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Job 870a8f38-e82c-44f9-9ec5-8041c33dfa5c

Job Information

Name
TiN
MLP
mace-mpa-0-medium
Space group
Fm-3m (225)
Materials Project
mp-aaaaaasy
Status
Completed
Worker
dt-login01.delta.ncsa.illinois.edu-2824747
Created
20260803 13:28:48
Updated
20260813 15:43:32

Melting Temperature

uMLIP: 3398 +/- 108 K
PBE Correction: 3316 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:
  -5.1944464200000002       -7.3460536100000002        5.9980248400000011     
  -2.5972231800000003        7.3460536699999999        7.4975371400000004     
  -9.5231518000000008        2.4486845499999998       -4.4985247199999998     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    10.813    10.813    10.813    85.588    87.796    87.796
In UNIT-cell, number of atoms:    1    1 total:     2
Inverse Matrix is:
  -4.0836173439980972E-002  -1.4584366104400677E-002  -7.8755421220549696E-002
  -6.6001231512797492E-002   6.3938661427496116E-002   1.8562855124243348E-002
   5.0521648064591876E-002   6.5678141856286829E-002  -4.5469482736807315E-002
In SUPER-cell, number of atoms:   66   66 total:  132
POSCAR_STRCT atoms = 132
Accepted radius = 11 with 132 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/870a8f38-e82c-44f9-9ec5-8041c33dfa5c/TiN/Dir_lammps
['Ti', 'N']
elements: ['Ti', 'N']
counts: [66, 66]
solid atom IDs: 1:132
liquid atom IDs: 133:264
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 = -3479.423888
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 = 26933.194300
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -35619.788500
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -5257.941760
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 26933.194300
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = 11065.775110
New scale = 1.0050000000000001
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0050000000000001
==============================
Iteration 1
Current scale = 1.0050000000000001
Pressure = 30157.117800
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -30852.614700
Step reduced to 0.005
New scale = 1.0100000000000002
==============================
Iteration 3
Current scale = 1.0100000000000002
Pressure = -1898.094792
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0100000000000002
==============================
Iteration 1
Current scale = 1.0100000000000002
Pressure = 40800.068600
New scale = 1.0200000000000002
==============================
Iteration 2
Current scale = 1.0200000000000002
Pressure = -15930.575250
Step reduced to 0.005
New scale = 1.0150000000000003
==============================
Iteration 3
Current scale = 1.0150000000000003
Pressure = 12844.491210
Step reduced to 0.0025
New scale = 1.0175000000000003
==============================
Iteration 4
Current scale = 1.0175000000000003
Pressure = 140.094370
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/870a8f38-e82c-44f9-9ec5-8041c33dfa5c/TiN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/870a8f38-e82c-44f9-9ec5-8041c33dfa5c/TiN/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 = 6618.87 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6623.1878333935592
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: 1.0175000000000003
==============================
Iteration 1
Current scale = 1.0175000000000003
Pressure = 187724.549000
New scale = 1.0275000000000003
==============================
Iteration 2
Current scale = 1.0275000000000003
Pressure = 120212.039500
New scale = 1.0375000000000003
==============================
Iteration 3
Current scale = 1.0375000000000003
Pressure = 88022.291900
New scale = 1.0475000000000003
==============================
Iteration 4
Current scale = 1.0475000000000003
Pressure = 43912.188600
New scale = 1.0575000000000003
==============================
Iteration 5
Current scale = 1.0575000000000003
Pressure = 15136.715350
New scale = 1.0675000000000003
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/870a8f38-e82c-44f9-9ec5-8041c33dfa5c/TiN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/870a8f38-e82c-44f9-9ec5-8041c33dfa5c/TiN/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 5
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
    2800 |        1 |        0 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2859.99 K
Uncertainty = 9749.40 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9742.5211097343872
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3600.0 K
3600, 3600, 1
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1000 ...
Using closest available scale or default: 1.0675000000000003
==============================
Iteration 1
Current scale = 1.0675000000000003
Pressure = 27908.993300
New scale = 1.0775000000000003
==============================
Iteration 2
Current scale = 1.0775000000000003
Pressure = 9436.257310
New scale = 1.0875000000000004
==============================
Iteration 3
Current scale = 1.0875000000000004
Pressure = -2411.786238
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/870a8f38-e82c-44f9-9ec5-8041c33dfa5c/TiN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/870a8f38-e82c-44f9-9ec5-8041c33dfa5c/TiN/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 5
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 |        1 |        0 |        1
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2891.45 K
Uncertainty = 14298.04 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14256.845188136540
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3200.0000000000000 K
3200, 3200, 1
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1000 ...
Using closest available scale or default: 1.0875000000000004
==============================
Iteration 1
Current scale = 1.0875000000000004
Pressure = -35154.741970
Step reduced to 0.005
New scale = 1.0825000000000005
==============================
Iteration 2
Current scale = 1.0825000000000005
Pressure = -23509.762890
New scale = 1.0775000000000006
==============================
Iteration 3
Current scale = 1.0775000000000006
Pressure = -14238.125873
New scale = 1.0725000000000007
==============================
Iteration 4
Current scale = 1.0725000000000007
Pressure = 1242.915840
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/870a8f38-e82c-44f9-9ec5-8041c33dfa5c/TiN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/870a8f38-e82c-44f9-9ec5-8041c33dfa5c/TiN/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 6
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 |        1 |        0 |        1
    3200 |        1 |        0 |        1
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3278.76 K
Uncertainty = 13753.77 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3278.7642790000000 13760.906665033473
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 1 0 1
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.0725000000000007
==============================
Iteration 1
Current scale = 1.0725000000000007
Pressure = -6531.015094
Step reduced to 0.005
New scale = 1.0675000000000008
==============================
Iteration 2
Current scale = 1.0675000000000008
Pressure = 4111.832350
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0675000000000008
==============================
Iteration 1
Current scale = 1.0675000000000008
Pressure = 16726.618100
New scale = 1.0775000000000008
==============================
Iteration 2
Current scale = 1.0775000000000008
Pressure = -11578.328002
Step reduced to 0.005
New scale = 1.072500000000001
==============================
Iteration 3
Current scale = 1.072500000000001
Pressure = 161.497693
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.072500000000001
==============================
Iteration 1
Current scale = 1.072500000000001
Pressure = -2788.420780
Converged!
Now running full trajectory...
Completed!
==============================
3600, 3600, 4
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1100 ...
Using scale from current temperature folder: 1.0875000000000004
==============================
Iteration 1
Current scale = 1.0875000000000004
Pressure = -16377.320647
Step reduced to 0.005
New scale = 1.0825000000000005
==============================
Iteration 2
Current scale = 1.0825000000000005
Pressure = -7467.613370
New scale = 1.0775000000000006
==============================
Iteration 3
Current scale = 1.0775000000000006
Pressure = 7200.358050
Step reduced to 0.0025
New scale = 1.0800000000000005
==============================
Iteration 4
Current scale = 1.0800000000000005
/projects/bhin/hqj/sluschi_auto/870a8f38-e82c-44f9-9ec5-8041c33dfa5c/TiN/Dir_lammps
['Ti', 'N']
elements: ['Ti', 'N']
counts: [66, 66]
solid atom IDs: 1:132
liquid atom IDs: 133:264
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/870a8f38-e82c-44f9-9ec5-8041c33dfa5c/TiN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/870a8f38-e82c-44f9-9ec5-8041c33dfa5c/TiN/Dir_lammps/summary.out
Collected 10 folders
Wrote phase_pred.csv
Label counts:
solid = 9
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 |        1 |        0 |        1
    3200 |        4 |        0 |        4
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3279.65 K
Uncertainty = 10066.39 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3279.6505813182366 10065.204515386748
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 4 0 4
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1100 ...
Using scale from current temperature folder: 1.0875000000000004
==============================
Iteration 1
Current scale = 1.0875000000000004
Pressure = -16416.811661
Step reduced to 0.005
New scale = 1.0825000000000005
==============================
Iteration 2
Current scale = 1.0825000000000005
Pressure = 6638.485060
Step reduced to 0.0025
New scale = 1.0850000000000004
==============================
Iteration 3
Current scale = 1.0850000000000004
Pressure = -1676.478600
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0850000000000004
==============================
Iteration 1
Current scale = 1.0850000000000004
Pressure = -17392.113470
Step reduced to 0.005
New scale = 1.0800000000000005
==============================
Iteration 2
Current scale = 1.0800000000000005
Pressure = 4342.394720
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0800000000000005
==============================
Iteration 1
Current scale = 1.0800000000000005
Pressure = -3413.487310
Converged!
Now running full trajectory...
Completed!
==============================
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
Wrote /projects/bhin/hqj/sluschi_auto/870a8f38-e82c-44f9-9ec5-8041c33dfa5c/TiN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/870a8f38-e82c-44f9-9ec5-8041c33dfa5c/TiN/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 4
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 |        1 |        0 |        1
    3200 |        4 |        0 |        4
    3600 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3398.70 K
Uncertainty = 107.65 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3398.1401867222212 107.85568331501470
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 4 0 4
3600 0 4 4
 current fit
           1   3398.1401867222212        107.85568331501470     
 possibilities:
 current fit
           0   3398.1401867222212        107.85568331501470     
 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  -9.704851         0.128074          994.588745   9.854400             -327.166670    0.00000051    up          8.180e-09              
1500/1  -9.640231         0.193724          1504.415220  10.007985            -2035.615008   -0.00000033   down        2.770e-08              
2000/1  -9.545554         0.257874          2002.583795  10.216236            908.017973     -0.00000013   down        5.420e-08              
2800/1  -9.399148         0.363684          2824.277420  10.502829            20815.527185   -0.00003127   down        2.580e-07              
3200/1  -9.305299         0.416388          3233.569310  10.958933            -16890.196393  -0.00003395   down        7.830e-08              
3200/2  -9.338715         0.417572          3242.759655  10.865288            -17208.146819  -0.00003406   down        9.000e-08              
3200/3  -9.313869         0.415836          3229.278615  10.903510            -11145.104742  -0.00003443   down        1.400e-07              
3200/4  -9.244190         0.418398          3249.173945  11.406719            -58666.888600  -0.00002791   down        9.290e-07              
3600/1  -8.742936         0.458593          3561.321245  12.830928            47662.507400   0.00003177    up          8.700e-05              
3600/2  -8.719849         0.464884          3610.173060  13.461287            17574.614962   0.00001168    up          6.590e-05              
3600/3  -8.864184         0.470546          3654.145955  12.636759            21407.970350   0.00000872    up          2.030e-05              
3600/4  -8.873373         0.460190          3573.725340  12.556507            9483.521905    0.00001088    up          2.300e-05              
500/1   -9.768722         0.064591          501.593835   9.685513             1565.009889    -0.00000024   down        1.930e-09              
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/870a8f38-e82c-44f9-9ec5-8041c33dfa5c/TiN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/870a8f38-e82c-44f9-9ec5-8041c33dfa5c/TiN/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 4
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 |        1 |        0 |        1
    3200 |        4 |        0 |        4
    3600 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3398.89 K
Uncertainty = 108.18 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/870a8f38-e82c-44f9-9ec5-8041c33dfa5c/TiN/Dir_lammps/cost_table.out
Collected 50 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 13
Total log files (incl. subruns)  = 50
Total wall time                 = 43:31:11
Total seconds                  = 156671
Total GPU hours                = 43.52
====================================

=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 3398.890702072788
STD_LMP = 108.17809675005732
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -9.32635436
  PBE_energy_eV_per_atom = -9.36267993
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -8.78300852
  PBE_energy_eV_per_atom = -8.83101098
DH_LMP_raw_PBE = 0.54334583 eV/atom
DH_LMP_PBE = 0.47712160 eV/atom
DH_PBE = 0.46544471 eV/atom
Cp_solid_PBE = 1.65560591e-04 eV/atom/K
Cp_liquid_PBE = 1.65560591e-04 eV/atom/K
Cp_avg_PBE = 1.65560591e-04 eV/atom/K
DeltaT_PBE = 400.00 K
DH_raw_PBE = 0.53166894 eV/atom
MT_PBE = 3315.70756256 K
Submitted POSCAR 
Ti1 N1
1.0
   2.5972232200000001    0.0000000000000000    1.4995082399999999
   0.8657410800000001    2.4486845499999998    1.4995082399999999
   0.0000000100000000    0.0000000100000000    2.9990144500000002
Ti N
1 1
direct
   0.0000000000000000    0.0000000000000000   -0.0000000000000000 Ti
   0.5000000000000000    0.5000000000000000    0.5000000000000000 N

Returned Output Files

No output files have been received yet.