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Job a03ba451-8c25-4ede-a168-c6fb5390ef81

Job Information

Name
FeO
MLP
mace-mpa-0-medium
Space group
C2/m (12)
Materials Project
mp-aaacunat
Status
Completed
Worker
dt-login01.delta.ncsa.illinois.edu-537806
Created
20260706 09:24:17
Updated
20260813 15:44:26

Melting Temperature

uMLIP: 2319 +/- 113 K
PBE Correction: -3918 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       -6.5248230000000005        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
====================================================================================================
/projects/bhin/hqj/sluschi_auto/a03ba451-8c25-4ede-a168-c6fb5390ef81/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 = 19695.736600
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -27513.292000
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -4350.887010
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0050000000000001
==============================
Iteration 1
Current scale = 1.0050000000000001
Pressure = 15625.647700
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -28649.083800
Step reduced to 0.005
New scale = 1.0100000000000002
==============================
Iteration 3
Current scale = 1.0100000000000002
Pressure = -7680.100310
New scale = 1.0050000000000003
==============================
Iteration 4
Current scale = 1.0050000000000003
Pressure = 15625.647700
Step reduced to 0.0025
New scale = 1.0075000000000003
==============================
Iteration 5
Current scale = 1.0075000000000003
Pressure = 3393.601663
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0075000000000003
==============================
Iteration 1
Current scale = 1.0075000000000003
Pressure = 31447.544100
New scale = 1.0175000000000003
==============================
Iteration 2
Current scale = 1.0175000000000003
Pressure = -8369.988920
Step reduced to 0.005
New scale = 1.0125000000000004
==============================
Iteration 3
Current scale = 1.0125000000000004
Pressure = 10286.419330
Step reduced to 0.0025
New scale = 1.0150000000000003
==============================
Iteration 4
Current scale = 1.0150000000000003
Pressure = 842.095450
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0150000000000003
==============================
Iteration 1
Current scale = 1.0150000000000003
Pressure = 35374.096900
New scale = 1.0250000000000004
==============================
Iteration 2
Current scale = 1.0250000000000004
Pressure = 4634.956303
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/a03ba451-8c25-4ede-a168-c6fb5390ef81/Fe4O4/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a03ba451-8c25-4ede-a168-c6fb5390ef81/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 = 6629.13 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6617.3667576118714
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: 1.0250000000000004
==============================
Iteration 1
Current scale = 1.0250000000000004
Pressure = 57545.101100
New scale = 1.0350000000000004
==============================
Iteration 2
Current scale = 1.0350000000000004
Pressure = 39498.811085
New scale = 1.0450000000000004
==============================
Iteration 3
Current scale = 1.0450000000000004
Pressure = 21827.251050
New scale = 1.0550000000000004
==============================
Iteration 4
Current scale = 1.0550000000000004
Pressure = 25573.254000
New scale = 1.0650000000000004
==============================
Iteration 5
Current scale = 1.0650000000000004
Pressure = 10991.791290
New scale = 1.0750000000000004
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/a03ba451-8c25-4ede-a168-c6fb5390ef81/Fe4O4/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a03ba451-8c25-4ede-a168-c6fb5390ef81/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 = 10821.57 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10803.075627282042
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: 1.0250000000000004
==============================
Iteration 1
Current scale = 1.0250000000000004
Pressure = 29567.781750
New scale = 1.0350000000000004
==============================
Iteration 2
Current scale = 1.0350000000000004
Pressure = 10691.831610
New scale = 1.0450000000000004
==============================
Iteration 3
Current scale = 1.0450000000000004
Pressure = -8668.032782
Step reduced to 0.005
New scale = 1.0400000000000005
==============================
Iteration 4
Current scale = 1.0400000000000005
Pressure = -398.894360
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/a03ba451-8c25-4ede-a168-c6fb5390ef81/Fe4O4/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a03ba451-8c25-4ede-a168-c6fb5390ef81/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 = 10848.59 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2049.8939384000000 10838.771336546504
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: 1.0250000000000004
==============================
Iteration 1
Current scale = 1.0250000000000004
Pressure = 9044.418500
New scale = 1.0350000000000004
==============================
Iteration 2
Current scale = 1.0350000000000004
Pressure = -10224.416576
Step reduced to 0.005
New scale = 1.0300000000000005
==============================
Iteration 3
Current scale = 1.0300000000000005
Pressure = -3721.499330
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = -11333.844065
Step reduced to 0.005
New scale = 1.0250000000000006
==============================
Iteration 2
Current scale = 1.0250000000000006
Pressure = -518.722661
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0250000000000006
==============================
Iteration 1
Current scale = 1.0250000000000006
Pressure = -1825.987040
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: 1.0400000000000005
==============================
Iteration 1
Current scale = 1.0400000000000005
Pressure = -8929.017440
Step reduced to 0.005
New scale = 1.0350000000000006
==============================
Iteration 2
Current scale = 1.0350000000000006
Pressure = 2894.347650
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0350000000000006
==============================
Iteration 1
Current scale = 1.0350000000000006
Pressure = 8944.970280
New scale = 1.0450000000000006
==============================
Iteration 2
Current scale = 1.0450000000000006
Pressure = -14434.401070
Step reduced to 0.005
New scale = 1.0400000000000007
==============================
Iteration 3
Current scale = 1.0400000000000007
Pressure = 1737.576670
Converged!
Now running full trajectory...
/projects/bhin/hqj/sluschi_auto/a03ba451-8c25-4ede-a168-c6fb5390ef81/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
1000
1500
2000
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/a03ba451-8c25-4ede-a168-c6fb5390ef81/Fe4O4/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a03ba451-8c25-4ede-a168-c6fb5390ef81/Fe4O4/Dir_lammps/summary.out
Collected 10 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 2
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 |        1 |        2
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2390.75 K
Uncertainty = 9755.12 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2390.7505294784000 9756.6817142905402
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 1 1 2
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 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0400000000000007
==============================
Iteration 1
Current scale = 1.0400000000000007
Pressure = 2697.643080
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0400000000000007
==============================
Iteration 1
Current scale = 1.0400000000000007
Pressure = -2711.307763
Converged!
Now running full trajectory...
Completed!
==============================
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: 1.0750000000000004
==============================
Iteration 1
Current scale = 1.0750000000000004
Pressure = 8230.202580
New scale = 1.0850000000000004
==============================
Iteration 2
Current scale = 1.0850000000000004
Pressure = 3727.445520
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0850000000000004
==============================
Iteration 1
Current scale = 1.0850000000000004
Pressure = 9360.047000
New scale = 1.0950000000000004
==============================
Iteration 2
Current scale = 1.0950000000000004
Pressure = 7512.588600
New scale = 1.1050000000000004
==============================
Iteration 3
Current scale = 1.1050000000000004
Pressure = -4693.857700
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.1050000000000004
==============================
Iteration 1
Current scale = 1.1050000000000004
Pressure = -3225.061280
Converged!
Now running full trajectory...
Completed!
==============================
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
Wrote /projects/bhin/hqj/sluschi_auto/a03ba451-8c25-4ede-a168-c6fb5390ef81/Fe4O4/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a03ba451-8c25-4ede-a168-c6fb5390ef81/Fe4O4/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          = 2318.66 K
Uncertainty = 112.93 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2319.1088347058094 112.07676024186785
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   2319.1088347058094        112.07676024186785     
 possibilities:
 current fit
           0   2319.1088347058094        112.07676024186785     
 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  -6.493546         0.130511          1013.406002  11.270810            1116.271290    -0.00000077   down        4.580e-08              
1500/1  -6.417755         0.193401          1501.736485  11.502855            -207.302278    -0.00000027   down        3.250e-08              
2000/1  -6.304403         0.258339          2005.973435  12.130347            -12252.609965  0.00000006    up          3.320e-07              
2000/2  -6.315825         0.258100          2004.113740  11.992000            -3605.024823   -0.00000287   down        5.740e-08              
2000/3  -6.295326         0.260047          2019.233930  12.129070            -4599.875101   0.00000162    up          2.490e-07              
2000/4  -6.313431         0.258993          2011.049195  12.053555            -8439.106250   -0.00000085   down        1.250e-08              
2400/1  -6.146040         0.304248          2362.451435  12.905253            26116.861230   0.00001312    up          9.520e-06              
2400/2  -6.201158         0.309306          2401.722925  12.600043            5388.985690    0.00000653    up          4.870e-07              
2400/3  -6.094831         0.301904          2344.249755  13.198311            52015.395300   0.00002064    up          6.250e-05              
2400/4  -6.100888         0.305202          2369.860130  13.178853            51245.969150   0.00002164    up          6.220e-05              
2800/1  -5.988769         0.358524          2783.893740  15.305079            19875.572610   0.00000223    up          1.020e-04              
2800/2  -5.978094         0.356767          2770.256255  15.519524            10782.862410   0.00000724    up          1.200e-04              
2800/3  -5.976066         0.358093          2780.553250  15.863273            9351.328840    0.00000172    up          1.250e-04              
2800/4  -5.972938         0.360274          2797.482875  15.835621            10302.440995   0.00000328    up          1.490e-04              
500/1   -6.556239         0.063664          494.345694   11.129074            933.301717     0.00000009    up          7.080e-09              
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/a03ba451-8c25-4ede-a168-c6fb5390ef81/Fe4O4/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a03ba451-8c25-4ede-a168-c6fb5390ef81/Fe4O4/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          = 2318.64 K
Uncertainty = 112.32 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/a03ba451-8c25-4ede-a168-c6fb5390ef81/Fe4O4/Dir_lammps/cost_table.out
Collected 54 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 15
Total log files (incl. subruns)  = 54
Total wall time                 = 48:10:51
Total seconds                  = 173451
Total GPU hours                = 48.18
====================================

=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 2318.6398008007486
STD_LMP = 112.31580331641067
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -6.28516816
  PBE_energy_eV_per_atom = -6.68759784
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -6.10183775
  PBE_energy_eV_per_atom = -6.77106984
DH_LMP_raw_PBE = 0.18333042 eV/atom
DH_LMP_PBE = 0.09918368 eV/atom
DH_PBE = -0.16761875 eV/atom
Cp_solid_PBE = 1.91803468e-04 eV/atom/K
Cp_liquid_PBE = 3.34113664e-04 eV/atom/K
Cp_avg_PBE = 2.62958566e-04 eV/atom/K
DeltaT_PBE = 320.00 K
DH_raw_PBE = -0.08347200 eV/atom
MT_PBE = -3918.46231094 K
Submitted POSCAR 
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

Returned Output Files

No output files have been received yet.