Melting Temperature Fit
Download MPFit Figure
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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)
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Generating solid with radius = 11
*** Generate a supercell from the current unitcell ***
The supercell is:
1.9624410000000001 -10.197144000000000 6.3571609999999996
9.8122050000000005 -3.3990479999999996 -6.3571609999999996
7.8497640000000004 6.7980959999999993 6.3571609999999996
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
12.176 12.176 12.176 84.774 95.226 84.774
In UNIT-cell, number of atoms: 2 2 total: 4
Inverse Matrix is:
1.2132606182567427E-002 6.0663030912837139E-002 4.8530424730269708E-002
-6.3042862085417525E-002 -2.1014287361805845E-002 4.2028574723611684E-002
5.2434307284860857E-002 -5.2434307284860857E-002 5.2434307284860864E-002
In SUPER-cell, number of atoms: 42 42 total: 84
POSCAR_STRCT atoms = 84
Accepted radius = 11 with 84 atoms
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/projects/bhin/hqj/sluschi_auto/2e00e307-173f-4e6c-8f4a-05d637cb1495/Li2Cl2/Dir_lammps
['Li', 'Cl']
elements: ['Li', 'Cl']
counts: [42, 42]
solid atom IDs: 1:84
liquid atom IDs: 85:168
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 = 11855.898000
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 7458.778880
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 4953.341898
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 12597.863040
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = 9115.918910
New scale = 1.04
==============================
Iteration 3
Current scale = 1.04
Pressure = 6140.314682
New scale = 1.05
==============================
Iteration 4
Current scale = 1.05
Pressure = 3651.896741
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 10286.609570
New scale = 1.06
==============================
Iteration 2
Current scale = 1.06
Pressure = 7977.785010
New scale = 1.07
==============================
Iteration 3
Current scale = 1.07
Pressure = 6090.099760
New scale = 1.08
==============================
Iteration 4
Current scale = 1.08
Pressure = 4194.108320
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 10206.016980
New scale = 1.09
==============================
Iteration 2
Current scale = 1.09
Pressure = 8219.167780
New scale = 1.1
==============================
Iteration 3
Current scale = 1.1
Pressure = 6476.640190
New scale = 1.11
==============================
Iteration 4
Current scale = 1.11
Pressure = 5557.185650
New scale = 1.12
==============================
Iteration 5
Current scale = 1.12
Pressure = 2935.304370
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/2e00e307-173f-4e6c-8f4a-05d637cb1495/Li2Cl2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/2e00e307-173f-4e6c-8f4a-05d637cb1495/Li2Cl2/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 1
liquid = 3
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 507.78 K
Uncertainty = 8261.62 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 507.78007199999996 8263.8421593218754
500 1 0 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 750.00000000000000 K
750, 750, 1
Adaptive temp step = 100
750
Start running job (temp, id) 750 1000 ...
Using closest available scale or default: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 8111.396410
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = 6864.484127
New scale = 1.04
==============================
Iteration 3
Current scale = 1.04
Pressure = 786.786114
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/2e00e307-173f-4e6c-8f4a-05d637cb1495/Li2Cl2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/2e00e307-173f-4e6c-8f4a-05d637cb1495/Li2Cl2/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 1
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
750 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 506.77 K
Uncertainty = 3017.22 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 506.76979158600000 3014.7390878979895
500 1 0 1
750 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 625.00000000000000 K
625, 625, 1
Adaptive temp step = 100
625
Start running job (temp, id) 625 1000 ...
Using closest available scale or default: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = -479.940722
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/2e00e307-173f-4e6c-8f4a-05d637cb1495/Li2Cl2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/2e00e307-173f-4e6c-8f4a-05d637cb1495/Li2Cl2/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
625 | 1 | 0 | 1
750 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 635.44 K
Uncertainty = 2998.46 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 635.43862111999988 3010.4231694409518
500 1 0 1
625 1 0 1
750 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
625, 625, 4
Adaptive temp step = 100
625
Start running job (temp, id) 625 1100 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 1045.920611
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 625 1200 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = -1222.876685
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 625 1300 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = -699.687514
Converged!
Now running full trajectory...
Completed!
==============================
750, 750, 4
Adaptive temp step = 100
750
Start running job (temp, id) 750 1100 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 2663.843890
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 750 1200 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 4105.230000
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 750 1300 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 3570.592730
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/2e00e307-173f-4e6c-8f4a-05d637cb1495/Li2Cl2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/2e00e307-173f-4e6c-8f4a-05d637cb1495/Li2Cl2/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 8
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
625 | 2 | 2 | 4
750 | 1 | 3 | 4
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 637.25 K
Uncertainty = 2051.12 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 637.25297044000001 2047.7794491737750
500 1 0 1
625 2 2 4
750 1 3 4
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 1 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
500, 500, 4
Adaptive temp step = 100
500
Start running job (temp, id) 500 1100 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 2863.522555
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1200 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 4600.165502
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1300 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 3933.171663
Converged!
Now running full trajectory...
Completed!
==============================
625, 625, 4
Adaptive temp step = 100
625
625, 625, 4
Adaptive temp step = 100
625
750, 750, 4
Adaptive temp step = 100
750
875, 875, 1
Adaptive temp step = 100
875
Start running job (temp, id) 875 1000 ...
Using closest available scale or default: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 3443.118510
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 4
Adaptive temp step = 100
500
625, 625, 4
Adaptive temp step = 100
625
Wrote /projects/bhin/hqj/sluschi_auto/2e00e307-173f-4e6c-8f4a-05d637cb1495/Li2Cl2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/2e00e307-173f-4e6c-8f4a-05d637cb1495/Li2Cl2/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 4 | 0 | 4
625 | 2 | 2 | 4
750 | 1 | 3 | 4
875 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 671.23 K
Uncertainty = 112.93 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 672.27898354637830 114.40431524941141
500 4 0 4
625 2 2 4
750 1 3 4
875 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
500, 500, 4
Adaptive temp step = 100
500
625, 625, 4
Adaptive temp step = 100
625
625, 625, 4
Adaptive temp step = 100
625
750, 750, 4
Adaptive temp step = 100
750
750, 750, 4
Adaptive temp step = 100
750
875, 875, 4
Adaptive temp step = 100
875
Start running job (temp, id) 875 1100 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 2696.789760
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1200 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 4418.766420
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1300 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 3622.428220
Converged!
Now running full trajectory...
Completed!
==============================
750, 750, 4
Adaptive temp step = 100
750
875, 875, 4
Adaptive temp step = 100
875
Wrote /projects/bhin/hqj/sluschi_auto/2e00e307-173f-4e6c-8f4a-05d637cb1495/Li2Cl2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/2e00e307-173f-4e6c-8f4a-05d637cb1495/Li2Cl2/Dir_lammps/summary.out
Collected 19 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 12
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 4 | 0 | 4
625 | 2 | 2 | 4
750 | 1 | 3 | 4
875 | 0 | 4 | 4
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 643.07 K
Uncertainty = 53.36 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 643.37483217364934 53.489630404375738
500 4 0 4
625 2 2 4
750 1 3 4
875 0 4 4
1000 0 1 1
1500 0 1 1
2000 0 1 1
current fit
1 643.37483217364934 53.489630404375738
possibilities:
current fit
1 643.35229929965453 53.474712824355883
possibilities:
500.00000000000000 8 0 8
1 654.45619795611503 43.635117424186021
625.00000000000000 4 4 8
1 636.47838563401285 46.593601338948446
625.00000000000000 5 3 8
1 660.68123432514403 44.486368354005265
750.00000000000000 2 6 8
1 644.20896680720966 51.357141507618600
750.00000000000000 2 6 8
1 643.73269784869490 51.994830686171348
875.00000000000000 0 8 8
1 637.73858404064845 44.823170342126311
875.00000000000000 1 7 8
1 649.62208280779475 64.803737818359721
1000.0000000000000 0 2 2
1 642.32124655783844 50.730154965063662
1000.0000000000000 0 2 2
1 642.28495144801821 50.905382663811416
1500.0000000000000 0 2 2
1 642.91980942455825 51.932416000286352
1500.0000000000000 0 2 2
1 642.76614930193159 52.040949792866940
2000.0000000000000 0 2 2
1 643.01189737635093 52.758478385353349
562.50000000000000 3 1 4
1 641.74536740519954 47.668884151695536
687.50000000000000 1 3 4
1 632.78743497265214 46.663855639707080
812.50000000000000 0 4 4
1 634.50811665092806 43.434419463221843
937.50000000000000 0 4 4
1 639.57060741907412 45.337800818547450
1250.0000000000000 0 4 4
1 642.30702434929697 48.474653242210131
1750.0000000000000 0 4 4
1 643.05206383276493 49.827314215115862
=== Find next job to run ===
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 2 MD duplicate(s) at 1000.0000000000000 K
500, 500, 4
Adaptive temp step = 100
500
625, 625, 4
Adaptive temp step = 100
625
625, 625, 4
Adaptive temp step = 100
625
750, 750, 4
Adaptive temp step = 100
750
750, 750, 4
Adaptive temp step = 100
750
875, 875, 4
Adaptive temp step = 100
875
1000, 1000, 2
Adaptive temp step = 100
1000
Start running job (temp, id) 1000 1100 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 5064.046880
New scale = 1.06
==============================
Iteration 2
Current scale = 1.06
Pressure = 2073.104072
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/2e00e307-173f-4e6c-8f4a-05d637cb1495/Li2Cl2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/2e00e307-173f-4e6c-8f4a-05d637cb1495/Li2Cl2/Dir_lammps/summary.out
Collected 20 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 13
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 4 | 0 | 4
625 | 2 | 2 | 4
750 | 1 | 3 | 4
875 | 0 | 4 | 4
1000 | 0 | 2 | 2
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 642.30 K
Uncertainty = 51.02 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 642.02418050707320 50.984711792147792
500 4 0 4
625 2 2 4
750 1 3 4
875 0 4 4
1000 0 2 2
1500 0 1 1
2000 0 1 1
current fit
1 642.02418050707320 50.984711792147792
possibilities:
current fit
1 642.10406137281757 50.839065275517655
possibilities:
500.00000000000000 8 0 8
1 653.09158239884232 42.002684560911341
625.00000000000000 4 4 8
1 635.22850688185679 44.079753680783043
625.00000000000000 5 3 8
1 659.03086439879974 41.704626936987097
750.00000000000000 2 6 8
1 643.47411501332579 49.645800319788727
750.00000000000000 2 6 8
1 643.68864918700183 49.622345638272506
875.00000000000000 0 8 8
1 637.52215831315311 43.952817143978834
875.00000000000000 1 7 8
1 648.81348897840564 61.270220806368272
1000.0000000000000 0 4 4
1 641.23868406502208 47.335397848825195
1000.0000000000000 0 4 4
1 640.86981658266541 47.566214398913253
1500.0000000000000 0 2 2
1 642.14802681755907 49.861147484672919
1500.0000000000000 0 2 2
1 642.00157256371415 49.724794878903566
2000.0000000000000 0 2 2
1 642.03840383937234 50.076799153790560
562.50000000000000 3 1 4
1 639.84338887791228 44.681392446433136
687.50000000000000 1 3 4
1 632.81748184294895 44.720739974428632
812.50000000000000 0 4 4
1 634.47273851070565 42.767729420584068
937.50000000000000 0 4 4
1 639.07736074663865 44.878483030951116
1250.0000000000000 0 4 4
1 641.97375659358943 46.921063310514292
1750.0000000000000 0 4 4
1 642.17451131320320 48.111357576512709
=== Find next job to run ===
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 8 MD duplicate(s) at 625.00000000000000 K
500, 500, 4
Adaptive temp step = 100
500
625, 625, 4
Adaptive temp step = 100
625
625, 625, 4
Adaptive temp step = 100
625
750, 750, 4
Adaptive temp step = 100
750
750, 750, 4
Adaptive temp step = 100
750
875, 875, 4
Adaptive temp step = 100
875
625, 625, 8
Adaptive temp step = 100
625
Start running job (temp, id) 625 1400 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = -975.701116
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 625 1500 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 143.677061
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 625 1600 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 306.701255
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 625 1700 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = -655.649339
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/2e00e307-173f-4e6c-8f4a-05d637cb1495/Li2Cl2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/2e00e307-173f-4e6c-8f4a-05d637cb1495/Li2Cl2/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 14
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 4 | 0 | 4
625 | 5 | 3 | 8
750 | 1 | 3 | 4
875 | 0 | 4 | 4
1000 | 0 | 2 | 2
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 659.05 K
Uncertainty = 41.55 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 658.90224308201095 41.651601608972776
500 4 0 4
625 5 3 8
750 1 3 4
875 0 4 4
1000 0 2 2
1500 0 1 1
2000 0 1 1
current fit
1 658.90224308201095 41.651601608972776
possibilities:
current fit
1 659.01967702202182 41.714144148182605
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 -3.466510 0.128587 1000.748176 27.017866 1789.497205 0.00000246 up 1.080e-04
1000/2 -3.464703 0.126790 986.764265 27.329902 1403.204297 0.00000257 up 6.020e-05
1500/1 -3.394641 0.194721 1515.447275 29.250099 4794.085643 0.00000029 up 1.840e-04
2000/1 -3.319524 0.254207 1978.404850 32.025252 3667.804324 0.00000141 up 2.570e-04
500/1 -3.624235 0.065885 512.759963 22.934822 -1183.904778 -0.00000131 down 3.630e-07
500/2 -3.637710 0.064468 501.735776 22.440749 568.832247 -0.00000224 down 1.870e-07
500/3 -3.636633 0.065069 506.410489 22.642154 -719.418675 -0.00000324 down 2.000e-07
500/4 -3.613826 0.065578 510.372684 23.569051 -1318.412268 -0.00000167 down 3.550e-07
625/1 -3.600641 0.080175 623.972732 23.584669 485.021770 -0.00000271 down 1.470e-06
625/2 -3.578512 0.079151 616.007435 24.529174 -1638.585605 -0.00000331 down 4.710e-06
625/3 -3.592855 0.081172 631.731803 23.906594 -2309.202380 -0.00000307 down 3.640e-06
625/4 -3.596120 0.080596 627.251339 23.766073 -422.976030 -0.00000622 down 4.750e-07
625/5 -3.572649 0.080898 629.602772 24.577457 -1647.347076 -0.00000121 down 2.770e-06
625/6 -3.564591 0.079056 615.264090 24.503645 18.064934 -0.00000058 down 1.790e-06
625/7 -3.571059 0.079777 620.880736 24.506807 -530.687323 -0.00000155 down 2.190e-08
625/8 -3.565700 0.079690 620.202934 24.535224 272.470264 -0.00000030 down 1.090e-05
750/1 -3.512793 0.096529 751.256220 25.860205 1163.818266 0.00000194 up 3.480e-05
750/2 -3.520596 0.096062 747.618340 25.531577 765.642592 0.00000205 up 2.200e-05
750/3 -3.561511 0.096568 751.553582 24.968591 -3435.719243 -0.00000343 down 1.600e-06
750/4 -3.543778 0.094590 736.160305 25.197268 -1415.488638 -0.00000030 down 7.860e-06
875/1 -3.493388 0.112528 875.764517 26.313822 2157.728645 0.00000174 up 3.460e-05
875/2 -3.492522 0.111538 868.064931 26.348528 2425.983386 0.00000187 up 8.010e-05
875/3 -3.493587 0.112273 873.779642 26.286728 2855.300395 0.00000108 up 5.760e-05
875/4 -3.487205 0.112545 875.899429 26.568637 1861.796546 0.00000158 up 8.740e-05
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/2e00e307-173f-4e6c-8f4a-05d637cb1495/Li2Cl2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/2e00e307-173f-4e6c-8f4a-05d637cb1495/Li2Cl2/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 14
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 4 | 0 | 4
625 | 5 | 3 | 8
750 | 1 | 3 | 4
875 | 0 | 4 | 4
1000 | 0 | 2 | 2
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 659.00 K
Uncertainty = 41.60 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/2e00e307-173f-4e6c-8f4a-05d637cb1495/Li2Cl2/Dir_lammps/cost_table.out
Collected 63 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 24
Total log files (incl. subruns) = 63
Total wall time = 7:55:06
Total seconds = 28506
Total GPU hours = 7.92
====================================
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 658.9986464471145
STD_LMP = 41.604495390387356
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -3.58075356
PBE_energy_eV_per_atom = -3.58844644
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -3.57427956
PBE_energy_eV_per_atom = -3.58181278
DH_LMP_raw_PBE = 0.00647400 eV/atom
DH_LMP_PBE = 0.00647400 eV/atom
DH_PBE = 0.00663365 eV/atom
Cp_solid_PBE = 2.45561071e-04 eV/atom/K
Cp_liquid_PBE = 1.69105959e-04 eV/atom/K
Cp_avg_PBE = 2.07333515e-04 eV/atom/K
DeltaT_PBE = 0.00 K
DH_raw_PBE = 0.00663365 eV/atom
MT_PBE = 675.25022965 K
Li2 Cl2 1.0 1.9624410000000001 -3.3990480000000001 0.0000000000000000 1.9624410000000001 3.3990480000000001 0.0000000000000000 0.0000000000000000 0.0000000000000000 6.3571609999999996 Li Cl 2 2 direct 0.0000000000000000 0.0000000000000000 0.3760170000000000 Li 0.3333320000000000 0.6666640000000000 0.8760170000000000 Li 0.0000000000000000 0.0000000000000000 0.9989840000000000 Cl 0.3333320000000000 0.6666640000000000 0.4989830000000000 Cl
No output files have been received yet.