4
1 1101.8268046823857 108.50747972359081
1312.5000000000000 1 3 4
1 1117.8862470669185 120.23043669422795
1437.5000000000000 0 4 4
1 1125.3129318476467 70.767709699860049
1750.0000000000000 0 4 4
1 1130.4051167629048 75.158041752939184
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 2 MD duplicate(s) at 1500.0000000000000 K
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 4
Adaptive temp step = 100
1125
1125, 1125, 4
Adaptive temp step = 100
1125
1250, 1250, 4
Adaptive temp step = 100
1250
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 2
Adaptive temp step = 100
1500
Start running job (temp, id) 1500 1100 ...
Using scale from current temperature folder: 0.99
==============================
Iteration 1
Current scale = 0.99
Pressure = 4492.240944
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/ebe55399-59f2-42ba-b415-5c957c4f3e25/Si2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ebe55399-59f2-42ba-b415-5c957c4f3e25/Si2/Dir_lammps/summary.out
Collected 20 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 12
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 4 | 0 | 4
1125 | 1 | 3 | 4
1250 | 2 | 2 | 4
1375 | 0 | 4 | 4
1500 | 0 | 2 | 2
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1126.17 K
Uncertainty = 95.97 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1125.5419573608265 95.908217564073297
500 1 0 1
1000 4 0 4
1125 1 3 4
1250 2 2 4
1375 0 4 4
1500 0 2 2
2000 0 1 1
current fit
1 1125.5419573608265 95.908217564073297
possibilities:
current fit
1 1125.8718678381438 95.801208759348242
possibilities:
500.00000000000000 2 0 2
1 1129.3909881253776 87.327127154607282
1000.0000000000000 8 0 8
1 1161.0595520520949 54.388294192533237
1000.0000000000000 5 3 8
1 1059.1787050000000 2160.7938274746875
1125.0000000000000 2 6 8
1 1079.0319779656186 110.39140403192201
1125.0000000000000 5 3 8
1 1190.6250749279220 61.259000120905554
1250.0000000000000 4 4 8
1 1141.2747451993885 121.94264084731242
1250.0000000000000 2 6 8
1 1105.6722614737348 70.882652504085783
1375.0000000000000 0 8 8
1 1122.6513312281377 67.237085916920890
1375.0000000000000 2 6 8
1 1174.8585535000002 2428.5051480304228
1500.0000000000000 0 4 4
1 1126.2612173324017 77.038814775695499
1500.0000000000000 0 4 4
1 1126.5510210404439 76.541149389793006
2000.0000000000000 0 2 2
1 1127.6780431403845 86.087571659101329
750.00000000000000 4 0 4
1 1141.3114154147074 66.960371657771077
1062.5000000000000 2 2 4
1 1101.7231099297910 104.47389154222273
1187.5000000000000 1 3 4
1 1106.5327210310802 89.988388848350638
1312.5000000000000 1 3 4
1 1122.9445901699514 99.295133477927521
1437.5000000000000 0 4 4
1 1125.4630550418192 67.718038683671864
1750.0000000000000 0 4 4
1 1130.6597740672316 70.797178097809933
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 8 MD duplicate(s) at 1000.0000000000000 K
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 4
Adaptive temp step = 100
1125
1125, 1125, 4
Adaptive temp step = 100
1125
1250, 1250, 4
Adaptive temp step = 100
1250
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
1000, 1000, 8
Adaptive temp step = 100
1000
Start running job (temp, id) 1000 1400 ...
Using scale from current temperature folder: 0.99
==============================
Iteration 1
Current scale = 0.99
Pressure = 1840.360513
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1500 ...
Using scale from current temperature folder: 0.99
==============================
Iteration 1
Current scale = 0.99
Pressure = -694.879282
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1600 ...
Using scale from current temperature folder: 0.99
==============================
Iteration 1
Current scale = 0.99
Pressure = 154.417668
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1700 ...
Using scale from current temperature folder: 0.99
==============================
Iteration 1
Current scale = 0.99
Pressure = 2309.403963
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/ebe55399-59f2-42ba-b415-5c957c4f3e25/Si2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ebe55399-59f2-42ba-b415-5c957c4f3e25/Si2/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 12
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 8 | 0 | 8
1125 | 1 | 3 | 4
1250 | 2 | 2 | 4
1375 | 0 | 4 | 4
1500 | 0 | 2 | 2
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1161.06 K
Uncertainty = 54.45 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1160.6593315085440 54.322968402822696
500 1 0 1
1000 8 0 8
1125 1 3 4
1250 2 2 4
1375 0 4 4
1500 0 2 2
2000 0 1 1
current fit
1 1160.6593315085440 54.322968402822696
possibilities:
current fit
1 1161.2725821248196 54.305524871937500
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 -5.171652 0.127893 997.212749 20.945087 -6815.100435 -0.00000899 down 7.470e-07 P1 (1)
1000/2 -5.285403 0.128768 1004.034899 20.753082 -6999.622970 -0.00003552 down 9.720e-07 P1 (1)
1000/3 -5.287293 0.129173 1007.190644 20.704679 -8284.885495 -0.00003636 down 4.580e-07 P1 (1)
1000/4 -5.154491 0.128831 1004.530819 20.637307 -3404.620423 -0.00000432 down 1.290e-06 P1 (1)
1000/5 -5.173762 0.127474 993.950535 20.946569 -4393.159542 -0.00001035 down 6.550e-07 P1 (1)
1000/6 -5.172364 0.130043 1013.980494 20.935197 -12248.065720 -0.00000550 down 1.400e-06 P1 (1)
1000/7 -5.175549 0.129879 1012.696175 20.865924 -9093.796500 -0.00001197 down 1.480e-06 P1 (1)
1000/8 -5.174355 0.127881 997.117397 21.109121 -9769.961765 -0.00000965 down 4.330e-07 P1 (1)
1125/1 -5.161126 0.147678 1151.482430 20.745072 -5762.984065 -0.00001193 down 1.470e-06 P1 (1)
1125/2 -5.117730 0.146230 1140.192220 20.665889 -6255.964932 -0.00000705 down 3.240e-06 P1 (1)
1125/3 -5.179726 0.147525 1150.287405 20.646276 -1116.989666 -0.00002143 down 3.150e-06 P1 (1)
1125/4 -5.107687 0.148550 1158.283860 20.267117 -1680.712324 -0.00000757 down 6.920e-06 P1 (1)
1250/1 -5.051021 0.163306 1273.338195 20.199856 -6569.729636 -0.00000351 down 1.960e-05 P1 (1)
1250/2 -5.064976 0.163442 1274.398925 20.006932 3132.585010 -0.00000925 down 1.710e-05 P1 (1)
1250/3 -5.184015 0.161436 1258.760535 21.019564 -12233.046285 -0.00001043 down 1.010e-06 P1 (1)
1250/4 -5.156586 0.163516 1274.978960 20.759000 -6351.480081 -0.00001534 down 1.410e-06 P1 (1)
1375/1 -4.990642 0.174155 1357.933995 19.538317 3551.611943 -0.00000377 down 5.290e-05 P1 (1)
1375/2 -4.984793 0.178038 1388.204125 19.635409 3345.591796 0.00000433 up 8.130e-05 P1 (1)
1375/3 -4.978914 0.176488 1376.122290 19.786621 -1857.206187 0.00000301 up 6.140e-05 P1 (1)
1375/4 -5.065489 0.181870 1418.088315 20.220860 -1627.530279 -0.00000865 down 1.720e-05 P1 (1)
1500/1 -4.908524 0.187904 1465.137595 19.731674 -2767.702713 0.00000924 up 1.000e-04 P1 (1)
1500/2 -4.872883 0.188903 1472.922400 19.398985 -5862.468139 0.00000807 up 1.130e-04 P1 (1)
2000/1 -4.758312 0.259895 2026.464385 18.895618 2339.110582 -0.00000578 down 3.240e-04 P1 (1)
500/1 -5.248639 0.064120 499.955972 20.305149 6422.693790 0.00000004 up 9.130e-08 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/ebe55399-59f2-42ba-b415-5c957c4f3e25/Si2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ebe55399-59f2-42ba-b415-5c957c4f3e25/Si2/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 12
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 8 | 0 | 8
1125 | 1 | 3 | 4
1250 | 2 | 2 | 4
1375 | 0 | 4 | 4
1500 | 0 | 2 | 2
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1161.00 K
Uncertainty = 54.48 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/ebe55399-59f2-42ba-b415-5c957c4f3e25/Si2/Dir_lammps/cost_table.out
Collected 55 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 24
Total log files (incl. subruns) = 55
Total wall time = 5:31:52
Total seconds = 19912
Total GPU hours = 5.53
====================================
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 1161.0028109453974
STD_LMP = 54.477690618757144
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -5.17129018
PBE_energy_eV_per_atom = -5.15253944
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -5.11871616
PBE_energy_eV_per_atom = -5.09615632
DH_LMP_raw_PBE = 0.05257403 eV/atom
DH_LMP_PBE = 0.05823486 eV/atom
DH_PBE = 0.06204395 eV/atom
Cp_solid_PBE = 1.13216674e-04 eV/atom/K
Cp_liquid_PBE = 4.42462597e-04 eV/atom/K
Cp_avg_PBE = 1.69825010e-04 eV/atom/K
DeltaT_PBE = -33.33 K
DH_raw_PBE = 0.05638312 eV/atom
MT_PBE = 1236.94305954 K
Si2 1.0 3.3335729999999999 0.0000000000000000 1.9246390000000000 1.1111910000000000 3.1429239999999998 1.9246390000000000 0.0000000000000000 0.0000000000000000 3.8492780000000000 Si 2 direct 0.8750000000000000 0.8750000000000000 0.8750000000000000 Si 0.1250000000000000 0.1250000000000000 0.1250000000000000 Si
No output files have been received yet.