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Job b17aec66-99c6-429f-b243-145c52e9837a

Job Information

Name
FeO
MLP
Allegro-OAM-L
Space group
Fm-3m (225)
Materials Project
mp-18905
Status
Completed
Worker
sol-login01-1048699
Created
20260522 13:49:51
Updated
20260622 14:33:57

Melting Temperature

uMLIP: 2319 +/- 113 K
Expt Correction: 2038 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:
   6.3967193000000000        8.5166512999999995       -2.1322397600000000     
   8.5289590500000010       -4.2583256499999997        4.2644795200000001     
   2.1322397899999999       -4.2583256499999997       -10.661198800000001     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    10.863    10.443    11.677    94.301    89.953    85.349
In UNIT-cell, number of atoms:    2    2 total:     4
Inverse Matrix is:
   4.8278424481305093E-002   7.5866095613479442E-002   2.0690753349130751E-002
   7.5975732801155271E-002  -4.8348193600735175E-002  -3.4534424000525123E-002
  -2.0690753284438985E-002   3.4484589173984989E-002  -7.5866095742862960E-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/b17aec66-99c6-429f-b243-145c52e9837a/Fe2O2/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 = 38450.652600
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -11249.191190
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = 12499.975440
Step reduced to 0.0025
New scale = 1.0075
==============================
Iteration 4
Current scale = 1.0075
Pressure = 360.627287
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0075
==============================
Iteration 1
Current scale = 1.0075
Pressure = 34318.016600
New scale = 1.0175
==============================
Iteration 2
Current scale = 1.0175
Pressure = -10169.430500
Step reduced to 0.005
New scale = 1.0125000000000002
==============================
Iteration 3
Current scale = 1.0125000000000002
Pressure = 10693.342690
Step reduced to 0.0025
New scale = 1.0150000000000001
==============================
Iteration 4
Current scale = 1.0150000000000001
Pressure = 339.061185
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = 34683.381600
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = -7199.493350
Step reduced to 0.005
New scale = 1.0200000000000002
==============================
Iteration 3
Current scale = 1.0200000000000002
Pressure = 12194.174600
Step reduced to 0.0025
New scale = 1.0225000000000002
==============================
Iteration 4
Current scale = 1.0225000000000002
Pressure = 747.936925
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0225000000000002
==============================
Iteration 1
Current scale = 1.0225000000000002
Pressure = 39443.307200
New scale = 1.0325000000000002
==============================
Iteration 2
Current scale = 1.0325000000000002
Pressure = 4685.201053
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/b17aec66-99c6-429f-b243-145c52e9837a/Fe2O2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/b17aec66-99c6-429f-b243-145c52e9837a/Fe2O2/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 = 6616.32 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6626.8219367042893
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: 1.0325000000000002
==============================
Iteration 1
Current scale = 1.0325000000000002
Pressure = 91142.232500
New scale = 1.0425000000000002
==============================
Iteration 2
Current scale = 1.0425000000000002
Pressure = 55778.792800
New scale = 1.0525000000000002
==============================
Iteration 3
Current scale = 1.0525000000000002
Pressure = 34916.982400
New scale = 1.0625000000000002
==============================
Iteration 4
Current scale = 1.0625000000000002
Pressure = 30147.384020
New scale = 1.0725000000000002
==============================
Iteration 5
Current scale = 1.0725000000000002
Pressure = 25145.814700
New scale = 1.0825000000000002
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/b17aec66-99c6-429f-b243-145c52e9837a/Fe2O2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/b17aec66-99c6-429f-b243-145c52e9837a/Fe2O2/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 = 10814.93 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10806.862867826887
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: 1.0325000000000002
==============================
Iteration 1
Current scale = 1.0325000000000002
Pressure = 42485.403500
New scale = 1.0425000000000002
==============================
Iteration 2
Current scale = 1.0425000000000002
Pressure = 24755.503000
New scale = 1.0525000000000002
==============================
Iteration 3
Current scale = 1.0525000000000002
Pressure = -5280.762495
Step reduced to 0.005
New scale = 1.0475000000000003
==============================
Iteration 4
Current scale = 1.0475000000000003
Pressure = 6285.036660
Step reduced to 0.0025
New scale = 1.0500000000000003
==============================
Iteration 5
Current scale = 1.0500000000000003
Pressure = -3757.498080
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/b17aec66-99c6-429f-b243-145c52e9837a/Fe2O2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/b17aec66-99c6-429f-b243-145c52e9837a/Fe2O2/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 = 10856.63 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2049.8939384000000 10871.071970546480
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: 1.0325000000000002
==============================
Iteration 1
Current scale = 1.0325000000000002
Pressure = 9135.432080
New scale = 1.0425000000000002
==============================
Iteration 2
Current scale = 1.0425000000000002
Pressure = -22522.358630
Step reduced to 0.005
New scale = 1.0375000000000003
==============================
Iteration 3
Current scale = 1.0375000000000003
Pressure = -13443.446030
New scale = 1.0325000000000004
==============================
Iteration 4
Current scale = 1.0325000000000004
Pressure = 2981.748540
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = 301.922640
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = 1726.759855
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: 1.0500000000000003
==============================
Iteration 1
Current scale = 1.0500000000000003
Pressure = 9738.472554
New scale = 1.0600000000000003
==============================
Iteration 2
Current scale = 1.0600000000000003
Pressure = -13133.098649
Step reduced to 0.005
New scale = 1.0550000000000004
==============================
Iteration 3
Current scale = 1.0550000000000004
Pressure = -4071.592780
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0550000000000004
==============================
Iteration 1
Current scale = 1.0550000000000004
Pressure = -14366.417046
Step reduced to 0.005
New scale = 1.0500000000000005
==============================
Iteration 2
Current scale = 1.0500000000000005
Pressure = 30039.902050
Step reduced to 0.0025
New scale = 1.0525000000000004
==============================
Iteration 3
Current scale = 1.0525000000000004
Pressure = -3998.714730
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0525000000000004
==============================
Iteration 1
Current scale = 1.0525000000000004
Pressure = 7968.909450
New scale = 1.0625000000000004
==============================
Iteration 2
Current scale = 1.0625000000000004
Pressure = -14389.463990
Step reduced to 0.005
New scale = 1.0575000000000006
==============================
Iteration 3
Current scale = 1.0575000000000006
Pressure = -6342.073980
New scale = 1.0525000000000007
==============================
Iteration 4
Current scale = 1.0525000000000007
Pressure = 9480.975500
Step reduced to 0.0025
New scale = 1.0550000000000006
==============================
Iteration 5
Current scale = 1.0550000000000006
Pressure = -136.922940
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/b17aec66-99c6-429f-b243-145c52e9837a/Fe2O2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/b17aec66-99c6-429f-b243-145c52e9837a/Fe2O2/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 4
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 |        1 |        3 |        4
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2373.13 K
Uncertainty = 9582.36 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2373.1287594102000 9599.0579681010986
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 1 3 4
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
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 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0825000000000002
==============================
Iteration 1
Current scale = 1.0825000000000002
Pressure = 20908.855840
New scale = 1.0925000000000002
==============================
Iteration 2
Current scale = 1.0925000000000002
Pressure = -166.136150
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0925000000000002
==============================
Iteration 1
Current scale = 1.0925000000000002
Pressure = 20219.277445
New scale = 1.1025000000000003
==============================
Iteration 2
Current scale = 1.1025000000000003
Pressure = 5640.710720
New scale = 1.1125000000000003
==============================
Iteration 3
Current scale = 1.1125000000000003
Pressure = -9036.476710
Step reduced to 0.005
New scale = 1.1075000000000004
==============================
Iteration 4
Current scale = 1.1075000000000004
Pressure = -11695.828486
New scale = 1.1025000000000005
==============================
Iteration 5
Current scale = 1.1025000000000005
Pressure = 4134.479270
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.1025000000000005
==============================
Iteration 1
Current scale = 1.1025000000000005
Pressure = -3973.887490
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
Wrote /data/qhong7/qhong7/sluschi_auto/b17aec66-99c6-429f-b243-145c52e9837a/Fe2O2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/b17aec66-99c6-429f-b243-145c52e9837a/Fe2O2/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 7
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 |        1 |        3 |        4
    2800 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2318.74 K
Uncertainty = 112.12 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2318.9708030838920 112.06068637189722
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 1 3 4
2800 0 4 4
 current fit
           1   2318.9708030838920        112.06068637189722     
 possibilities:
 current fit
           0   2318.9708030838920        112.06068637189722     
 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  -6.563778         0.128168          995.213382   10.950273            -1031.477003  0.00000070    up          6.970e-09           P1 (1)
1500/1  -6.488513         0.194505          1510.310355  11.271938            -2793.725110  -0.00000006   down        3.260e-08           P1 (1)
2000/1  -6.388558         0.257790          2001.708760  11.744090            -3769.412993  0.00000216    up          5.960e-08           P1 (1)
2000/2  -6.385306         0.256021          1987.973375  11.766013            -3987.546667  0.00000355    up          3.130e-08           P1 (1)
2000/3  -6.386680         0.258203          2004.919015  11.758354            -5323.321603  0.00000304    up          3.770e-08           P1 (1)
2000/4  -6.387085         0.256963          1995.287335  11.753516            -4440.837241  0.00000229    up          1.270e-07           P1 (1)
2400/1  -6.131089         0.303892          2359.686690  13.127438            45683.683700  0.00002807    up          6.550e-05           P1 (1)
2400/2  -6.115227         0.306912          2383.137260  13.616808            33330.296100  0.00002000    up          9.180e-05           P1 (1)
2400/3  -6.232990         0.300066          2329.980845  12.474192            23178.512545  0.00001068    up          6.040e-06           P1 (1)
2400/4  -6.254642         0.309353          2402.090305  12.454307            7151.280873   0.00000494    up          4.740e-07           P1 (1)
2800/1  -6.031191         0.360673          2800.581795  14.910397            11575.837080  0.00000301    up          9.910e-05           P1 (1)
2800/2  -6.020519         0.362150          2812.049875  15.027594            9013.664687   0.00000587    up          1.270e-04           P1 (1)
2800/3  -6.017567         0.357939          2779.358250  15.167746            7770.204864   0.00000326    up          1.610e-04           P1 (1)
2800/4  -6.013045         0.352121          2734.181370  15.200660            9407.388369   0.00000616    up          1.400e-04           P1 (1)
500/1   -6.631189         0.064758          502.841569   10.711774            -1817.108055  -0.00000006   down        7.400e-09           P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/b17aec66-99c6-429f-b243-145c52e9837a/Fe2O2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/b17aec66-99c6-429f-b243-145c52e9837a/Fe2O2/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 7
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 |        1 |        3 |        4
    2800 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2319.16 K
Uncertainty = 112.37 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/b17aec66-99c6-429f-b243-145c52e9837a/Fe2O2/Dir_lammps/cost_table.out
Collected 64 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 15
Total log files (incl. subruns)  = 64
Total wall time                 = 16:02:13
Total seconds                  = 57733
Total GPU hours                = 16.04
====================================
Submitted POSCAR 
Fe2 O2
1.0
   0.0000000000000000    4.2583256499999997   -0.0000000000000000
   2.1322397600000000    0.0000000000000000    2.1322397600000000
   4.2644795300000000    0.0000000000000000    0.0000000000000000
Fe O
2 2
direct
   0.0000000000000000   -0.0000000000000000   -0.0000000000000000 Fe
   0.5000000000000000    0.0000000000000000    0.5000000000000000 Fe
   0.5000000000000000   -0.0000000000000000    0.0000000000000000 O
   0.0000000000000000    0.0000000000000000    0.5000000000000000 O

Returned Output Files

No output files have been received yet.