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)
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*** Generate a supercell from the current unitcell ***
The supercell is:
0.0000000000000000 0.0000000000000000 -14.380090360000001
0.0000000000000000 14.367094920000000 0.0000000000000000
15.101425379999993 0.0000000000000000 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
14.380 14.367 15.101 90.000 90.000 90.000
In UNIT-cell, number of atoms: 2 total: 2
Inverse Matrix is:
0.0000000000000000 -0.0000000000000000 6.6218914760482070E-002
0.0000000000000000 6.9603493647691458E-002 -0.0000000000000000
-6.9540592233107504E-002 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 48 total: 48
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/data/qhong7/qhong7/sluschi_auto/7d190cd3-f3ca-4e94-9c21-f7de4261bbbc/Ba2/Dir_lammps
['Ba']
elements: ['Ba']
counts: [48]
Original Tm = 1000.0
New temp = 500
New temp_end = 2000
500, 2000, 1
Adaptive temp step = 500
Start running job (temp, id) 500 1000 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 170.958971
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1000 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 2746.053360
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1000 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 5839.777740
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 3621.375600
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1000 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 7267.520220
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 4983.371050
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7599.9384810187948
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
Start running job (temp, id) 1250 1000 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 4351.950120
Converged!
Now running full trajectory...
Completed!
==============================
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7599.9182615105610
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
Start running job (temp, id) 1125 1000 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 3777.780260
Converged!
Now running full trajectory...
Completed!
==============================
=== running MPFit ===
Melting temperature and std error: 1154.4034420000000 7385.1555622398100
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
Start running job (temp, id) 1125 1100 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 3560.705640
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1200 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 3524.016180
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1300 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 3298.509300
Converged!
Now running full trajectory...
Completed!
==============================
1250, 1250, 4
Adaptive temp step = 100
Start running job (temp, id) 1250 1100 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 4366.682260
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1200 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 3781.271570
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1300 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 3644.469330
Converged!
Now running full trajectory...
Completed!
==============================
=== running MPFit ===
Melting temperature and std error: 981.81927676603163 203.89987576665911
500 1 0 1
1000 1 0 1
1125 1 3 4
1250 0 4 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: 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
Start running job (temp, id) 1000 1100 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 3212.869690
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1200 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 2810.736700
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1300 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 3504.554600
Converged!
Now running full trajectory...
Completed!
==============================
1125, 1125, 4
Adaptive temp step = 100
1125, 1125, 4
Adaptive temp step = 100
1250, 1250, 4
Adaptive temp step = 100
1000, 1000, 4
Adaptive temp step = 100
1125, 1125, 4
Adaptive temp step = 100
=== running MPFit ===
Melting temperature and std error: 738.32523180861756 252.10488371920385
500 1 0 1
1000 1 3 4
1125 1 3 4
1250 0 4 4
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 750.00000000000000 K
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 750.00000000000000 K
750, 750, 1
Adaptive temp step = 100
Start running job (temp, id) 750 1000 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 1844.798430
Converged!
Now running full trajectory...
Completed!
==============================
1000, 1000, 4
Adaptive temp step = 100
1125, 1125, 4
Adaptive temp step = 100
1125, 1125, 4
Adaptive temp step = 100
1250, 1250, 4
Adaptive temp step = 100
750, 750, 1
Adaptive temp step = 100
=== running MPFit ===
Melting temperature and std error: 835.96612244351911 195.68451118787070
500 1 0 1
750 1 0 1
1000 1 3 4
1125 1 3 4
1250 0 4 4
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 875.00000000000000 K
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 875.00000000000000 K
875, 875, 1
Adaptive temp step = 100
Start running job (temp, id) 875 1000 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 2370.206930
Converged!
Now running full trajectory...
Completed!
==============================
1000, 1000, 4
Adaptive temp step = 100
1125, 1125, 4
Adaptive temp step = 100
1125, 1125, 4
Adaptive temp step = 100
1250, 1250, 4
Adaptive temp step = 100
875, 875, 1
Adaptive temp step = 100
=== running MPFit ===
Melting temperature and std error: 904.13046047312037 146.28466503781678
500 1 0 1
750 1 0 1
875 1 0 1
1000 1 3 4
1125 1 3 4
1250 0 4 4
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
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 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
875, 875, 4
Adaptive temp step = 100
Start running job (temp, id) 875 1100 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 2312.970420
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1200 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 2747.225070
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1300 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 2334.112060
Converged!
Now running full trajectory...
Completed!
==============================
1000, 1000, 4
Adaptive temp step = 100
1000, 1000, 4
Adaptive temp step = 100
1125, 1125, 4
Adaptive temp step = 100
1125, 1125, 4
Adaptive temp step = 100
1250, 1250, 4
Adaptive temp step = 100
875, 875, 4
Adaptive temp step = 100
1000, 1000, 4
Adaptive temp step = 100
=== running MPFit ===
Melting temperature and std error: 918.64148002390164 108.82271833966759
500 1 0 1
750 1 0 1
875 3 1 4
1000 1 3 4
1125 1 3 4
1250 0 4 4
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
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 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
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 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
750, 750, 4
Adaptive temp step = 100
Start running job (temp, id) 750 1100 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 1956.101050
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 750 1200 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 1795.682773
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 750 1300 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 2033.159210
Converged!
Now running full trajectory...
Completed!
==============================
875, 875, 4
Adaptive temp step = 100
875, 875, 4
Adaptive temp step = 100
1000, 1000, 4
Adaptive temp step = 100
1000, 1000, 4
Adaptive temp step = 100
1125, 1125, 4
Adaptive temp step = 100
1125, 1125, 4
Adaptive temp step = 100
1250, 1250, 4
Adaptive temp step = 100
750, 750, 4
Adaptive temp step = 100
875, 875, 4
Adaptive temp step = 100
=== running MPFit ===
Melting temperature and std error: 954.24936469965087 60.853189891699380
500 1 0 1
750 4 0 4
875 3 1 4
1000 1 3 4
1125 1 3 4
1250 0 4 4
1500 0 1 1
2000 0 1 1
current fit
1 954.24936469965087 60.853189891699380
possibilities:
current fit
1 954.17395397965254 60.899104510287195
possibilities:
500.00000000000000 2 0 2
1 954.54505531564337 60.172018877500413
750.00000000000000 8 0 8
1 964.31424913967317 51.988391895089656
750.00000000000000 7 1 8
1 935.63908668429394 68.949619784341266
875.00000000000000 6 2 8
1 958.62337203115646 53.481658897627085
875.00000000000000 5 3 8
1 931.51936588758542 58.671547964419936
1000.0000000000000 2 6 8
1 940.22024989699889 52.873781636961709
1000.0000000000000 4 4 8
1 992.81977890020903 60.318998723381398
1125.0000000000000 2 6 8
1 958.36975101401868 60.433520360186826
1125.0000000000000 1 7 8
1 940.25415004700346 50.541869031825229
1250.0000000000000 0 8 8
1 947.30988509721681 52.597553009640762
1250.0000000000000 1 7 8
1 963.95806698158492 70.114428819011053
1500.0000000000000 0 2 2
1 953.55303495849591 58.661948183217909
1500.0000000000000 0 2 2
1 953.19039379441676 58.384595209838800
2000.0000000000000 0 2 2
1 953.74262040275630 59.675307201516183
625.00000000000000 4 0 4
1 957.43873235202773 56.165729137451201
812.50000000000000 3 1 4
1 945.63735767633887 59.536446055240404
937.50000000000000 2 2 4
1 949.26731451458602 53.982170075027589
1062.5000000000000 1 3 4
1 952.17112370578377 56.131251384983230
1187.5000000000000 0 4 4
1 944.62166696253655 51.422668732817336
1375.0000000000000 0 4 4
1 950.23480292750503 53.940377443173176
1750.0000000000000 0 4 4
1 952.75862824795615 56.699744699412186
=== Find next job to run ===
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 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
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: 8 MD duplicate(s) at 1125.0000000000000 K
750, 750, 4
Adaptive temp step = 100
875, 875, 4
Adaptive temp step = 100
875, 875, 4
Adaptive temp step = 100
1000, 1000, 4
Adaptive temp step = 100
1000, 1000, 4
Adaptive temp step = 100
1125, 1125, 4
Adaptive temp step = 100
1125, 1125, 4
Adaptive temp step = 100
1250, 1250, 4
Adaptive temp step = 100
1125, 1125, 8
Adaptive temp step = 100
Start running job (temp, id) 1125 1400 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 2788.473190
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1500 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 3629.329010
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1600 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 3552.106150
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1700 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 4072.637340
Converged!
Now running full trajectory...
Completed!
==============================
=== running MPFit ===
Melting temperature and std error: 958.51373425094812 60.497944420277669
500 1 0 1
750 4 0 4
875 3 1 4
1000 1 3 4
1125 2 6 8
1250 0 4 4
1500 0 1 1
2000 0 1 1
current fit
1 958.51373425094812 60.497944420277669
possibilities:
current fit
1 958.68048282417578 60.605858686669983
possibilities:
500.00000000000000 2 0 2
1 959.23187907645467 59.570426880164831
750.00000000000000 8 0 8
1 971.40209495637794 50.451279303199797
750.00000000000000 7 1 8
1 936.80964673747405 63.818374873480849
875.00000000000000 6 2 8
1 963.07882560496535 52.296722280052066
875.00000000000000 5 3 8
1 934.80757591073473 58.749102134524186
1000.0000000000000 2 6 8
1 943.55042276465281 55.276681592194201
1000.0000000000000 4 4 8
1 990.34513206516715 55.350431772087880
1125.0000000000000 4 12 16
1 961.45510168133433 59.041097152464317
1125.0000000000000 2 14 16
1 939.18521599607720 49.051826254359888
1250.0000000000000 0 8 8
1 953.75662785302029 53.759980796219651
1250.0000000000000 1 7 8
1 963.04252580421792 66.909147788694185
1500.0000000000000 0 2 2
1 957.91309272451485 58.895789163243606
1500.0000000000000 0 2 2
1 958.08206700907499 58.820297847203854
2000.0000000000000 0 2 2
1 958.68937087587460 59.438172395076059
625.00000000000000 4 0 4
1 963.46412942901225 55.047080262191734
812.50000000000000 3 1 4
1 949.23388329858972 56.712732025407043
937.50000000000000 2 2 4
1 952.04245408635313 54.575024967961468
1062.5000000000000 1 3 4
1 954.83469999621013 56.586563269806419
1187.5000000000000 0 4 4
1 950.51885524491536 53.506483996226265
1375.0000000000000 0 4 4
1 956.40825366729200 55.283969969072956
1750.0000000000000 0 4 4
1 958.36119445814188 56.758678821982613
=== Find next job to run ===
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 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
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: 8 MD duplicate(s) at 750.00000000000000 K
750, 750, 4
Adaptive temp step = 100
875, 875, 4
Adaptive temp step = 100
875, 875, 4
Adaptive temp step = 100
1000, 1000, 4
Adaptive temp step = 100
1000, 1000, 4
Adaptive temp step = 100
1125, 1125, 4
Adaptive temp step = 100
1125, 1125, 4
Adaptive temp step = 100
1250, 1250, 4
Adaptive temp step = 100
750, 750, 8
Adaptive temp step = 100
Start running job (temp, id) 750 1400 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 2408.593330
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 750 1500 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 2560.723370
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 750 1600 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 2166.526156
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 750 1700 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 2026.776620
Converged!
Now running full trajectory...
Completed!
==============================
=== running MPFit ===
Melting temperature and std error: 936.89549636671450 64.286501672996351
500 1 0 1
750 7 1 8
875 3 1 4
1000 1 3 4
1125 2 6 8
1250 0 4 4
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 625.00000000000000 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 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
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 625.00000000000000 K
625, 625, 1
Adaptive temp step = 100
Start running job (temp, id) 625 1000 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 1078.932936
Converged!
Now running full trajectory...
Completed!
==============================
750, 750, 4
Adaptive temp step = 100
875, 875, 4
Adaptive temp step = 100
875, 875, 4
Adaptive temp step = 100
1000, 1000, 4
Adaptive temp step = 100
1000, 1000, 4
Adaptive temp step = 100
1125, 1125, 4
Adaptive temp step = 100
1125, 1125, 4
Adaptive temp step = 100
1250, 1250, 4
Adaptive temp step = 100
625, 625, 1
Adaptive temp step = 100
=== running MPFit ===
Melting temperature and std error: 938.69766658105880 62.199397162457920
500 1 0 1
625 1 0 1
750 7 1 8
875 3 1 4
1000 1 3 4
1125 2 6 8
1250 0 4 4
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
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 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
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 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
625, 625, 4
Adaptive temp step = 100
Start running job (temp, id) 625 1100 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 1343.897086
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 625 1200 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 1299.405691
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 625 1300 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 1491.339135
Converged!
Now running full trajectory...
Completed!
==============================
750, 750, 4
Adaptive temp step = 100
750, 750, 4
Adaptive temp step = 100
875, 875, 4
Adaptive temp step = 100
875, 875, 4
Adaptive temp step = 100
1000, 1000, 4
Adaptive temp step = 100
1000, 1000, 4
Adaptive temp step = 100
1125, 1125, 4
Adaptive temp step = 100
1125, 1125, 4
Adaptive temp step = 100
1250, 1250, 4
Adaptive temp step = 100
625, 625, 4
Adaptive temp step = 100
750, 750, 4
Adaptive temp step = 100
=== running MPFit ===
Melting temperature and std error: 942.02368583495218 58.644625091032196
500 1 0 1
625 4 0 4
750 7 1 8
875 3 1 4
1000 1 3 4
1125 2 6 8
1250 0 4 4
1500 0 1 1
2000 0 1 1
current fit
1 942.02368583495218 58.644625091032196
possibilities:
current fit
1 942.19908542506789 58.582747415643404
possibilities:
500.00000000000000 2 0 2
1 942.16893761456788 58.217414875413269
625.00000000000000 8 0 8
1 945.12741527953790 55.864790694611870
625.00000000000000 7 1 8
1 923.46056059236241 72.791370726900794
750.00000000000000 14 2 16
1 942.48192611528486 55.164366431701545
750.00000000000000 14 2 16
1 942.91230133567649 55.415374866107079
875.00000000000000 6 2 8
1 951.84224690832241 54.523372724998140
875.00000000000000 4 4 8
1 907.16853524897579 53.511678057263950
1000.0000000000000 2 6 8
1 930.15964325816458 52.050830334029442
1000.0000000000000 4 4 8
1 975.79221131116401 60.272929412281520
1125.0000000000000 4 12 16
1 945.32960593187113 53.760057159505166
1125.0000000000000 2 14 16
1 914.45938639433712 45.687457503486542
1250.0000000000000 0 8 8
1 931.57538230419414 51.713701064126667
1250.0000000000000 1 7 8
1 950.97480006854653 60.173678231509591
1500.0000000000000 0 2 2
1 940.58173869316681 57.388677124445110
1500.0000000000000 0 2 2
1 940.61810158535582 56.909525847794718
2000.0000000000000 0 2 2
1 941.75309317591268 57.870575899866850
562.50000000000000 4 0 4
1 943.36656602233370 57.257212595352705
687.50000000000000 3 1 4
1 926.50773247186441 65.383746407924292
812.50000000000000 3 1 4
1 940.34998873065945 55.827219339812082
937.50000000000000 2 2 4
1 941.15831634318204 53.311544943501360
1062.5000000000000 1 3 4
1 938.58520751701280 53.538814069039589
1187.5000000000000 0 4 4
1 928.66275997680157 50.625003225839144
1375.0000000000000 0 4 4
1 934.96220619738017 52.753324683188460
1750.0000000000000 0 4 4
1 938.77728118974778 55.061867150040143
=== 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
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 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
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 1187.5000000000000 K
625, 625, 4
Adaptive temp step = 100
750, 750, 4
Adaptive temp step = 100
750, 750, 4
Adaptive temp step = 100
875, 875, 4
Adaptive temp step = 100
875, 875, 4
Adaptive temp step = 100
1000, 1000, 4
Adaptive temp step = 100
1000, 1000, 4
Adaptive temp step = 100
1125, 1125, 4
Adaptive temp step = 100
1125, 1125, 4
Adaptive temp step = 100
1250, 1250, 4
Adaptive temp step = 100
1187, 1187, 4
Adaptive temp step = 100
Start running job (temp, id) 1187 1000 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 4143.981290
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1187 1100 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 4410.679490
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1187 1200 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 3705.032080
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1187 1300 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 3452.234000
Converged!
Now running full trajectory...
Completed!
==============================
=== running MPFit ===
Melting temperature and std error: 928.81992035690189 50.966831144336943
500 1 0 1
625 4 0 4
750 7 1 8
875 3 1 4
1000 1 3 4
1125 2 6 8
1187 0 4 4
1250 0 4 4
1500 0 1 1
2000 0 1 1
current fit
1 928.81992035690189 50.966831144336943
possibilities:
current fit
1 928.62824991762409 50.938597229481324
possibilities:
500.00000000000000 2 0 2
1 928.83012140114829 50.695682151847613
625.00000000000000 8 0 8
1 931.51140790439968 49.091570668112453
625.00000000000000 7 1 8
1 900.99575584073466 58.110605946939351
750.00000000000000 14 2 16
1 927.21069052951873 46.645092414572687
750.00000000000000 14 2 16
1 927.36931042690037 46.337148645431590
875.00000000000000 6 2 8
1 938.11156371748450 46.022026100580504
875.00000000000000 4 4 8
1 897.03354469338979 46.878349093061743
1000.0000000000000 2 6 8
1 921.22376406085198 46.663516358816999
1000.0000000000000 4 4 8
1 959.63114701271365 49.896912057518406
1125.0000000000000 4 12 16
1 936.07922889258748 49.400564919372663
1125.0000000000000 2 14 16
1 910.59245322226968 43.825689911986657
1187.0000000000000 0 8 8
1 920.81785327527973 47.197066180726878
1187.0000000000000 1 7 8
1 935.32987534069343 51.813057496310421
1250.0000000000000 0 8 8
1 923.18631947974859 47.687447341004187
1250.0000000000000 0 8 8
1 922.95040450011027 47.792062069188191
1500.0000000000000 0 2 2
1 927.99502944515893 50.251546700765886
1500.0000000000000 0 2 2
1 928.02632520764405 50.152481141826932
2000.0000000000000 0 2 2
1 928.82288129264043 50.566196671008214
562.50000000000000 4 0 4
1 930.01461684401875 49.917496648011358
687.50000000000000 3 1 4
1 907.74430730568588 53.155927708693042
812.50000000000000 3 1 4
1 926.18863985885173 47.230355940915928
937.50000000000000 2 2 4
1 929.93165898110703 46.379396126916234
1062.5000000000000 1 3 4
1 928.85897105742663 48.132234373332899
1156.0000000000000 0 4 4
1 919.76132406637089 46.914738698011270
1218.5000000000000 0 4 4
1 922.07882113896551 47.586136123398958
1375.0000000000000 0 4 4
1 925.39237188980951 48.355534511580750
1750.0000000000000 0 4 4
1 927.53005223642026 49.560290723138706
=== 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
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 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
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 1187.0000000000000 K
next job: 8 MD duplicate(s) at 875.00000000000000 K
625, 625, 4
Adaptive temp step = 100
750, 750, 4
Adaptive temp step = 100
750, 750, 4
Adaptive temp step = 100
875, 875, 4
Adaptive temp step = 100
875, 875, 4
Adaptive temp step = 100
1000, 1000, 4
Adaptive temp step = 100
1000, 1000, 4
Adaptive temp step = 100
1125, 1125, 4
Adaptive temp step = 100
1125, 1125, 4
Adaptive temp step = 100
1187, 1187, 4
Adaptive temp step = 100
875, 875, 8
Adaptive temp step = 100
Start running job (temp, id) 875 1400 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 2514.582990
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1500 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 2101.533630
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1600 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 2106.275000
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1700 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 2394.596300
Converged!
Now running full trajectory...
Completed!
==============================
=== running MPFit ===
Melting temperature and std error: 896.85418379775865 46.655053944691460
500 1 0 1
625 4 0 4
750 7 1 8
875 4 4 8
1000 1 3 4
1125 2 6 8
1187 0 4 4
1250 0 4 4
1500 0 1 1
2000 0 1 1
current fit
1 896.85418379775865 46.655053944691460
possibilities:
current fit
1 897.19538784895826 46.871234521883004
possibilities:
500.00000000000000 2 0 2
1 897.20116312891503 46.397062186057326
625.00000000000000 8 0 8
1 900.26455529848249 44.409572654887846
625.00000000000000 7 1 8
1 876.91262700034520 52.482944559592731
750.00000000000000 14 2 16
1 902.51508753314840 41.728003369841169
750.00000000000000 12 4 16
1 871.47282964078101 45.584079220749551
875.00000000000000 8 8 16
1 890.54996946146889 40.480890385430421
875.00000000000000 9 7 16
1 905.23395013613265 40.615190780450405
1000.0000000000000 2 6 8
1 893.98317817404995 44.053007862037937
1000.0000000000000 3 5 8
1 909.31693054448192 46.380807687573714
1125.0000000000000 4 12 16
1 904.55213415974708 47.299598769310897
1125.0000000000000 2 14 16
1 883.19859923473791 40.188550536262852
1187.0000000000000 0 8 8
1 890.89440273416653 43.112399030792886
1187.0000000000000 1 7 8
1 903.07411391011124 48.478568554929460
1250.0000000000000 0 8 8
1 892.31922480288586 43.604788774842625
1250.0000000000000 0 8 8
1 892.62117456810233 43.620717232874249
1500.0000000000000 0 2 2
1 896.52490064154108 46.119599045545741
1500.0000000000000 0 2 2
1 896.19882272427571 46.353701660213858
2000.0000000000000 0 2 2
1 896.81223462519779 46.487730459911447
562.50000000000000 4 0 4
1 898.77760523585926 45.458465990777810
687.50000000000000 3 1 4
1 883.50369200241607 47.906466891799461
812.50000000000000 2 2 4
1 882.49085852289932 44.520702201326358
937.50000000000000 1 3 4
1 886.62751112211618 42.794533389126663
1062.5000000000000 1 3 4
1 898.76784802162513 45.377269271360092
1156.0000000000000 0 4 4
1 889.97448475902002 42.713232426192590
1218.5000000000000 0 4 4
1 891.85277872457414 43.424737194257318
1375.0000000000000 0 4 4
1 894.25179472593697 44.195118956430136
1750.0000000000000 0 4 4
1 896.07589616527673 45.371952361765700
=== 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
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 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
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 1187.0000000000000 K
next job: 4 MD duplicate(s) at 1156.0000000000000 K
625, 625, 4
Adaptive temp step = 100
750, 750, 4
Adaptive temp step = 100
750, 750, 4
Adaptive temp step = 100
875, 875, 4
Adaptive temp step = 100
875, 875, 4
Adaptive temp step = 100
1000, 1000, 4
Adaptive temp step = 100
1000, 1000, 4
Adaptive temp step = 100
1125, 1125, 4
Adaptive temp step = 100
1125, 1125, 4
Adaptive temp step = 100
1187, 1187, 4
Adaptive temp step = 100
1156, 1156, 4
Adaptive temp step = 100
Start running job (temp, id) 1156 1000 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 3615.743690
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1156 1100 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 3359.753800
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1156 1200 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 3438.213080
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1156 1300 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 3535.757680
Converged!
Now running full trajectory...
Completed!
==============================
=== running MPFit ===
Melting temperature and std error: 902.52451869409560 48.062540789712131
500 1 0 1
625 4 0 4
750 7 1 8
875 4 4 8
1000 1 3 4
1125 2 6 8
1156 1 3 4
1187 0 4 4
1250 0 4 4
1500 0 1 1
2000 0 1 1
current fit
1 902.52451869409560 48.062540789712131
possibilities:
current fit
1 902.27180302278907 47.739020961350668
possibilities:
500.00000000000000 2 0 2
1 902.31818156562463 47.711283306562756
625.00000000000000 8 0 8
1 906.85847892682193 45.371386596489067
625.00000000000000 7 1 8
1 880.80441708313344 52.647000242564403
750.00000000000000 14 2 16
1 909.14241620721475 42.189046339606577
750.00000000000000 12 4 16
1 876.65686258113692 46.292037402739354
875.00000000000000 8 8 16
1 895.04103495139952 42.008765724666681
875.00000000000000 9 7 16
1 909.60048589050336 41.536928926850059
1000.0000000000000 2 6 8
1 898.27455615797896 45.490499792239945
1000.0000000000000 3 5 8
1 912.77931210802626 47.208122279354761
1125.0000000000000 4 12 16
1 907.78562346513172 47.806601089657690
1125.0000000000000 4 12 16
1 907.84073267473275 47.836234033775384
1156.0000000000000 2 6 8
1 906.46603012091157 48.390503929928656
1156.0000000000000 1 7 8
1 895.37867859074572 44.449757225384310
1187.0000000000000 0 8 8
1 896.54851882833566 44.559658072558314
1187.0000000000000 1 7 8
1 906.86970354254504 49.373740859306373
1250.0000000000000 0 8 8
1 898.03180185084750 45.250675511946838
1250.0000000000000 0 8 8
1 898.19170494627235 45.154382463079187
1500.0000000000000 0 2 2
1 902.10111242589744 47.299230373329955
1500.0000000000000 0 2 2
1 901.95154881179167 47.270146399697602
2000.0000000000000 0 2 2
1 902.09947028840304 47.597548333874286
562.50000000000000 4 0 4
1 904.56305020921468 46.476892487903669
687.50000000000000 3 1 4
1 888.51785640769992 48.786257819212850
812.50000000000000 2 2 4
1 887.36387668019267 45.927413276619667
937.50000000000000 1 3 4
1 890.84060609102266 44.628144159459339
1062.5000000000000 1 3 4
1 902.83843200403453 46.583923187168345
1140.5000000000000 1 3 4
1 905.95251514120048 48.140098887581068
1171.5000000000000 0 4 4
1 896.00995285408328 44.453078777912168
1218.5000000000000 0 4 4
1 897.49895694986651 44.902325726157180
1375.0000000000000 0 4 4
1 900.08575084461461 45.584645474914176
1750.0000000000000 0 4 4
1 901.55764155919189 46.469348529538827
=== 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
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 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
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 1156.0000000000000 K
next job: 4 MD duplicate(s) at 1156.0000000000000 K
next job: 4 MD duplicate(s) at 1187.0000000000000 K
next job: 8 MD duplicate(s) at 1156.0000000000000 K
625, 625, 4
Adaptive temp step = 100
750, 750, 4
Adaptive temp step = 100
750, 750, 4
Adaptive temp step = 100
875, 875, 4
Adaptive temp step = 100
875, 875, 4
Adaptive temp step = 100
1000, 1000, 4
Adaptive temp step = 100
1000, 1000, 4
Adaptive temp step = 100
1125, 1125, 4
Adaptive temp step = 100
1125, 1125, 4
Adaptive temp step = 100
1156, 1156, 4
Adaptive temp step = 100
1156, 1156, 4
Adaptive temp step = 100
1187, 1187, 4
Adaptive temp step = 100
1156, 1156, 8
Adaptive temp step = 100
Start running job (temp, id) 1156 1400 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 3593.562910
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1156 1500 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 4684.126730
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1156 1600 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 3478.210570
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1156 1700 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 3756.026790
Converged!
Now running full trajectory...
Completed!
==============================
=== running MPFit ===
Melting temperature and std error: 895.37283352799523 44.578458560652564
500 1 0 1
625 4 0 4
750 7 1 8
875 4 4 8
1000 1 3 4
1125 2 6 8
1156 1 7 8
1187 0 4 4
1250 0 4 4
1500 0 1 1
2000 0 1 1
current fit
1 895.37283352799523 44.578458560652564
possibilities:
current fit
1 895.34731819661545 44.359561448100472
possibilities:
MP accuracy achieved. Stopping code...
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 895.3728335279952
STD_LMP = 44.578458560652564
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -1.78589398
PBE_energy_eV_per_atom = -1.79782528
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -1.77167534
PBE_energy_eV_per_atom = -1.78419389
DH_LMP_raw_PBE = 0.01421865 eV/atom
DH_LMP_PBE = 0.01421865 eV/atom
DH_PBE = 0.01363139 eV/atom
Cp_solid_PBE = 2.03793309e-04 eV/atom/K
Cp_liquid_PBE = 2.07346011e-04 eV/atom/K
Cp_avg_PBE = 2.05569660e-04 eV/atom/K
DeltaT_PBE = 0.00 K
DH_raw_PBE = 0.01363139 eV/atom
MT_PBE = 858.39258719 K
Ba2 1.0 2.5169042299999989 -3.5917737299999999 0.0000000000000000 2.5169042299999989 3.5917737299999999 0.0000000000000000 0.0000000000000000 0.0000000000000000 7.1900451800000003 Ba 2 direct 0.2532260300000000 0.2532260300000000 0.2500000000000000 Ba 0.7467739700000000 0.7467739700000000 0.7500000000000000 Ba
No output files have been received yet.