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Job 58f3fb7b-a8c0-43a1-853d-9b9c3085fd7e

Job Information

Name
FeO
MLP
Allegro-OAM-L
Space group
C2/m (12)
Materials Project
mp-1274279
Status
Completed
Worker
sc007-1130160
Created
20260607 09:07:46
Updated
20260622 14:33:23

Melting Temperature

uMLIP: 2197 +/- 108 K
Expt Correction: 1916 K
The fit figure below shows the trajectory counts at each temperature and the MPFit result.

Melting Temperature Fit

Download MPFit Figure
MPFit
SLUSCHI Output
Download SLUSCHI.out 
=======================================================================================================
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:
  -2.1387339999999995       -6.5248229999999978        8.8321559999999995     
  -4.3664310000000004        8.8681479999999997        4.5258560000000001     
  -10.838013000000000       -2.2099759999999988       -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:
  -2.0500890108437215E-002  -3.3686896177304998E-002  -7.4650449444234435E-002
  -4.7452777072599948E-002   7.2867057670258639E-002  -1.9992604896360174E-002
   7.3202180536400055E-002   4.5673711336208019E-002  -3.2846528367405273E-002
In SUPER-cell, number of atoms:   68   68 total:  136
POSCAR_STRCT atoms = 136
Accepted radius = 11 with 136 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/58f3fb7b-a8c0-43a1-853d-9b9c3085fd7e/Fe4O4/Dir_lammps
['Fe', 'O']
elements: ['Fe', 'O']
counts: [68, 68]
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 = -2492.485106
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 = 30578.748600
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -14205.039010
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = 7620.799510
Step reduced to 0.0025
New scale = 1.0075
==============================
Iteration 4
Current scale = 1.0075
Pressure = -3139.904460
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0075
==============================
Iteration 1
Current scale = 1.0075
Pressure = 29767.878700
New scale = 1.0175
==============================
Iteration 2
Current scale = 1.0175
Pressure = -9282.595780
Step reduced to 0.005
New scale = 1.0125000000000002
==============================
Iteration 3
Current scale = 1.0125000000000002
Pressure = 9542.303200
Step reduced to 0.0025
New scale = 1.0150000000000001
==============================
Iteration 4
Current scale = 1.0150000000000001
Pressure = 1043.348862
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = 37006.455600
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = -1616.318950
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/58f3fb7b-a8c0-43a1-853d-9b9c3085fd7e/Fe4O4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/58f3fb7b-a8c0-43a1-853d-9b9c3085fd7e/Fe4O4/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 = 6611.94 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6623.3113634202800
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: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 90041.204700
New scale = 1.0350000000000001
==============================
Iteration 2
Current scale = 1.0350000000000001
Pressure = 53015.365700
New scale = 1.0450000000000002
==============================
Iteration 3
Current scale = 1.0450000000000002
Pressure = 53141.356515
New scale = 1.0550000000000002
==============================
Iteration 4
Current scale = 1.0550000000000002
Pressure = 32668.659170
New scale = 1.0650000000000002
==============================
Iteration 5
Current scale = 1.0650000000000002
Pressure = 29527.976643
New scale = 1.0750000000000002
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/58f3fb7b-a8c0-43a1-853d-9b9c3085fd7e/Fe4O4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/58f3fb7b-a8c0-43a1-853d-9b9c3085fd7e/Fe4O4/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 = 10806.06 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10827.327205341084
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: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 39751.033900
New scale = 1.0350000000000001
==============================
Iteration 2
Current scale = 1.0350000000000001
Pressure = 25017.458270
New scale = 1.0450000000000002
==============================
Iteration 3
Current scale = 1.0450000000000002
Pressure = 10058.176800
New scale = 1.0550000000000002
==============================
Iteration 4
Current scale = 1.0550000000000002
Pressure = 7275.037620
New scale = 1.0650000000000002
==============================
Iteration 5
Current scale = 1.0650000000000002
Pressure = -6845.270340
Step reduced to 0.005
New scale = 1.0600000000000003
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/58f3fb7b-a8c0-43a1-853d-9b9c3085fd7e/Fe4O4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/58f3fb7b-a8c0-43a1-853d-9b9c3085fd7e/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
    2000 |        1 |        0 |        1
    2400 |        0 |        1 |        1
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2049.89 K
Uncertainty = 10871.44 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2049.8939384000000 10861.002213521166
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: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = -5799.411380
Step reduced to 0.005
New scale = 1.0200000000000002
==============================
Iteration 2
Current scale = 1.0200000000000002
Pressure = 14575.357850
Step reduced to 0.0025
New scale = 1.0225000000000002
==============================
Iteration 3
Current scale = 1.0225000000000002
Pressure = 14414.241757
New scale = 1.0250000000000001
==============================
Iteration 4
Current scale = 1.0250000000000001
Pressure = 2203.538106
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 4050.332820
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 1783.651957
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: 1.0600000000000003
==============================
Iteration 1
Current scale = 1.0600000000000003
Pressure = 5445.452280
New scale = 1.0700000000000003
==============================
Iteration 2
Current scale = 1.0700000000000003
Pressure = -8926.416110
Step reduced to 0.005
New scale = 1.0650000000000004
==============================
Iteration 3
Current scale = 1.0650000000000004
Pressure = -2217.626810
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0650000000000004
==============================
Iteration 1
Current scale = 1.0650000000000004
Pressure = -7010.713860
Step reduced to 0.005
New scale = 1.0600000000000005
==============================
Iteration 2
Current scale = 1.0600000000000005
Pressure = -9136.157010
New scale = 1.0550000000000006
==============================
Iteration 3
Current scale = 1.0550000000000006
Pressure = 5866.595850
Step reduced to 0.0025
New scale = 1.0575000000000006
==============================
Iteration 4
Current scale = 1.0575000000000006
Pressure = -14183.115420
Step reduced to 0.00125
New scale = 1.0562500000000006
==============================
Iteration 5
Current scale = 1.0562500000000006
Pressure = -1823.555467
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0562500000000006
==============================
Iteration 1
Current scale = 1.0562500000000006
Pressure = -4352.961169
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/58f3fb7b-a8c0-43a1-853d-9b9c3085fd7e/Fe4O4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/58f3fb7b-a8c0-43a1-853d-9b9c3085fd7e/Fe4O4/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 5
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        4 |        0 |        4
    2400 |        0 |        4 |        4
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2197.12 K
Uncertainty = 107.89 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2197.1282723622598 107.76569516300530
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 0 4 4
2800 0 1 1
 current fit
           1   2197.1282723622598        107.76569516300530     
 possibilities:
 current fit
           0   2197.1282723622598        107.76569516300530     
 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  -6.563764         0.129345          1004.345899  10.958383            -68.129858    -0.00000019   down        1.320e-08           P1 (1)
1500/1  -6.485921         0.193035          1498.896370  11.267912            -1300.831895  0.00000034    up          1.080e-07                 
2000/1  -6.386471         0.255930          1987.265445  11.732547            -1211.873601  0.00000142    up          4.390e-08           P1 (1)
2000/2  -6.384114         0.256898          1994.784990  11.778119            -7247.313259  0.00000235    up          1.660e-08           P1 (1)
2000/3  -6.389125         0.260088          2019.553355  11.740608            -3831.639121  0.00000154    up          2.870e-07           P1 (1)
2000/4  -6.385848         0.257294          1997.855580  11.760564            -3491.495338  0.00000083    up          1.170e-07           P1 (1)
2400/1  -6.092734         0.308900          2398.574245  14.518708            8824.976020   0.00000556    up          9.150e-05           P1 (1)
2400/2  -6.091365         0.308587          2396.142865  14.535179            9567.662764   0.00000610    up          9.850e-05           P1 (1)
2400/3  -6.097858         0.304463          2364.120235  14.115717            23055.161600  0.00000785    up          8.570e-05           P1 (1)
2400/4  -6.093171         0.306969          2383.578405  14.374414            13063.273160  0.00000564    up          7.840e-05           P1 (1)
2800/1  -6.020280         0.357790          2778.194110  14.925861            13901.971483  0.00000630    up          1.310e-04           P1 (1)
500/1   -6.630547         0.064933          504.199572   10.705984            1260.267129   -0.00000006   down        3.900e-09           P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/58f3fb7b-a8c0-43a1-853d-9b9c3085fd7e/Fe4O4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/58f3fb7b-a8c0-43a1-853d-9b9c3085fd7e/Fe4O4/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 5
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        4 |        0 |        4
    2400 |        0 |        4 |        4
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2196.82 K
Uncertainty = 107.58 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/58f3fb7b-a8c0-43a1-853d-9b9c3085fd7e/Fe4O4/Dir_lammps/cost_table.out
Collected 48 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 12
Total log files (incl. subruns)  = 48
Total wall time                 = 24:24:16
Total seconds                  = 87856
Total GPU hours                = 24.40
====================================
Submitted POSCAR 
Fe4 O4
1.0
   2.1766480000000001   -2.2104390000000000   -0.0197360000000000
   2.1576909999999998    2.1571919999999989   -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
   0.9682909999999991    0.2516760000000000    0.7420660000000000 O
   0.4683130000000000    0.2516730000000000    0.2420679999999990 O
   0.0317090000000000    0.7483240000000000    0.2579340000000000 O
   0.5316860000000000    0.7483270000000000    0.7579319999999991 O

Returned Output Files

No output files have been received yet.