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:
-2.8738322500000000 -4.9776141100000002 9.2610945400000002
3.7439999999833162E-005 -9.9552498800000002 -4.6305472700000001
11.495403880000000 -4.3319999999999999E-005 4.6305472700000001
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.900 10.979 12.393 99.066 85.819 86.805
In UNIT-cell, number of atoms: 6 2 total: 8
Inverse Matrix is:
-3.1633333616747777E-002 1.5816288268138249E-002 7.9082955501633800E-002
-3.6527214522150631E-002 -8.2185905515410884E-002 -9.1314764711096282E-003
7.8529889111004308E-002 -3.9264944555502154E-002 1.9632472277751077E-002
In SUPER-cell, number of atoms: 66 22 total: 88
POSCAR_STRCT atoms = 88
Accepted radius = 11 with 88 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/4adee0d4-c6b8-4335-a149-3b21442a1007/Ti6Al2/Dir_lammps
['Ti', 'Al']
elements: ['Ti', 'Al']
counts: [66, 22]
solid atom IDs: 1:88
liquid atom IDs: 89:176
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 = -283.830634
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 16578.538000
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -16053.811100
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -315.340966
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0050000000000001
==============================
Iteration 1
Current scale = 1.0050000000000001
Pressure = 36510.448700
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = 5547.617538
New scale = 1.0250000000000001
==============================
Iteration 3
Current scale = 1.0250000000000001
Pressure = -20864.617200
Step reduced to 0.005
New scale = 1.0200000000000002
==============================
Iteration 4
Current scale = 1.0200000000000002
Pressure = -5509.620680
New scale = 1.0150000000000003
==============================
Iteration 5
Current scale = 1.0150000000000003
Pressure = 5547.617305
Step reduced to 0.0025
New scale = 1.0175000000000003
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0175000000000003
==============================
Iteration 1
Current scale = 1.0175000000000003
Pressure = 22598.855800
New scale = 1.0275000000000003
==============================
Iteration 2
Current scale = 1.0275000000000003
Pressure = -3066.626076
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/4adee0d4-c6b8-4335-a149-3b21442a1007/Ti6Al2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4adee0d4-c6b8-4335-a149-3b21442a1007/Ti6Al2/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 = 6628.59 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6625.1190451023749
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: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = 27317.922000
New scale = 1.0375000000000003
==============================
Iteration 2
Current scale = 1.0375000000000003
Pressure = 7895.991150
New scale = 1.0475000000000003
==============================
Iteration 3
Current scale = 1.0475000000000003
Pressure = -11076.327270
Step reduced to 0.005
New scale = 1.0425000000000004
==============================
Iteration 4
Current scale = 1.0425000000000004
Pressure = -2474.425667
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/4adee0d4-c6b8-4335-a149-3b21442a1007/Ti6Al2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4adee0d4-c6b8-4335-a149-3b21442a1007/Ti6Al2/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 = 10803.06 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10832.835689643573
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: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = 11262.192040
New scale = 1.0375000000000003
==============================
Iteration 2
Current scale = 1.0375000000000003
Pressure = -9720.149590
Step reduced to 0.005
New scale = 1.0325000000000004
==============================
Iteration 3
Current scale = 1.0325000000000004
Pressure = 106.562370
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/4adee0d4-c6b8-4335-a149-3b21442a1007/Ti6Al2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4adee0d4-c6b8-4335-a149-3b21442a1007/Ti6Al2/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 4
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
2400 | 0 | 1 | 1
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2049.89 K
Uncertainty = 10846.98 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2049.8939384000000 10871.070729179250
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 0 1 1
2800 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
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = -726.410928
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = -106.180305
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = -2422.687920
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 4
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1100 ...
Using scale from current temperature folder: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = 1295.389922
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = 1552.802036
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = -1251.630156
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/4adee0d4-c6b8-4335-a149-3b21442a1007/Ti6Al2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4adee0d4-c6b8-4335-a149-3b21442a1007/Ti6Al2/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 2 | 2 | 4
2400 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2000.93 K
Uncertainty = 578.81 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2000.9270960319998 581.28139760360807
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 2 2 4
2400 0 4 4
2800 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1750.0000000000000 K
next job: 1 MD duplicate(s) at 2200.0000000000000 K
next job: 1 MD duplicate(s) at 1750.0000000000000 K
1750, 1750, 1
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1000 ...
Using closest available scale or default: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = -8350.628470
Step reduced to 0.005
New scale = 1.0225000000000004
==============================
Iteration 2
Current scale = 1.0225000000000004
Pressure = 3156.314408
Converged!
Now running full trajectory...
Completed!
==============================
2200, 2200, 1
Adaptive temp step = 100
2200
Start running job (temp, id) 2200 1000 ...
Using closest available scale or default: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = -6278.357119
Step reduced to 0.005
New scale = 1.0275000000000005
==============================
Iteration 2
Current scale = 1.0275000000000005
Pressure = 4825.325970
Converged!
Now running full trajectory...
Completed!
==============================
1750, 1750, 1
Adaptive temp step = 100
1750
Wrote /projects/bhin/hqj/sluschi_auto/4adee0d4-c6b8-4335-a149-3b21442a1007/Ti6Al2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4adee0d4-c6b8-4335-a149-3b21442a1007/Ti6Al2/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 8
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 1 | 0 | 1
2000 | 2 | 2 | 4
2200 | 0 | 1 | 1
2400 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1959.04 K
Uncertainty = 150.40 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1959.3901366329937 151.55540912180729
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
2000 2 2 4
2200 0 1 1
2400 0 4 4
2800 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 1 MD duplicate(s) at 1875.0000000000000 K
1875, 1875, 1
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1000 ...
Using closest available scale or default: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = -1627.199425
Converged!
Now running full trajectory...
Completed!
==============================
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
Start running job (temp, id) 2200 1100 ...
Using scale from current temperature folder: 1.0275000000000005
==============================
Iteration 1
Current scale = 1.0275000000000005
Pressure = 5339.656690
New scale = 1.0375000000000005
==============================
Iteration 2
Current scale = 1.0375000000000005
Pressure = -14641.501190
Step reduced to 0.005
New scale = 1.0325000000000006
==============================
Iteration 3
Current scale = 1.0325000000000006
Pressure = -5212.146978
New scale = 1.0275000000000007
==============================
Iteration 4
Current scale = 1.0275000000000007
Pressure = 5350.089920
Step reduced to 0.0025
New scale = 1.0300000000000007
==============================
Iteration 5
Current scale = 1.0300000000000007
Pressure = 1063.598310
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1200 ...
Using scale from current temperature folder: 1.0300000000000007
==============================
Iteration 1
Current scale = 1.0300000000000007
Pressure = -2617.998856
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1300 ...
Using scale from current temperature folder: 1.0300000000000007
==============================
Iteration 1
Current scale = 1.0300000000000007
Pressure = -4383.823741
Converged!
Now running full trajectory...
Completed!
==============================
1875, 1875, 1
Adaptive temp step = 100
1875
Wrote /projects/bhin/hqj/sluschi_auto/4adee0d4-c6b8-4335-a149-3b21442a1007/Ti6Al2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4adee0d4-c6b8-4335-a149-3b21442a1007/Ti6Al2/Dir_lammps/summary.out
Collected 18 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 10
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 1 | 0 | 1
1875 | 1 | 0 | 1
2000 | 2 | 2 | 4
2200 | 1 | 3 | 4
2400 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1998.14 K
Uncertainty = 151.24 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1998.6874530531541 151.26623054848548
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 1 0 1
2000 2 2 4
2200 1 3 4
2400 0 4 4
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
1875, 1875, 4
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1100 ...
Using scale from current temperature folder: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = -4680.916521
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1200 ...
Using scale from current temperature folder: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = -3029.718581
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1300 ...
Using scale from current temperature folder: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = -5205.890820
Step reduced to 0.005
New scale = 1.0225000000000004
==============================
Iteration 2
Current scale = 1.0225000000000004
Pressure = 7466.487060
Step reduced to 0.0025
New scale = 1.0250000000000004
==============================
Iteration 3
Current scale = 1.0250000000000004
Pressure = 573.391993
Converged!
Now running full trajectory...
Completed!
==============================
2000, 2000, 4
Adaptive temp step = 100
2000
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
2200, 2200, 4
Adaptive temp step = 100
2200
2400, 2400, 4
Adaptive temp step = 100
2400
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
Wrote /projects/bhin/hqj/sluschi_auto/4adee0d4-c6b8-4335-a149-3b21442a1007/Ti6Al2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4adee0d4-c6b8-4335-a149-3b21442a1007/Ti6Al2/Dir_lammps/summary.out
Collected 21 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 10
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 1 | 0 | 1
1875 | 4 | 0 | 4
2000 | 2 | 2 | 4
2200 | 1 | 3 | 4
2400 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2058.21 K
Uncertainty = 80.79 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2057.3268872562717 80.391526281664454
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 4 0 4
2000 2 2 4
2200 1 3 4
2400 0 4 4
2800 0 1 1
current fit
1 2057.3268872562717 80.391526281664454
possibilities:
current fit
1 2057.1840802189854 80.287154404210696
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 -7.005692 0.127250 990.072875 17.111129 -393.196881 0.00000056 up 5.450e-09
1500/1 -6.886769 0.189204 1472.106380 17.391220 6602.166497 -0.00000032 down 1.020e-07
1750/1 -6.845906 0.225150 1751.788820 17.493511 10510.668095 -0.00000352 down 3.530e-07
1875/1 -6.818007 0.241158 1876.336770 17.597377 10877.449975 -0.00000863 down 6.620e-07
1875/2 -6.824743 0.238527 1855.873455 17.544300 12795.385940 -0.00000418 down 2.110e-07
1875/3 -6.819642 0.242680 1888.184945 17.567382 11737.834825 -0.00000619 down 1.570e-07
1875/4 -6.813611 0.241626 1879.983895 17.665405 6222.385885 -0.00000786 down 2.010e-07
2000/1 -6.782361 0.253384 1971.464495 17.777334 7321.652270 -0.00000475 down 3.650e-07
2000/2 -6.602987 0.255764 1989.982920 18.642462 -3470.533860 0.00000347 up 6.620e-05
2000/3 -6.598580 0.258438 2010.792075 18.649992 -3641.225517 0.00000270 up 6.240e-05
2000/4 -6.750995 0.256668 1997.012945 18.291646 -14458.922075 -0.00001975 down 1.380e-07
2200/1 -6.558198 0.282446 2197.582485 18.935608 -7293.344990 0.00000422 up 7.400e-05
2200/2 -6.739761 0.281934 2193.597100 18.059665 2406.982767 -0.00000843 down 3.570e-07
2200/3 -6.558355 0.283403 2205.030600 18.880694 -4896.483250 0.00000343 up 7.720e-05
2200/4 -6.551336 0.279591 2175.373045 18.862452 -3686.775156 0.00000498 up 5.640e-05
2400/1 -6.516170 0.307877 2395.449975 19.083730 -4544.716709 0.00000394 up 9.460e-05
2400/2 -6.508698 0.310085 2412.630740 19.157369 -6161.083783 0.00000396 up 9.540e-05
2400/3 -6.514745 0.308821 2402.796610 19.121914 -6097.709786 0.00000348 up 4.960e-05
2400/4 -6.516297 0.307527 2392.726750 19.118816 -6759.081750 0.00000591 up 1.420e-04
2800/1 -6.437239 0.356695 2775.281065 19.419051 -980.238363 0.00000388 up 1.530e-04
500/1 -7.076455 0.064966 505.469701 16.850669 -21.123057 -0.00000011 down 4.220e-09
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/4adee0d4-c6b8-4335-a149-3b21442a1007/Ti6Al2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4adee0d4-c6b8-4335-a149-3b21442a1007/Ti6Al2/Dir_lammps/summary.out
Collected 21 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 10
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 1 | 0 | 1
1875 | 4 | 0 | 4
2000 | 2 | 2 | 4
2200 | 1 | 3 | 4
2400 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2057.68 K
Uncertainty = 80.42 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/4adee0d4-c6b8-4335-a149-3b21442a1007/Ti6Al2/Dir_lammps/cost_table.out
Collected 62 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 21
Total log files (incl. subruns) = 62
Total wall time = 33:11:28
Total seconds = 119488
Total GPU hours = 33.19
====================================
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 2057.678326127483
STD_LMP = 80.41723669957241
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -6.79438823
PBE_energy_eV_per_atom = -6.77436950
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -6.57914284
PBE_energy_eV_per_atom = -6.57302571
DH_LMP_raw_PBE = 0.21524539 eV/atom
DH_LMP_PBE = 0.18288561 eV/atom
DH_PBE = 0.16898401 eV/atom
Cp_solid_PBE = 2.07123276e-04 eV/atom/K
Cp_liquid_PBE = 1.90277496e-04 eV/atom/K
Cp_avg_PBE = 1.98700386e-04 eV/atom/K
DeltaT_PBE = 162.86 K
DH_raw_PBE = 0.20134379 eV/atom
MT_PBE = 1901.26894861 K
Ti6 Al2 1.0 5.7477019399999998 -0.0000216600000000 0.0000000000000000 -2.8738696899999998 4.9776357700000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 4.6305472700000001 Ti Al 6 2 direct 0.8299056700000000 0.6597932600000000 0.2500000000000000 Ti 0.1701080900000000 0.8298959800000000 0.7500000000000000 Ti 0.6597917800000000 0.8299052800000000 0.7500000000000000 Ti 0.3402056500000000 0.1700936300000000 0.2500000000000000 Ti 0.8298946800000000 0.1701053100000000 0.2500000000000000 Ti 0.1700967200000000 0.3402072900000000 0.7500000000000000 Ti 0.3333346000000000 0.6666587000000000 0.2500000000000000 Al 0.6666628200000000 0.3333395400000000 0.7500000000000000 Al
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