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:
-6.4658740000000003 6.7195320000000009 6.4008880000000010
-9.0522210000000012 -2.2398440000000002 -6.4008870000000044
-2.5863470000000008 -8.9593760000000007 6.4008909999999934
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.311 11.311 11.311 88.877 91.124 88.877
In UNIT-cell, number of atoms: 1 total: 1
Inverse Matrix is:
-4.9569919158793913E-002 -6.9397902930300667E-002 -1.9827963636520268E-002
5.1514577192745083E-002 -1.7171552661051852E-002 -6.8686094978973794E-002
5.2076102349538349E-002 -5.2076102349538349E-002 5.2076102349538349E-002
In SUPER-cell, number of atoms: 91 total: 91
POSCAR_STRCT atoms = 91
Accepted radius = 11 with 91 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/db74e186-35a9-41ca-b408-5d886716c3a7/Mo/Dir_lammps
['Mo']
elements: ['Mo']
counts: [91]
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 = -10914.207100
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 19200.164790
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = 3952.175878
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.9974999999999999
==============================
Iteration 1
Current scale = 0.9974999999999999
Pressure = 27514.097600
New scale = 1.0074999999999998
==============================
Iteration 2
Current scale = 1.0074999999999998
Pressure = -34883.266500
Step reduced to 0.005
New scale = 1.0025
==============================
Iteration 3
Current scale = 1.0025
Pressure = -5052.265080
New scale = 0.9974999999999999
==============================
Iteration 4
Current scale = 0.9974999999999999
Pressure = 27514.099800
Step reduced to 0.0025
New scale = 0.9999999999999999
==============================
Iteration 5
Current scale = 0.9999999999999999
Pressure = 11068.437953
New scale = 1.0025
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0025
==============================
Iteration 1
Current scale = 1.0025
Pressure = 54468.133500
New scale = 1.0125
==============================
Iteration 2
Current scale = 1.0125
Pressure = -6368.986511
Step reduced to 0.005
New scale = 1.0075
==============================
Iteration 3
Current scale = 1.0075
Pressure = 20883.456480
Step reduced to 0.0025
New scale = 1.01
==============================
Iteration 4
Current scale = 1.01
Pressure = 8789.491120
New scale = 1.0125
==============================
Iteration 5
Current scale = 1.0125
Pressure = -6369.368390
Step reduced to 0.00125
New scale = 1.01125
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.01125
==============================
Iteration 1
Current scale = 1.01125
Pressure = 18498.931510
New scale = 1.02125
==============================
Iteration 2
Current scale = 1.02125
Pressure = -35439.313600
Step reduced to 0.005
New scale = 1.01625
==============================
Iteration 3
Current scale = 1.01625
Pressure = -9958.687110
New scale = 1.0112500000000002
==============================
Iteration 4
Current scale = 1.0112500000000002
Pressure = 18190.513509
Step reduced to 0.0025
New scale = 1.0137500000000002
==============================
Iteration 5
Current scale = 1.0137500000000002
Pressure = 5752.939168
New scale = 1.01625
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/db74e186-35a9-41ca-b408-5d886716c3a7/Mo/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/db74e186-35a9-41ca-b408-5d886716c3a7/Mo/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 = 6618.76 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6630.7834810834420
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: 1.01625
==============================
Iteration 1
Current scale = 1.01625
Pressure = 48455.053350
New scale = 1.02625
==============================
Iteration 2
Current scale = 1.02625
Pressure = -1508.106790
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/db74e186-35a9-41ca-b408-5d886716c3a7/Mo/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/db74e186-35a9-41ca-b408-5d886716c3a7/Mo/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 0
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2859.99 K
Uncertainty = 9766.72 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9706.4537814464366
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3600.0 K
3600, 3600, 1
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1000 ...
Using closest available scale or default: 1.02625
==============================
Iteration 1
Current scale = 1.02625
Pressure = 43428.737700
New scale = 1.0362500000000001
==============================
Iteration 2
Current scale = 1.0362500000000001
Pressure = 939.032920
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/db74e186-35a9-41ca-b408-5d886716c3a7/Mo/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/db74e186-35a9-41ca-b408-5d886716c3a7/Mo/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
2800 | 1 | 0 | 1
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2891.45 K
Uncertainty = 14277.96 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14296.690601692453
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3200.0000000000000 K
3200, 3200, 1
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1000 ...
Using closest available scale or default: 1.0362500000000001
==============================
Iteration 1
Current scale = 1.0362500000000001
Pressure = -13313.409977
Step reduced to 0.005
New scale = 1.0312500000000002
==============================
Iteration 2
Current scale = 1.0312500000000002
Pressure = 7192.440490
Step reduced to 0.0025
New scale = 1.0337500000000002
==============================
Iteration 3
Current scale = 1.0337500000000002
Pressure = -4930.468703
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/db74e186-35a9-41ca-b408-5d886716c3a7/Mo/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/db74e186-35a9-41ca-b408-5d886716c3a7/Mo/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 2
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3200 | 0 | 1 | 1
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2889.21 K
Uncertainty = 14406.34 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2889.2136659999996 14408.664672767109
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 0 1 1
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.02625
==============================
Iteration 1
Current scale = 1.02625
Pressure = 11467.367810
New scale = 1.0362500000000001
==============================
Iteration 2
Current scale = 1.0362500000000001
Pressure = -28944.935940
Step reduced to 0.005
New scale = 1.0312500000000002
==============================
Iteration 3
Current scale = 1.0312500000000002
Pressure = -8073.740200
New scale = 1.0262500000000003
==============================
Iteration 4
Current scale = 1.0262500000000003
Pressure = 11906.353100
Step reduced to 0.0025
New scale = 1.0287500000000003
==============================
Iteration 5
Current scale = 1.0287500000000003
Pressure = 1079.087481
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0287500000000003
==============================
Iteration 1
Current scale = 1.0287500000000003
Pressure = 4256.741131
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0287500000000003
==============================
Iteration 1
Current scale = 1.0287500000000003
Pressure = -1057.151860
Converged!
Now running full trajectory...
Completed!
==============================
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.0337500000000002
==============================
Iteration 1
Current scale = 1.0337500000000002
Pressure = -12989.675330
Step reduced to 0.005
New scale = 1.0287500000000003
==============================
Iteration 2
Current scale = 1.0287500000000003
Pressure = 13285.464290
Step reduced to 0.0025
New scale = 1.0312500000000002
==============================
Iteration 3
Current scale = 1.0312500000000002
Pressure = -2420.796726
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0312500000000002
==============================
Iteration 1
Current scale = 1.0312500000000002
Pressure = 7471.994510
New scale = 1.0412500000000002
==============================
Iteration 2
Current scale = 1.0412500000000002
Pressure = -31740.952290
Step reduced to 0.005
New scale = 1.0362500000000003
==============================
Iteration 3
Current scale = 1.0362500000000003
Pressure = -6987.974250
New scale = 1.0312500000000004
==============================
Iteration 4
Current scale = 1.0312500000000004
Pressure = 8844.394760
Step reduced to 0.0025
New scale = 1.0337500000000004
==============================
Iteration 5
Current scale = 1.0337500000000004
Pressure = 2048.045392
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0337500000000004
==============================
Iteration 1
Current scale = 1.0337500000000004
Pressure = -5463.412090
Step reduced to 0.005
New scale = 1.0287500000000005
==============================
Iteration 2
Current scale = 1.0287500000000005
Pressure = 13543.162620
Step reduced to 0.0025
New scale = 1.0312500000000004
==============================
Iteration 3
Current scale = 1.0312500000000004
Pressure = 4742.451210
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/db74e186-35a9-41ca-b408-5d886716c3a7/Mo/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/db74e186-35a9-41ca-b408-5d886716c3a7/Mo/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 6
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 | 3 | 1 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2874.58 K
Uncertainty = 311.62 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2872.9260276513060 305.58267944920351
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 3 1 4
3200 0 4 4
3600 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
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: 1.01625
==============================
Iteration 1
Current scale = 1.01625
Pressure = 19380.392860
New scale = 1.02625
==============================
Iteration 2
Current scale = 1.02625
Pressure = -31676.082700
Step reduced to 0.005
New scale = 1.0212500000000002
==============================
Iteration 3
Current scale = 1.0212500000000002
Pressure = -4918.615688
Converged!
Now running full trajectory...
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
2400, 2400, 1
Adaptive temp step = 100
2400
Wrote /projects/bhin/hqj/sluschi_auto/db74e186-35a9-41ca-b408-5d886716c3a7/Mo/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/db74e186-35a9-41ca-b408-5d886716c3a7/Mo/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 6
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 | 3 | 1 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2872.34 K
Uncertainty = 183.50 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2873.6565905043381 185.40085465257860
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 1 0 1
2800 3 1 4
3200 0 4 4
3600 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
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 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: 1.0212500000000002
==============================
Iteration 1
Current scale = 1.0212500000000002
Pressure = -481.340360
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0212500000000002
==============================
Iteration 1
Current scale = 1.0212500000000002
Pressure = 7750.799790
New scale = 1.0312500000000002
==============================
Iteration 2
Current scale = 1.0312500000000002
Pressure = -36444.330800
Step reduced to 0.005
New scale = 1.0262500000000003
==============================
Iteration 3
Current scale = 1.0262500000000003
Pressure = -15594.395880
New scale = 1.0212500000000004
==============================
Iteration 4
Current scale = 1.0212500000000004
Pressure = 8774.348730
Step reduced to 0.0025
New scale = 1.0237500000000004
==============================
Iteration 5
Current scale = 1.0237500000000004
Pressure = -4159.321820
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0237500000000004
==============================
Iteration 1
Current scale = 1.0237500000000004
Pressure = -7511.560150
Step reduced to 0.005
New scale = 1.0187500000000005
==============================
Iteration 2
Current scale = 1.0187500000000005
Pressure = 19479.740600
Step reduced to 0.0025
New scale = 1.0212500000000004
==============================
Iteration 3
Current scale = 1.0212500000000004
Pressure = 5483.868058
New scale = 1.0237500000000004
==============================
Iteration 4
Current scale = 1.0237500000000004
Pressure = -4731.672637
Converged!
Now running full trajectory...
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
Wrote /projects/bhin/hqj/sluschi_auto/db74e186-35a9-41ca-b408-5d886716c3a7/Mo/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/db74e186-35a9-41ca-b408-5d886716c3a7/Mo/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 6
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 | 4 | 0 | 4
2800 | 3 | 1 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2879.05 K
Uncertainty = 115.64 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2879.8679570086188 115.69473117960300
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 3 1 4
3200 0 4 4
3600 0 1 1
current fit
1 2879.8679570086188 115.69473117960300
possibilities:
current fit
0 2879.8679570086188 115.69473117960300
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 -10.706236 0.123388 959.847005 16.138151 1930.677899 0.00000151 up 1.600e-08
1500/1 -10.626655 0.190037 1478.309710 16.477141 -17958.557650 0.00000397 up 4.310e-08
2000/1 -10.551848 0.259649 2019.831885 16.594970 -8234.579922 0.00000058 up 7.470e-08
2400/1 -10.482789 0.309901 2410.746885 16.551153 21228.183365 -0.00000963 down 4.690e-08
2400/2 -10.487767 0.307733 2393.879490 16.614008 14695.713197 -0.00000431 down 7.400e-08
2400/3 -10.488694 0.307743 2393.958395 16.489141 29273.947250 -0.00001450 down 7.930e-08
2400/4 -10.474680 0.302728 2354.946510 16.626773 13897.928531 -0.00000259 down 1.590e-07
2800/1 -10.370466 0.360158 2801.697075 16.937009 8558.124465 -0.00002565 down 8.420e-08
2800/2 -10.397016 0.360386 2803.470360 16.769839 22144.718450 -0.00001577 down 1.920e-08
2800/3 -10.363472 0.361670 2813.456395 16.965086 7473.623859 -0.00003304 down 2.450e-07
2800/4 -9.990898 0.364279 2833.755445 18.175033 -15666.198625 0.00001063 up 4.360e-05
3200/1 -9.888456 0.409046 3181.999025 18.591761 -14607.255385 0.00000996 up 7.880e-05
3200/2 -9.899071 0.408978 3181.470980 18.613367 -21859.368910 0.00001209 up 6.790e-05
3200/3 -9.908003 0.415003 3228.343460 18.557159 -19414.791315 0.00001189 up 6.210e-05
3200/4 -9.894298 0.413125 3213.730715 18.618568 -21006.226320 0.00001419 up 8.380e-05
3600/1 -9.812662 0.459011 3570.683495 19.014822 -24388.128300 0.00001200 up 7.710e-05
500/1 -10.782834 0.066123 514.374378 15.963287 1543.084027 -0.00000028 down 2.800e-09
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/db74e186-35a9-41ca-b408-5d886716c3a7/Mo/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/db74e186-35a9-41ca-b408-5d886716c3a7/Mo/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 6
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 | 4 | 0 | 4
2800 | 3 | 1 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2879.55 K
Uncertainty = 115.33 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/db74e186-35a9-41ca-b408-5d886716c3a7/Mo/Dir_lammps/cost_table.out
Collected 73 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 17
Total log files (incl. subruns) = 73
Total wall time = 10:30:28
Total seconds = 37828
Total GPU hours = 10.51
====================================
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 2879.5480883511436
STD_LMP = 115.33121285544661
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -10.43557637
PBE_energy_eV_per_atom = -10.58008230
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -9.90843462
PBE_energy_eV_per_atom = -10.10300756
DH_LMP_raw_PBE = 0.52714176 eV/atom
DH_LMP_PBE = 0.41541221 eV/atom
DH_PBE = 0.36534519 eV/atom
Cp_solid_PBE = 1.72877535e-04 eV/atom/K
Cp_liquid_PBE = 2.34469780e-04 eV/atom/K
Cp_avg_PBE = 2.03673658e-04 eV/atom/K
DeltaT_PBE = 548.57 K
DH_raw_PBE = 0.47707474 eV/atom
MT_PBE = 2532.49428912 K
Mo1 1.0 2.5863490000000002 0.0000000000000000 -0.9144129999999990 -1.2931750000000000 2.2398440000000002 -0.9144129999999990 0.0000000000000000 0.0000000000000000 2.7432379999999998 Mo 1 direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 Mo
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