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
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/3c10c5ac-316b-4141-9b36-1b21a772df2d/HfC/Dir_lammps
['Hf', 'C']
elements: ['Hf', 'C']
counts: [66, 66]
solid atom IDs: 1:132
liquid atom IDs: 133:264
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 = -6972.146130
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 23401.661700
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = 7900.354790
New scale = 0.9999999999999999
==============================
Iteration 4
Current scale = 0.9999999999999999
Pressure = -6972.052580
Step reduced to 0.00125
New scale = 0.9987499999999999
==============================
Iteration 5
Current scale = 0.9987499999999999
Pressure = 351.038925
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.9987499999999999
==============================
Iteration 1
Current scale = 0.9987499999999999
Pressure = 21619.981700
New scale = 1.0087499999999998
==============================
Iteration 2
Current scale = 1.0087499999999998
Pressure = -33460.669600
Step reduced to 0.005
New scale = 1.00375
==============================
Iteration 3
Current scale = 1.00375
Pressure = -12822.107800
New scale = 0.9987499999999999
==============================
Iteration 4
Current scale = 0.9987499999999999
Pressure = 25547.062100
Step reduced to 0.0025
New scale = 1.00125
==============================
Iteration 5
Current scale = 1.00125
Pressure = 4530.669200
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.00125
==============================
Iteration 1
Current scale = 1.00125
Pressure = 64057.698500
New scale = 1.01125
==============================
Iteration 2
Current scale = 1.01125
Pressure = -17883.301600
Step reduced to 0.005
New scale = 1.00625
==============================
Iteration 3
Current scale = 1.00625
Pressure = 4438.370954
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.00625
==============================
Iteration 1
Current scale = 1.00625
Pressure = 117586.271800
New scale = 1.01625
==============================
Iteration 2
Current scale = 1.01625
Pressure = 63094.140900
New scale = 1.02625
==============================
Iteration 3
Current scale = 1.02625
Pressure = 12854.861800
New scale = 1.0362500000000001
==============================
Iteration 4
Current scale = 1.0362500000000001
Pressure = -27167.866130
Step reduced to 0.005
New scale = 1.0312500000000002
==============================
Iteration 5
Current scale = 1.0312500000000002
Pressure = -9372.737610
New scale = 1.0262500000000003
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/3c10c5ac-316b-4141-9b36-1b21a772df2d/HfC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/3c10c5ac-316b-4141-9b36-1b21a772df2d/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 = 6627.68 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6616.9762031497385
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: 1.0262500000000003
==============================
Iteration 1
Current scale = 1.0262500000000003
Pressure = 64218.682650
New scale = 1.0362500000000003
==============================
Iteration 2
Current scale = 1.0362500000000003
Pressure = 13755.936600
New scale = 1.0462500000000003
==============================
Iteration 3
Current scale = 1.0462500000000003
Pressure = -11727.556490
Step reduced to 0.005
New scale = 1.0412500000000005
==============================
Iteration 4
Current scale = 1.0412500000000005
Pressure = 5745.183690
Step reduced to 0.0025
New scale = 1.0437500000000004
==============================
Iteration 5
Current scale = 1.0437500000000004
Pressure = -7470.142349
Step reduced to 0.00125
New scale = 1.0425000000000004
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/3c10c5ac-316b-4141-9b36-1b21a772df2d/HfC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/3c10c5ac-316b-4141-9b36-1b21a772df2d/HfC/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 1
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2050.41 K
Uncertainty = 10816.82 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10767.145619714292
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2400.0000000000000 K
2400, 2400, 1
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1000 ...
Using closest available scale or default: 1.0262500000000003
==============================
Iteration 1
Current scale = 1.0262500000000003
Pressure = 47455.097760
New scale = 1.0362500000000003
==============================
Iteration 2
Current scale = 1.0362500000000003
Pressure = 42.727921
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/3c10c5ac-316b-4141-9b36-1b21a772df2d/HfC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/3c10c5ac-316b-4141-9b36-1b21a772df2d/HfC/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 5
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
2400 | 1 | 0 | 1
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2452.14 K
Uncertainty = 10415.96 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2452.1437833000000 10419.886192590917
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 1 0 1
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
2400, 2400, 4
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1100 ...
Using scale from current temperature folder: 1.0362500000000003
==============================
Iteration 1
Current scale = 1.0362500000000003
Pressure = -15729.065370
Step reduced to 0.005
New scale = 1.0312500000000004
==============================
Iteration 2
Current scale = 1.0312500000000004
Pressure = 19055.200000
Step reduced to 0.0025
New scale = 1.0337500000000004
==============================
Iteration 3
Current scale = 1.0337500000000004
Pressure = 7577.957434
New scale = 1.0362500000000003
==============================
Iteration 4
Current scale = 1.0362500000000003
Pressure = -3570.725440
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0362500000000003
==============================
Iteration 1
Current scale = 1.0362500000000003
Pressure = 1891.731215
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0362500000000003
==============================
Iteration 1
Current scale = 1.0362500000000003
Pressure = 2253.545270
Converged!
Now running full trajectory...
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0425000000000004
==============================
Iteration 1
Current scale = 1.0425000000000004
Pressure = -4761.185120
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0425000000000004
==============================
Iteration 1
Current scale = 1.0425000000000004
Pressure = 680.217948
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0425000000000004
==============================
Iteration 1
Current scale = 1.0425000000000004
Pressure = -13103.441170
Step reduced to 0.005
New scale = 1.0375000000000005
==============================
Iteration 2
Current scale = 1.0375000000000005
Pressure = 18371.995740
Step reduced to 0.0025
New scale = 1.0400000000000005
==============================
Iteration 3
Current scale = 1.0400000000000005
Pressure = 4414.314425
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/3c10c5ac-316b-4141-9b36-1b21a772df2d/HfC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/3c10c5ac-316b-4141-9b36-1b21a772df2d/HfC/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2400 | 3 | 1 | 4
2800 | 1 | 3 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2574.02 K
Uncertainty = 10111.28 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2574.0237182000005 10069.374938425388
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 3 1 4
2800 1 3 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 1 MD duplicate(s) at 3200.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.0262500000000003
==============================
Iteration 1
Current scale = 1.0262500000000003
Pressure = 17639.823610
New scale = 1.0362500000000003
==============================
Iteration 2
Current scale = 1.0362500000000003
Pressure = -29729.397950
Step reduced to 0.005
New scale = 1.0312500000000004
==============================
Iteration 3
Current scale = 1.0312500000000004
Pressure = -17204.593310
New scale = 1.0262500000000006
==============================
Iteration 4
Current scale = 1.0262500000000006
Pressure = 23458.275900
Step reduced to 0.0025
New scale = 1.0287500000000005
==============================
Iteration 5
Current scale = 1.0287500000000005
Pressure = -3771.864160
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0287500000000005
==============================
Iteration 1
Current scale = 1.0287500000000005
Pressure = -3072.475620
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0287500000000005
==============================
Iteration 1
Current scale = 1.0287500000000005
Pressure = -100.342770
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 1
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1000 ...
Using closest available scale or default: 1.0400000000000005
==============================
Iteration 1
Current scale = 1.0400000000000005
Pressure = 18344.159090
New scale = 1.0500000000000005
==============================
Iteration 2
Current scale = 1.0500000000000005
Pressure = -14181.547410
Step reduced to 0.005
New scale = 1.0450000000000006
==============================
Iteration 3
Current scale = 1.0450000000000006
Pressure = 3820.406430
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/3c10c5ac-316b-4141-9b36-1b21a772df2d/HfC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/3c10c5ac-316b-4141-9b36-1b21a772df2d/HfC/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 5
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 4 | 0 | 4
2400 | 3 | 1 | 4
2800 | 1 | 3 | 4
3200 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2590.15 K
Uncertainty = 11227.77 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2590.1474503980003 11257.366882253389
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 3 1 4
2800 1 3 4
3200 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.0450000000000006
==============================
Iteration 1
Current scale = 1.0450000000000006
Pressure = -5572.904236
Step reduced to 0.005
New scale = 1.0400000000000007
==============================
Iteration 2
Current scale = 1.0400000000000007
Pressure = 23883.626000
Step reduced to 0.0025
New scale = 1.0425000000000006
==============================
Iteration 3
Current scale = 1.0425000000000006
Pressure = 12515.099950
New scale = 1.0450000000000006
==============================
Iteration 4
Current scale = 1.0450000000000006
Pressure = 17133.646440
New scale = 1.0475000000000005
==============================
Iteration 5
Current scale = 1.0475000000000005
Pressure = -9249.311870
Step reduced to 0.00125
New scale = 1.0462500000000006
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0462500000000006
==============================
Iteration 1
Current scale = 1.0462500000000006
Pressure = -3747.608250
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0462500000000006
==============================
Iteration 1
Current scale = 1.0462500000000006
Pressure = -2830.236220
Converged!
Now running full trajectory...
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
Wrote /data/qhong7/qhong7/sluschi_auto/3c10c5ac-316b-4141-9b36-1b21a772df2d/HfC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/3c10c5ac-316b-4141-9b36-1b21a772df2d/HfC/Dir_lammps/summary.out
Collected 19 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 8
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 4 | 0 | 4
2400 | 3 | 1 | 4
2800 | 1 | 3 | 4
3200 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2594.26 K
Uncertainty = 177.26 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2593.9547716999500 176.48535619485548
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 3 1 4
2800 1 3 4
3200 0 4 4
current fit
1 2593.9547716999500 176.48535619485548
possibilities:
current fit
1 2593.7949287616125 177.42794789678018
possibilities:
500.00000000000000 2 0 2
1 2595.2647731017382 177.68805381653510
1000.0000000000000 2 0 2
1 2594.0338904454356 176.53188170094739
1000.0000000000000 2 0 2
1 2594.9943153400009 176.70377994946750
1500.0000000000000 2 0 2
1 2594.2105977540778 173.00966807249611
1500.0000000000000 2 0 2
1 2595.5741485189278 173.31187403386983
2000.0000000000000 8 0 8
1 2603.7769003023191 147.61926263136183
2000.0000000000000 7 1 8
1 2653.9916477670031 494.37040599180756
2400.0000000000000 6 2 8
1 2606.8968074906479 165.06189482856794
2400.0000000000000 5 3 8
1 2538.5525131640416 182.65386067252351
2800.0000000000000 2 6 8
1 2577.3051235345770 143.62675593429074
2800.0000000000000 3 5 8
1 2668.0289127231358 202.88610244412448
3200.0000000000000 0 8 8
1 2559.6337037298354 130.55393904714177
750.00000000000000 4 0 4
1 2594.3883690885350 177.03083820766753
1250.0000000000000 4 0 4
1 2594.5078455408402 171.71854987393951
1750.0000000000000 4 0 4
1 2595.3097084680053 157.49854974858366
2200.0000000000000 3 1 4
1 2579.9721554918074 220.94395293032150
2600.0000000000000 2 2 4
1 2598.6227383357577 154.93619696159345
3000.0000000000000 0 4 4
1 2545.7286827383709 124.98854211168637
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3000.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
3000, 3000, 4
Adaptive temp step = 100
3000
Start running job (temp, id) 3000 1000 ...
Using closest available scale or default: 1.0462500000000006
==============================
Iteration 1
Current scale = 1.0462500000000006
Pressure = -15422.584810
Step reduced to 0.005
New scale = 1.0412500000000007
==============================
Iteration 2
Current scale = 1.0412500000000007
Pressure = 9873.671999
Step reduced to 0.0025
New scale = 1.0437500000000006
==============================
Iteration 3
Current scale = 1.0437500000000006
Pressure = -5599.463564
Step reduced to 0.00125
New scale = 1.0425000000000006
==============================
Iteration 4
Current scale = 1.0425000000000006
Pressure = 5731.209040
Step reduced to 0.000625
New scale = 1.0431250000000007
==============================
Iteration 5
Current scale = 1.0431250000000007
Pressure = 5774.574230
New scale = 1.0437500000000008
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3000 1100 ...
Using scale from current temperature folder: 1.0437500000000008
==============================
Iteration 1
Current scale = 1.0437500000000008
Pressure = 11075.366360
New scale = 1.0537500000000009
==============================
Iteration 2
Current scale = 1.0537500000000009
Pressure = -26718.675980
Step reduced to 0.005
New scale = 1.048750000000001
==============================
Iteration 3
Current scale = 1.048750000000001
Pressure = -18088.578380
New scale = 1.043750000000001
==============================
Iteration 4
Current scale = 1.043750000000001
Pressure = -3047.664100
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3000 1200 ...
Using scale from current temperature folder: 1.043750000000001
==============================
Iteration 1
Current scale = 1.043750000000001
Pressure = 356.224912
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3000 1300 ...
Using scale from current temperature folder: 1.043750000000001
==============================
Iteration 1
Current scale = 1.043750000000001
Pressure = -4558.119915
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/3c10c5ac-316b-4141-9b36-1b21a772df2d/HfC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/3c10c5ac-316b-4141-9b36-1b21a772df2d/HfC/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 11
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 4 | 0 | 4
2400 | 3 | 1 | 4
2800 | 1 | 3 | 4
3000 | 1 | 3 | 4
3200 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2607.91 K
Uncertainty = 168.85 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2609.2254508662445 167.84493264133732
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 3 1 4
2800 1 3 4
3000 1 3 4
3200 0 4 4
current fit
1 2609.2254508662445 167.84493264133732
possibilities:
current fit
1 2608.8454979624921 167.52811586778142
possibilities:
500.00000000000000 2 0 2
1 2608.7424075055051 167.24257396055023
1000.0000000000000 2 0 2
1 2608.0254595417164 166.86719681869857
1000.0000000000000 2 0 2
1 2607.7837821317821 166.98998377713679
1500.0000000000000 2 0 2
1 2610.3352692112221 163.39553704049743
1500.0000000000000 2 0 2
1 2610.1554576913381 163.93110495971533
2000.0000000000000 8 0 8
1 2631.5337276163450 139.64546386844279
2000.0000000000000 7 1 8
1 2560.3101438293170 234.54365220776060
2400.0000000000000 6 2 8
1 2620.8789411395333 147.49761611535774
2400.0000000000000 5 3 8
1 2547.0384498396597 168.12393377924425
2800.0000000000000 2 6 8
1 2585.1058440718243 148.01162387680142
2800.0000000000000 4 4 8
1 2740.5019604705749 214.89432459880840
3000.0000000000000 2 6 8
1 2611.6489269512485 160.65858639137224
3000.0000000000000 1 7 8
1 2567.9745597622327 136.77979783537711
3200.0000000000000 0 8 8
1 2584.2233328237089 138.88137730958371
750.00000000000000 4 0 4
1 2608.8796033916979 166.95688576247213
1250.0000000000000 4 0 4
1 2610.4623639523948 162.64027835746660
1750.0000000000000 4 0 4
1 2618.6403397231629 149.66982523197240
2200.0000000000000 3 1 4
1 2580.5879101390283 175.71071706967874
2600.0000000000000 2 2 4
1 2603.0845020433803 149.38335271586598
2900.0000000000000 1 3 4
1 2602.0975067379386 152.84039424365125
3100.0000000000000 0 4 4
1 2577.4226293272236 138.52527183485603
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3000.0000000000000 K
next job: 4 MD duplicate(s) at 3000.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 8 MD duplicate(s) at 3000.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
2800, 2800, 4
Adaptive temp step = 100
2800
3000, 3000, 4
Adaptive temp step = 100
3000
3000, 3000, 4
Adaptive temp step = 100
3000
3200, 3200, 4
Adaptive temp step = 100
3200
3000, 3000, 8
Adaptive temp step = 100
3000
Start running job (temp, id) 3000 1400 ...
Using scale from current temperature folder: 1.043750000000001
==============================
Iteration 1
Current scale = 1.043750000000001
Pressure = 5796.534520
New scale = 1.053750000000001
==============================
Iteration 2
Current scale = 1.053750000000001
Pressure = -19552.330050
Step reduced to 0.005
New scale = 1.0487500000000012
==============================
Iteration 3
Current scale = 1.0487500000000012
Pressure = -11011.981148
New scale = 1.0437500000000013
==============================
Iteration 4
Current scale = 1.0437500000000013
Pressure = -511.203338
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3000 1500 ...
Using scale from current temperature folder: 1.0437500000000013
==============================
Iteration 1
Current scale = 1.0437500000000013
Pressure = 10161.927320
New scale = 1.0537500000000013
==============================
Iteration 2
Current scale = 1.0537500000000013
Pressure = -21046.299198
Step reduced to 0.005
New scale = 1.0487500000000014
==============================
Iteration 3
Current scale = 1.0487500000000014
Pressure = -18030.507397
New scale = 1.0437500000000015
==============================
Iteration 4
Current scale = 1.0437500000000015
Pressure = 31.321620
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3000 1600 ...
Using scale from current temperature folder: 1.0437500000000015
==============================
Iteration 1
Current scale = 1.0437500000000015
Pressure = 1245.659610
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3000 1700 ...
Using scale from current temperature folder: 1.0437500000000015
==============================
Iteration 1
Current scale = 1.0437500000000015
Pressure = 1785.484200
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/3c10c5ac-316b-4141-9b36-1b21a772df2d/HfC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/3c10c5ac-316b-4141-9b36-1b21a772df2d/HfC/Dir_lammps/summary.out
Collected 27 folders
Wrote phase_pred.csv
Label counts:
solid = 13
liquid = 14
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 4 | 0 | 4
2400 | 3 | 1 | 4
2800 | 1 | 3 | 4
3000 | 2 | 6 | 8
3200 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2612.97 K
Uncertainty = 160.31 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2612.2133326334347 161.14529022956941
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 3 1 4
2800 1 3 4
3000 2 6 8
3200 0 4 4
current fit
1 2612.2133326334347 161.14529022956941
possibilities:
current fit
1 2611.1960009184468 160.53077202648885
possibilities:
500.00000000000000 2 0 2
1 2611.9613532753669 160.87488914203209
1000.0000000000000 2 0 2
1 2611.7623729225047 160.13191969578386
1000.0000000000000 2 0 2
1 2612.2115536753540 161.17380519040577
1500.0000000000000 2 0 2
1 2613.8318278267402 157.03095943330041
1500.0000000000000 2 0 2
1 2613.2600385344131 158.21646649009782
2000.0000000000000 8 0 8
1 2642.7256075816308 132.29131918678766
2000.0000000000000 7 1 8
1 2542.2891225520243 189.95572049389745
2400.0000000000000 6 2 8
1 2624.8815296183993 136.61238888847436
2400.0000000000000 5 3 8
1 2548.1318232940284 160.31561903106032
2800.0000000000000 2 6 8
1 2589.8625511973446 148.94724301176154
2800.0000000000000 4 4 8
1 2708.0326478061129 163.82203093854946
3000.0000000000000 4 12 16
1 2614.2979433189084 155.46985829706796
3000.0000000000000 2 14 16
1 2562.8395228253244 132.44079043424583
3200.0000000000000 0 8 8
1 2596.3724477135561 142.19801947855800
750.00000000000000 4 0 4
1 2611.8695805820053 160.63432331397397
1250.0000000000000 4 0 4
1 2615.0903790677999 156.05573986305572
1750.0000000000000 4 0 4
1 2626.4069821050080 143.09208674370441
2200.0000000000000 3 1 4
1 2580.0162342280196 156.78700318502479
2600.0000000000000 2 2 4
1 2605.0232734393617 144.46481937465566
2900.0000000000000 1 3 4
1 2604.8469261732293 152.72408137456134
3100.0000000000000 0 4 4
1 2590.1614163539489 141.11832565244447
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3000.0000000000000 K
next job: 4 MD duplicate(s) at 3000.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 8 MD duplicate(s) at 2000.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
2800, 2800, 4
Adaptive temp step = 100
2800
3000, 3000, 4
Adaptive temp step = 100
3000
3000, 3000, 4
Adaptive temp step = 100
3000
3200, 3200, 4
Adaptive temp step = 100
3200
2000, 2000, 8
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1400 ...
Using scale from current temperature folder: 1.0287500000000005
==============================
Iteration 1
Current scale = 1.0287500000000005
Pressure = 12597.524760
New scale = 1.0387500000000005
==============================
Iteration 2
Current scale = 1.0387500000000005
Pressure = -28694.825520
Step reduced to 0.005
New scale = 1.0337500000000006
==============================
Iteration 3
Current scale = 1.0337500000000006
Pressure = -2238.898380
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1500 ...
Using scale from current temperature folder: 1.0337500000000006
==============================
Iteration 1
Current scale = 1.0337500000000006
Pressure = -10101.592070
Step reduced to 0.005
New scale = 1.0287500000000007
==============================
Iteration 2
Current scale = 1.0287500000000007
Pressure = 7367.666440
Step reduced to 0.0025
New scale = 1.0312500000000007
==============================
Iteration 3
Current scale = 1.0312500000000007
Pressure = -5995.192030
Step reduced to 0.00125
New scale = 1.0300000000000007
==============================
Iteration 4
Current scale = 1.0300000000000007
Pressure = 5126.742720
Step reduced to 0.000625
New scale = 1.0306250000000008
==============================
Iteration 5
Current scale = 1.0306250000000008
Pressure = -4486.874840
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1600 ...
Using scale from current temperature folder: 1.0306250000000008
==============================
Iteration 1
Current scale = 1.0306250000000008
Pressure = 3620.718820
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1700 ...
Using scale from current temperature folder: 1.0306250000000008
==============================
Iteration 1
Current scale = 1.0306250000000008
Pressure = -4898.542794
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/3c10c5ac-316b-4141-9b36-1b21a772df2d/HfC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/3c10c5ac-316b-4141-9b36-1b21a772df2d/HfC/Dir_lammps/summary.out
Collected 31 folders
Wrote phase_pred.csv
Label counts:
solid = 17
liquid = 14
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 8 | 0 | 8
2400 | 3 | 1 | 4
2800 | 1 | 3 | 4
3000 | 2 | 6 | 8
3200 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2642.41 K
Uncertainty = 131.47 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2641.9560628557001 132.52910604828259
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 8 0 8
2400 3 1 4
2800 1 3 4
3000 2 6 8
3200 0 4 4
current fit
1 2641.9560628557001 132.52910604828259
possibilities:
current fit
1 2642.5557733692749 132.60627220147973
possibilities:
500.00000000000000 2 0 2
1 2642.2879708418554 132.52408472295505
1000.0000000000000 2 0 2
1 2642.5696381726061 132.37944990842234
1000.0000000000000 2 0 2
1 2643.0255013517358 131.86493501805441
1500.0000000000000 2 0 2
1 2642.9873415544826 132.05321508996570
1500.0000000000000 2 0 2
1 2641.9019886178080 132.08846138056026
2000.0000000000000 16 0 16
1 2664.5067311857670 116.39893854835942
2000.0000000000000 14 2 16
1 2551.4509213008237 170.12836608578331
2400.0000000000000 6 2 8
1 2639.8169037320476 119.95243477136736
2400.0000000000000 5 3 8
1 2579.6773222729971 128.71081889664418
2800.0000000000000 2 6 8
1 2621.8798421059878 120.05239416099180
2800.0000000000000 4 4 8
1 2728.4981904308770 129.69114753123657
3000.0000000000000 4 12 16
1 2651.5663303064348 123.62376865341542
3000.0000000000000 2 14 16
1 2588.0611569162106 112.16206757090764
3200.0000000000000 0 8 8
1 2623.5246782864674 120.90745189847932
750.00000000000000 4 0 4
1 2642.4318470613189 132.63453360594994
1250.0000000000000 4 0 4
1 2642.7557926211584 131.44074581041195
1750.0000000000000 4 0 4
1 2646.9839231405654 127.71537819431289
2200.0000000000000 3 1 4
1 2602.8803824748998 134.46824574019632
2600.0000000000000 2 2 4
1 2629.5999936973967 118.58375833670523
2900.0000000000000 1 3 4
1 2638.1411384365210 123.22163389411857
3100.0000000000000 0 4 4
1 2617.4169985437575 119.30518418406120
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3000.0000000000000 K
next job: 4 MD duplicate(s) at 3000.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
2800, 2800, 4
Adaptive temp step = 100
2800
3000, 3000, 4
Adaptive temp step = 100
3000
3000, 3000, 4
Adaptive temp step = 100
3000
3200, 3200, 4
Adaptive temp step = 100
3200
2600, 2600, 4
Adaptive temp step = 100
2600
Start running job (temp, id) 2600 1000 ...
Using closest available scale or default: 1.0362500000000003
==============================
Iteration 1
Current scale = 1.0362500000000003
Pressure = 12312.261290
New scale = 1.0462500000000003
==============================
Iteration 2
Current scale = 1.0462500000000003
Pressure = -19843.959419
Step reduced to 0.005
New scale = 1.0412500000000005
==============================
Iteration 3
Current scale = 1.0412500000000005
Pressure = -1754.079860
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1100 ...
Using scale from current temperature folder: 1.0412500000000005
==============================
Iteration 1
Current scale = 1.0412500000000005
Pressure = -2286.343340
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1200 ...
Using scale from current temperature folder: 1.0412500000000005
==============================
Iteration 1
Current scale = 1.0412500000000005
Pressure = -7983.396940
Step reduced to 0.005
New scale = 1.0362500000000006
==============================
Iteration 2
Current scale = 1.0362500000000006
Pressure = 14681.968150
Step reduced to 0.0025
New scale = 1.0387500000000005
==============================
Iteration 3
Current scale = 1.0387500000000005
Pressure = 2240.605500
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1300 ...
Using scale from current temperature folder: 1.0387500000000005
==============================
Iteration 1
Current scale = 1.0387500000000005
Pressure = -3924.728690
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/3c10c5ac-316b-4141-9b36-1b21a772df2d/HfC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/3c10c5ac-316b-4141-9b36-1b21a772df2d/HfC/Dir_lammps/summary.out
Collected 35 folders
Wrote phase_pred.csv
Label counts:
solid = 21
liquid = 14
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 8 | 0 | 8
2400 | 3 | 1 | 4
2600 | 4 | 0 | 4
2800 | 1 | 3 | 4
3000 | 2 | 6 | 8
3200 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2743.35 K
Uncertainty = 108.65 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2743.1480712087427 108.82189853604827
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 8 0 8
2400 3 1 4
2600 4 0 4
2800 1 3 4
3000 2 6 8
3200 0 4 4
current fit
1 2743.1480712087427 108.82189853604827
possibilities:
current fit
1 2743.2369367015199 107.70509323256114
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 -10.347296 0.128907 1001.057234 12.846556 531.600895 -0.00000005 down 9.880e-09 P1 (1)
1500/1 -10.242428 0.197368 1532.710255 13.077458 12860.973095 -0.00000359 down 6.620e-08 P1 (1)
2000/1 -10.115349 0.257691 2001.166885 13.412991 16629.969160 -0.00001093 down 7.560e-09 P1 (1)
2000/2 -10.097302 0.260152 2020.274860 13.430646 14694.072950 -0.00001233 down 4.600e-07 P1 (1)
2000/3 -10.121206 0.258899 2010.548555 13.474353 4120.382649 -0.00001360 down 9.560e-09 P1 (1)
2000/4 -10.098749 0.255605 1984.961895 13.465290 11527.409786 -0.00001733 down 2.110e-07 P1 (1)
2000/5 -10.049374 0.257235 1997.622795 13.583957 15976.986160 -0.00001222 down 1.610e-07 P1 (1)
2000/6 -10.068716 0.259194 2012.835715 13.581292 8581.230583 -0.00001429 down 6.780e-07 P1 (1)
2000/7 -10.066440 0.256420 1991.297355 13.602597 2329.410402 -0.00001442 down 3.090e-07 P1 (1)
2000/8 -10.089773 0.261912 2033.942785 13.557820 8194.659258 -0.00001394 down 3.100e-07 P1 (1)
2400/1 -10.021532 0.313363 2433.500845 13.764400 1382.637693 -0.00002154 down 1.120e-06 P1 (1)
2400/2 -9.976749 0.308166 2393.142575 13.875642 3855.042451 -0.00001604 down 3.170e-06 P1 (1)
2400/3 -9.939417 0.311994 2422.869350 13.898449 5357.696459 -0.00000882 down 2.120e-06 P1 (1)
2400/4 -9.982286 0.313035 2430.948545 13.770055 8010.599117 -0.00001491 down 1.110e-06 P1 (1)
2600/1 -9.956519 0.336476 2612.991465 13.849392 10503.629050 -0.00001916 down 9.810e-07 P1 (1)
2600/2 -9.942634 0.340211 2641.997265 13.861567 14403.405310 -0.00001435 down 2.210e-06 P1 (1)
2600/3 -9.921637 0.335531 2605.652355 13.957670 5806.886485 -0.00001261 down 2.290e-06 P1 (1)
2600/4 -9.952738 0.333357 2588.766375 13.871485 7077.194165 -0.00001592 down 7.870e-07 P1 (1)
2800/1 -9.831763 0.359290 2790.153645 14.209038 3242.459839 -0.00001039 down 7.970e-06 P1 (1)
2800/2 -9.910230 0.367011 2850.116130 14.069986 -3988.547890 -0.00002378 down 5.660e-07 P1 (1)
2800/3 -9.886098 0.362056 2811.636490 14.139703 398.121770 -0.00001480 down 3.400e-06 P1 (1)
2800/4 -9.828767 0.365502 2838.394315 14.367875 -11518.707694 -0.00000652 down 5.420e-06 P1 (1)
3000/1 -9.888847 0.388843 3019.660050 14.057533 4988.400501 -0.00001636 down 8.690e-07 P1 (1)
3000/2 -9.802089 0.383785 2980.378575 14.265712 4951.900962 -0.00000587 down 5.770e-06 P1 (1)
3000/3 -9.779556 0.386030 2997.815120 14.470064 -8074.967592 -0.00000567 down 8.350e-06 P1 (1)
3000/4 -9.814046 0.385128 2990.811185 14.399862 -7510.308834 -0.00001076 down 3.350e-06 P1 (1)
3000/5 -9.894553 0.386464 3001.180735 14.046636 -116.626460 -0.00001251 down 1.830e-06 P1 (1)
3000/6 -9.784467 0.385570 2994.241050 14.362145 -2875.394281 -0.00000745 down 1.260e-05 P1 (1)
3000/7 -9.786822 0.387366 3008.190050 14.393029 -192.151040 -0.00000834 down 4.380e-06 P1 (1)
3000/8 -9.789530 0.385869 2996.565160 14.379128 3366.546794 -0.00000622 down 6.240e-06 P1 (1)
3200/1 -9.800458 0.417942 3245.635585 14.318735 2067.085685 -0.00000860 down 1.030e-05 P1 (1)
3200/2 -9.717597 0.410245 3185.862715 14.575283 1726.662403 -0.00000326 down 4.290e-06 P1 (1)
3200/3 -9.780930 0.416391 3233.590455 14.405301 -1343.608930 -0.00001143 down 3.750e-06 P1 (1)
3200/4 -9.732040 0.413080 3207.877330 14.556383 -3447.972798 -0.00000678 down 1.370e-05 P1 (1)
500/1 -10.405729 0.065304 507.134874 12.715601 481.351985 -0.00000034 down 4.860e-09 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/3c10c5ac-316b-4141-9b36-1b21a772df2d/HfC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/3c10c5ac-316b-4141-9b36-1b21a772df2d/HfC/Dir_lammps/summary.out
Collected 35 folders
Wrote phase_pred.csv
Label counts:
solid = 21
liquid = 14
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 8 | 0 | 8
2400 | 3 | 1 | 4
2600 | 4 | 0 | 4
2800 | 1 | 3 | 4
3000 | 2 | 6 | 8
3200 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2744.15 K
Uncertainty = 108.19 K
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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
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