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:
-2.1387339999999995 -6.5248230000000005 8.8321559999999995
-4.3664310000000004 8.8681479999999997 4.5258560000000001
-10.838013000000000 -2.2099760000000002 -4.4678780000000007
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.187 10.872 11.929 86.683 90.799 94.032
In UNIT-cell, number of atoms: 4 4 total: 8
Inverse Matrix is:
-2.0500890108437208E-002 -3.3686896177305012E-002 -7.4650449444234435E-002
-4.7452777072599941E-002 7.2867057670258639E-002 -1.9992604896360171E-002
7.3202180536400055E-002 4.5673711336208032E-002 -3.2846528367405273E-002
In SUPER-cell, number of atoms: 68 68 total: 136
POSCAR_STRCT atoms = 136
Accepted radius = 11 with 136 atoms
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/data/qhong7/qhong7/sluschi_auto/d3366462-8526-4853-85ec-1d2a8bbdebfa/Fe4O4/Dir_lammps
['Fe', 'O']
elements: ['Fe', 'O']
counts: [68, 68]
solid atom IDs: 1:136
liquid atom IDs: 137:272
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 = -4200.334580
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 = 46092.553400
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 1823.631382
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 84497.870600
New scale = 1.02
==============================
Iteration 2
Current scale = 1.02
Pressure = 53022.189300
New scale = 1.03
==============================
Iteration 3
Current scale = 1.03
Pressure = 31013.333010
New scale = 1.04
==============================
Iteration 4
Current scale = 1.04
Pressure = 5191.209360
New scale = 1.05
==============================
Iteration 5
Current scale = 1.05
Pressure = -7792.116115
Step reduced to 0.005
New scale = 1.0450000000000002
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0450000000000002
==============================
Iteration 1
Current scale = 1.0450000000000002
Pressure = 20304.279300
New scale = 1.0550000000000002
==============================
Iteration 2
Current scale = 1.0550000000000002
Pressure = 11942.081680
New scale = 1.0650000000000002
==============================
Iteration 3
Current scale = 1.0650000000000002
Pressure = -529.250620
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/d3366462-8526-4853-85ec-1d2a8bbdebfa/Fe4O4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/d3366462-8526-4853-85ec-1d2a8bbdebfa/Fe4O4/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 1
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1514.74 K
Uncertainty = 7255.68 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1514.7393730000001 7261.7104595720348
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 0 1 1
=== Find next job to run ===
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: 1.0650000000000002
==============================
Iteration 1
Current scale = 1.0650000000000002
Pressure = -4391.370602
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/d3366462-8526-4853-85ec-1d2a8bbdebfa/Fe4O4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/d3366462-8526-4853-85ec-1d2a8bbdebfa/Fe4O4/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 2
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1539.20 K
Uncertainty = 7286.30 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1539.1992590000000 7287.4953332927180
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1625.0000000000000 K
1625, 1625, 1
Adaptive temp step = 100
1625
Start running job (temp, id) 1625 1000 ...
Using closest available scale or default: 1.0450000000000002
==============================
Iteration 1
Current scale = 1.0450000000000002
Pressure = 3493.530650
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/d3366462-8526-4853-85ec-1d2a8bbdebfa/Fe4O4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/d3366462-8526-4853-85ec-1d2a8bbdebfa/Fe4O4/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
1625 | 1 | 0 | 1
1750 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1655.45 K
Uncertainty = 7024.28 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1655.4482070000001 7031.1213567132154
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 1 0 1
1750 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
1625, 1625, 4
Adaptive temp step = 100
1625
Start running job (temp, id) 1625 1100 ...
Using scale from current temperature folder: 1.0450000000000002
==============================
Iteration 1
Current scale = 1.0450000000000002
Pressure = -2967.943870
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1625 1200 ...
Using scale from current temperature folder: 1.0450000000000002
==============================
Iteration 1
Current scale = 1.0450000000000002
Pressure = 3269.891400
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1625 1300 ...
Using scale from current temperature folder: 1.0450000000000002
==============================
Iteration 1
Current scale = 1.0450000000000002
Pressure = 4136.811138
Converged!
Now running full trajectory...
Completed!
==============================
1750, 1750, 4
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1100 ...
Using scale from current temperature folder: 1.0650000000000002
==============================
Iteration 1
Current scale = 1.0650000000000002
Pressure = -19425.065900
Step reduced to 0.005
New scale = 1.0600000000000003
==============================
Iteration 2
Current scale = 1.0600000000000003
Pressure = -1788.341530
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1200 ...
Using scale from current temperature folder: 1.0600000000000003
==============================
Iteration 1
Current scale = 1.0600000000000003
Pressure = -5101.883576
Step reduced to 0.005
New scale = 1.0550000000000004
==============================
Iteration 2
Current scale = 1.0550000000000004
Pressure = 3565.273210
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1300 ...
Using scale from current temperature folder: 1.0550000000000004
==============================
Iteration 1
Current scale = 1.0550000000000004
Pressure = 1152.203962
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/d3366462-8526-4853-85ec-1d2a8bbdebfa/Fe4O4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/d3366462-8526-4853-85ec-1d2a8bbdebfa/Fe4O4/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 3
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1625 | 3 | 1 | 4
1750 | 3 | 1 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1805.33 K
Uncertainty = 6577.06 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1805.3307520000001 6549.4644013999850
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 3 1 4
1750 3 1 4
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 1 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
1500, 1500, 4
Adaptive temp step = 100
1500
Start running job (temp, id) 1500 1100 ...
Using scale from current temperature folder: 1.0450000000000002
==============================
Iteration 1
Current scale = 1.0450000000000002
Pressure = 538.869460
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1200 ...
Using scale from current temperature folder: 1.0450000000000002
==============================
Iteration 1
Current scale = 1.0450000000000002
Pressure = -7571.766350
Step reduced to 0.005
New scale = 1.0400000000000003
==============================
Iteration 2
Current scale = 1.0400000000000003
Pressure = 7955.070600
Step reduced to 0.0025
New scale = 1.0425000000000002
==============================
Iteration 3
Current scale = 1.0425000000000002
Pressure = -654.857240
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1300 ...
Using scale from current temperature folder: 1.0425000000000002
==============================
Iteration 1
Current scale = 1.0425000000000002
Pressure = -1460.024300
Converged!
Now running full trajectory...
Completed!
==============================
1625, 1625, 4
Adaptive temp step = 100
1625
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 1
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1000 ...
Using closest available scale or default: 1.0650000000000002
==============================
Iteration 1
Current scale = 1.0650000000000002
Pressure = -8649.458976
Step reduced to 0.005
New scale = 1.0600000000000003
==============================
Iteration 2
Current scale = 1.0600000000000003
Pressure = -1239.532090
Converged!
Now running full trajectory...
Completed!
==============================
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
Wrote /data/qhong7/qhong7/sluschi_auto/d3366462-8526-4853-85ec-1d2a8bbdebfa/Fe4O4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/d3366462-8526-4853-85ec-1d2a8bbdebfa/Fe4O4/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 4 | 0 | 4
1625 | 3 | 1 | 4
1750 | 3 | 1 | 4
1875 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1779.63 K
Uncertainty = 6064.19 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1779.6316182295000 6042.8292712585317
500 1 0 1
1000 1 0 1
1500 4 0 4
1625 3 1 4
1750 3 1 4
1875 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1100 ...
Using scale from current temperature folder: 1.0600000000000003
==============================
Iteration 1
Current scale = 1.0600000000000003
Pressure = -2873.952400
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1200 ...
Using scale from current temperature folder: 1.0600000000000003
==============================
Iteration 1
Current scale = 1.0600000000000003
Pressure = 2956.338750
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1300 ...
Using scale from current temperature folder: 1.0600000000000003
==============================
Iteration 1
Current scale = 1.0600000000000003
Pressure = -3812.961830
Converged!
Now running full trajectory...
Completed!
==============================
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
Wrote /data/qhong7/qhong7/sluschi_auto/d3366462-8526-4853-85ec-1d2a8bbdebfa/Fe4O4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/d3366462-8526-4853-85ec-1d2a8bbdebfa/Fe4O4/Dir_lammps/summary.out
Collected 19 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 4 | 0 | 4
1625 | 3 | 1 | 4
1750 | 3 | 1 | 4
1875 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1802.52 K
Uncertainty = 178.61 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1802.2196950292659 179.52185463267440
500 1 0 1
1000 1 0 1
1500 4 0 4
1625 3 1 4
1750 3 1 4
1875 0 4 4
2000 0 1 1
current fit
1 1802.2196950292659 179.52185463267440
possibilities:
current fit
1 1802.1574435531236 178.59962768659304
possibilities:
500.00000000000000 2 0 2
1 1801.6953310102499 175.83100071214250
1000.0000000000000 2 0 2
1 1790.7644733877232 145.33581401252604
1000.0000000000000 2 0 2
1 1790.3621978074846 145.98731906323485
1500.0000000000000 8 0 8
1 1768.7765083281004 74.275580991653243
1500.0000000000000 7 1 8
1 1716.3281253675518 4955.2414797006559
1625.0000000000000 6 2 8
1 1833.4159270790788 259.76549456594535
1625.0000000000000 7 1 8
1 1780.2084274451211 72.921061107638451
1750.0000000000000 6 2 8
1 1946.2571260732386 457.62370203643826
1750.0000000000000 3 5 8
1 1703.9540305495184 51.380906770361278
1875.0000000000000 0 8 8
1 1733.1549435568861 46.636202165919144
1875.0000000000000 3 5 8
1 1802.6677372920001 6145.4588492563162
2000.0000000000000 0 2 2
1 1759.1505100832369 75.557031890267268
750.00000000000000 4 0 4
1 1788.8573651021104 142.69871301805767
1250.0000000000000 4 0 4
1 1771.0725763402975 91.828011418370394
1562.5000000000000 3 1 4
1 1719.4315050335351 4149.2968022604637
1687.5000000000000 3 1 4
1 1809.5134040006712 167.54138860235921
1812.5000000000000 1 3 4
1 1749.4966474866867 62.989126632584174
1937.5000000000000 0 4 4
1 1739.6944200099438 48.983003668743983
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 2 MD duplicate(s) at 2000.0000000000000 K
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 2
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.0650000000000002
==============================
Iteration 1
Current scale = 1.0650000000000002
Pressure = 1604.494600
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/d3366462-8526-4853-85ec-1d2a8bbdebfa/Fe4O4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/d3366462-8526-4853-85ec-1d2a8bbdebfa/Fe4O4/Dir_lammps/summary.out
Collected 20 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 8
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 4 | 0 | 4
1625 | 3 | 1 | 4
1750 | 3 | 1 | 4
1875 | 0 | 4 | 4
2000 | 0 | 2 | 2
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1759.76 K
Uncertainty = 75.54 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1759.5967784706997 74.854147166986479
500 1 0 1
1000 1 0 1
1500 4 0 4
1625 3 1 4
1750 3 1 4
1875 0 4 4
2000 0 2 2
current fit
1 1759.5967784706997 74.854147166986479
possibilities:
current fit
1 1759.3327970715659 75.046480390953818
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 -6.565279 0.130543 1013.652049 10.957039 -1073.856632 -0.00000052 down 1.340e-08 P1 (1)
1500/1 -6.499992 0.193752 1504.459130 10.987470 30607.983050 -0.00001473 down 1.240e-08 P1 (1)
1500/2 -6.448531 0.195650 1519.197610 11.571945 17099.849910 -0.00000746 down 4.910e-08 P1 (1)
1500/3 -6.477609 0.194177 1507.759170 11.124486 24936.645650 -0.00001214 down 1.290e-07 P1 (1)
1500/4 -6.439834 0.193332 1501.200055 11.587777 15435.525060 -0.00000550 down 2.660e-07 P1 (1)
1625/1 -6.414065 0.209740 1628.608660 11.739206 9645.092908 -0.00000557 down 1.830e-07 P1 (1)
1625/2 -6.418629 0.212629 1651.042250 11.728485 -3419.143129 -0.00000574 down 3.700e-06 P1 (1)
1625/3 -6.408575 0.209482 1626.603515 11.825183 4874.380519 -0.00000630 down 1.580e-07 P1 (1)
1625/4 -6.412148 0.207659 1612.449655 11.785271 6003.229212 -0.00000561 down 4.010e-08 P1 (1)
1750/1 -6.286845 0.224211 1740.969040 12.820234 -3529.907595 -0.00000094 down 1.180e-05 P1 (1)
1750/2 -6.376039 0.227513 1766.608205 12.036603 1781.509745 -0.00001069 down 6.990e-07 P1 (1)
1750/3 -6.436644 0.230103 1786.719485 11.509051 -1639.842624 -0.00001826 down 1.590e-08 P1 (1)
1750/4 -6.378850 0.225915 1754.206180 12.012575 1922.975102 -0.00000970 down 2.830e-06 P1 (1)
1875/1 -6.214293 0.237478 1843.987920 13.340172 13435.161768 0.00000879 up 3.020e-05 P1 (1)
1875/2 -6.217160 0.239666 1860.981935 13.175405 20992.345705 0.00000867 up 2.580e-05 P1 (1)
1875/3 -6.227031 0.238232 1849.841190 13.216314 9560.731605 0.00000691 up 2.990e-05 P1 (1)
1875/4 -6.192485 0.237930 1847.499145 13.735161 16493.042560 0.00000955 up 4.140e-05 P1 (1)
2000/1 -6.162033 0.257717 2001.140330 14.237421 9617.390037 0.00000434 up 4.950e-05 P1 (1)
2000/2 -6.169530 0.258897 2010.303075 14.081958 10247.353107 0.00000495 up 5.250e-05 P1 (1)
500/1 -6.629906 0.064524 501.023726 10.707159 991.288838 0.00000015 up 6.700e-09 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/d3366462-8526-4853-85ec-1d2a8bbdebfa/Fe4O4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/d3366462-8526-4853-85ec-1d2a8bbdebfa/Fe4O4/Dir_lammps/summary.out
Collected 20 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 8
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 4 | 0 | 4
1625 | 3 | 1 | 4
1750 | 3 | 1 | 4
1875 | 0 | 4 | 4
2000 | 0 | 2 | 2
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1759.44 K
Uncertainty = 75.40 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/d3366462-8526-4853-85ec-1d2a8bbdebfa/Fe4O4/Dir_lammps/cost_table.out
Collected 52 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 20
Total log files (incl. subruns) = 52
Total wall time = 16:41:09
Total seconds = 60069
Total GPU hours = 16.69
====================================
=== PBE correction ===
N rows with PBE energy = 16
MT_LMP = 1759.443972898492
STD_LMP = 75.39887107129255
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -6.43475993
PBE_energy_eV_per_atom = -6.73308558
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -6.25335613
PBE_energy_eV_per_atom = -6.70349708
DH_LMP_raw_PBE = 0.18140380 eV/atom
DH_LMP_PBE = 0.12511406 eV/atom
DH_PBE = -0.02670125 eV/atom
Cp_solid_PBE = 1.87632466e-04 eV/atom/K
Cp_liquid_PBE = 6.71653309e-04 eV/atom/K
Cp_avg_PBE = 2.81448699e-04 eV/atom/K
DeltaT_PBE = 200.00 K
DH_raw_PBE = 0.02958849 eV/atom
MT_PBE = -375.49214975 K
Fe4 O4 1.0 2.1766480000000001 -2.2104390000000000 -0.0197360000000000 2.1576909999999998 2.1571920000000002 -4.4259459999999997 2.1635130000000000 2.2368310000000000 4.4666480000000002 Fe O 4 4 direct 0.5000000000000000 0.0000000000000000 0.5000000000000000 Fe 0.0000000000000000 0.5000000000000000 0.5000000000000000 Fe 0.0000000000000000 0.0000000000000000 0.0000000000000000 Fe 0.5000010000000000 0.5000000000000000 0.0000000000000000 Fe 0.9682910000000000 0.2516760000000000 0.7420660000000000 O 0.4683130000000000 0.2516730000000000 0.2420680000000000 O 0.0317090000000000 0.7483240000000000 0.2579340000000000 O 0.5316860000000000 0.7483270000000000 0.7579320000000001 O
No output files have been received yet.