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Job b01d7bd7-476f-4a1e-9f90-1689c295cae1

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-1873505
Created
20260803 13:28:23
Updated
20260813 15:45:01

Melting Temperature

uMLIP: 1849 +/- 37 K
PBE Correction: -392 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/b01d7bd7-476f-4a1e-9f90-1689c295cae1/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 = 17888.605200
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -28807.074100
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -5965.025690
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 17888.605200
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = 5842.926320
New scale = 1.0050000000000001
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 = 24237.040200
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -17091.199150
Step reduced to 0.005
New scale = 1.0100000000000002
==============================
Iteration 3
Current scale = 1.0100000000000002
Pressure = 3010.081317
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0100000000000002
==============================
Iteration 1
Current scale = 1.0100000000000002
Pressure = 76361.502800
New scale = 1.0200000000000002
==============================
Iteration 2
Current scale = 1.0200000000000002
Pressure = 47271.008300
New scale = 1.0300000000000002
==============================
Iteration 3
Current scale = 1.0300000000000002
Pressure = 21331.100840
New scale = 1.0400000000000003
==============================
Iteration 4
Current scale = 1.0400000000000003
Pressure = 2681.259840
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0400000000000003
==============================
Iteration 1
Current scale = 1.0400000000000003
Pressure = 33384.052000
New scale = 1.0500000000000003
==============================
Iteration 2
Current scale = 1.0500000000000003
Pressure = 16544.138900
New scale = 1.0600000000000003
==============================
Iteration 3
Current scale = 1.0600000000000003
Pressure = 4422.581380
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/b01d7bd7-476f-4a1e-9f90-1689c295cae1/Fe4O4/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/b01d7bd7-476f-4a1e-9f90-1689c295cae1/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 = 7250.58 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1514.7393730000001 7262.8055805805861
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: 1.0600000000000003
==============================
Iteration 1
Current scale = 1.0600000000000003
Pressure = -18997.270730
Step reduced to 0.005
New scale = 1.0550000000000004
==============================
Iteration 2
Current scale = 1.0550000000000004
Pressure = -15359.467782
New scale = 1.0500000000000005
==============================
Iteration 3
Current scale = 1.0500000000000005
Pressure = -4151.475420
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/b01d7bd7-476f-4a1e-9f90-1689c295cae1/Fe4O4/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/b01d7bd7-476f-4a1e-9f90-1689c295cae1/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
    1750 |        1 |        0 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1771.86 K
Uncertainty = 6974.67 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1771.8571099999999 6953.2628096299404
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
2000 0 1 1
=== Find next job to run ===
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: 1.0600000000000003
==============================
Iteration 1
Current scale = 1.0600000000000003
Pressure = -3496.994050
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/b01d7bd7-476f-4a1e-9f90-1689c295cae1/Fe4O4/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/b01d7bd7-476f-4a1e-9f90-1689c295cae1/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
    1750 |        1 |        0 |        1
    1875 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1793.55 K
Uncertainty = 6985.19 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1793.5516874999998 6983.9987892391900
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
1750, 1750, 4
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1100 ...
Using scale from current temperature folder: 1.0500000000000005
==============================
Iteration 1
Current scale = 1.0500000000000005
Pressure = -9997.314390
Step reduced to 0.005
New scale = 1.0450000000000006
==============================
Iteration 2
Current scale = 1.0450000000000006
Pressure = 1271.999129
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1200 ...
Using scale from current temperature folder: 1.0450000000000006
==============================
Iteration 1
Current scale = 1.0450000000000006
Pressure = 6384.781510
New scale = 1.0550000000000006
==============================
Iteration 2
Current scale = 1.0550000000000006
Pressure = -2249.048000
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1300 ...
Using scale from current temperature folder: 1.0550000000000006
==============================
Iteration 1
Current scale = 1.0550000000000006
Pressure = -5057.123850
Step reduced to 0.005
New scale = 1.0500000000000007
==============================
Iteration 2
Current scale = 1.0500000000000007
Pressure = -514.248878
Converged!
Now running full trajectory...
Completed!
==============================
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 = -6120.480510
Step reduced to 0.005
New scale = 1.0550000000000004
==============================
Iteration 2
Current scale = 1.0550000000000004
Pressure = 2102.436980
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1200 ...
Using scale from current temperature folder: 1.0550000000000004
==============================
Iteration 1
Current scale = 1.0550000000000004
Pressure = 5382.752600
New scale = 1.0650000000000004
==============================
Iteration 2
Current scale = 1.0650000000000004
Pressure = -11377.134620
Step reduced to 0.005
New scale = 1.0600000000000005
==============================
Iteration 3
Current scale = 1.0600000000000005
Pressure = -3870.714420
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1300 ...
Using scale from current temperature folder: 1.0600000000000005
==============================
Iteration 1
Current scale = 1.0600000000000005
Pressure = -1354.906410
Converged!
Now running full trajectory...
/projects/bhin/hqj/sluschi_auto/b01d7bd7-476f-4a1e-9f90-1689c295cae1/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
1000
1500
2000
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/b01d7bd7-476f-4a1e-9f90-1689c295cae1/Fe4O4/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/b01d7bd7-476f-4a1e-9f90-1689c295cae1/Fe4O4/Dir_lammps/summary.out
Collected 11 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 3
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    1750 |        4 |        0 |        4
    1875 |        1 |        2 |        3
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1874.10 K
Uncertainty = 6096.04 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1874.0992447305002 6101.3754326373255
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 4 0 4
1875 1 2 3
2000 0 1 1
=== Find next job to run ===
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 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1300 ...
Using scale from current temperature folder: 1.0600000000000005
==============================
Iteration 1
Current scale = 1.0600000000000005
Pressure = 4560.253840
Converged!
Now running full trajectory...
Completed!
==============================
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.0600000000000003
==============================
Iteration 1
Current scale = 1.0600000000000003
Pressure = -1686.909870
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0600000000000003
==============================
Iteration 1
Current scale = 1.0600000000000003
Pressure = 7689.880982
New scale = 1.0700000000000003
==============================
Iteration 2
Current scale = 1.0700000000000003
Pressure = -3510.730350
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0700000000000003
==============================
Iteration 1
Current scale = 1.0700000000000003
Pressure = -10896.241100
Step reduced to 0.005
New scale = 1.0650000000000004
==============================
Iteration 2
Current scale = 1.0650000000000004
Pressure = -3805.234916
Converged!
Now running full trajectory...
Completed!
==============================
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
Wrote /projects/bhin/hqj/sluschi_auto/b01d7bd7-476f-4a1e-9f90-1689c295cae1/Fe4O4/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/b01d7bd7-476f-4a1e-9f90-1689c295cae1/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
    1750 |        4 |        0 |        4
    1875 |        1 |        3 |        4
    2000 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1849.14 K
Uncertainty = 36.94 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1848.9867460062155 36.954786834557432
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 4 0 4
1875 1 3 4
2000 0 4 4
 current fit
           1   1848.9867460062155        36.954786834557432     
 possibilities:
 current fit
           0   1848.9867460062155        36.954786834557432     
 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  -6.493160         0.128763          999.828360   11.236460            4595.411641   -0.00000128   down        7.450e-08              
1500/1  -6.371261         0.195106          1514.974015  11.863582            6936.390894   -0.00000415   down        1.040e-06              
1750/1  -6.304010         0.225858          1753.760600  12.447307            -7477.292390  -0.00000692   down        1.290e-06              
1750/2  -6.325511         0.228231          1772.185045  12.203449            664.179513    -0.00000540   down        6.020e-07              
1750/3  -6.314213         0.226440          1758.282625  12.275173            -3972.575453  -0.00000942   down        9.130e-07              
1750/4  -6.305466         0.228444          1773.839760  12.413485            -7504.059860  -0.00000881   down        1.410e-06              
1875/1  -6.142518         0.242659          1884.222200  14.399584            8144.061250   0.00000478    up          3.510e-05              
1875/2  -6.282774         0.243682          1892.158885  12.501796            -2681.315108  -0.00000756   down        1.500e-06              
1875/3  -6.158049         0.241860          1878.016305  13.609069            26433.269650  0.00001006    up          4.160e-05              
1875/4  -6.147856         0.239311          1858.225435  14.166199            13459.427805  0.00000669    up          3.360e-05              
2000/1  -6.119838         0.255742          1985.806905  14.305429            12925.038677  0.00000701    up          4.830e-05              
2000/2  -6.110880         0.254969          1979.805605  14.742593            7304.999489   0.00000452    up          4.350e-05              
2000/3  -6.121726         0.257241          1997.449165  14.413493            16240.504400  0.00000459    up          6.890e-05              
2000/4  -6.127256         0.259589          2015.674915  14.177237            14000.610877  0.00000512    up          5.560e-05              
500/1   -6.557191         0.064517          500.969169   11.125002            1173.437346   -0.00000002   down        4.330e-09              
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/b01d7bd7-476f-4a1e-9f90-1689c295cae1/Fe4O4/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/b01d7bd7-476f-4a1e-9f90-1689c295cae1/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
    1750 |        4 |        0 |        4
    1875 |        1 |        3 |        4
    2000 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1849.25 K
Uncertainty = 37.15 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/b01d7bd7-476f-4a1e-9f90-1689c295cae1/Fe4O4/Dir_lammps/cost_table.out
Collected 51 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 15
Total log files (incl. subruns)  = 51
Total wall time                 = 46:43:50
Total seconds                  = 168230
Total GPU hours                = 46.73
====================================

=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 1849.25327443279
STD_LMP = 37.145751600905655
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -6.31395662
  PBE_energy_eV_per_atom = -6.68007227
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -6.14608125
  PBE_energy_eV_per_atom = -6.68940670
DH_LMP_raw_PBE = 0.16787537 eV/atom
DH_LMP_PBE = 0.14621862 eV/atom
DH_PBE = -0.03099117 eV/atom
Cp_solid_PBE = 2.03143738e-04 eV/atom/K
Cp_liquid_PBE = 2.29991176e-04 eV/atom/K
Cp_avg_PBE = 2.16567457e-04 eV/atom/K
DeltaT_PBE = 100.00 K
DH_raw_PBE = -0.00933443 eV/atom
MT_PBE = -391.95096846 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.