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Job 3b42f61e-17d6-44ad-8aec-e36d916fa7e8

Job Information

Name
HfN
MLP
Allegro-OAM-L
Space group
Fm-3m (225)
Materials Project
mp-2828
Status
Completed
Worker
dt-login02.delta.ncsa.illinois.edu-3445279
Created
20260609 18:36:42
Updated
20260622 14:33:09

Melting Temperature

uMLIP: 4199 +/- 107 K
PBE Correction: 3916 K
Expt Correction: 3777 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:
   5.5257063700000000        7.8145278899999990        6.3805384800000002     
   2.7628531999999999       -7.8145278899999990        7.9756700699999987     
   10.130461700000000       -2.6048426299999998       -4.7854008299999986     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.503    11.503    11.503    85.588    87.796    87.796
In UNIT-cell, number of atoms:    1    1 total:     2
Inverse Matrix is:
   3.8388062912847659E-002   1.3710014284069275E-002   7.4034145886335140E-002
   6.2044495085232479E-002  -6.0105618474934223E-002  -1.7450010336098668E-002
   4.7492919275678447E-002   6.1740795058381981E-002  -4.2743627348110595E-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/3b42f61e-17d6-44ad-8aec-e36d916fa7e8/HfN/Dir_lammps
['Hf', 'N']
elements: ['Hf', 'N']
counts: [66, 66]
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 = -3963.248140
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 = 22660.450900
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -42045.697000
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -11129.800140
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 22660.423600
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = 5735.312600
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 = 24236.221000
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -40154.015500
Step reduced to 0.005
New scale = 1.0100000000000002
==============================
Iteration 3
Current scale = 1.0100000000000002
Pressure = -9873.006290
New scale = 1.0050000000000003
==============================
Iteration 4
Current scale = 1.0050000000000003
Pressure = 24102.814000
Step reduced to 0.0025
New scale = 1.0075000000000003
==============================
Iteration 5
Current scale = 1.0075000000000003
Pressure = 7036.985080
New scale = 1.0100000000000002
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 = 22678.921500
New scale = 1.0200000000000002
==============================
Iteration 2
Current scale = 1.0200000000000002
Pressure = -33999.864300
Step reduced to 0.005
New scale = 1.0150000000000003
==============================
Iteration 3
Current scale = 1.0150000000000003
Pressure = -6516.700551
New scale = 1.0100000000000005
==============================
Iteration 4
Current scale = 1.0100000000000005
Pressure = 26130.778600
Step reduced to 0.0025
New scale = 1.0125000000000004
==============================
Iteration 5
Current scale = 1.0125000000000004
Pressure = 10618.396280
New scale = 1.0150000000000003
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/3b42f61e-17d6-44ad-8aec-e36d916fa7e8/HfN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/3b42f61e-17d6-44ad-8aec-e36d916fa7e8/HfN/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 = 6616.42 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6621.4776007560477
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: 1.0150000000000003
==============================
Iteration 1
Current scale = 1.0150000000000003
Pressure = 65334.275000
New scale = 1.0250000000000004
==============================
Iteration 2
Current scale = 1.0250000000000004
Pressure = 2254.776450
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/3b42f61e-17d6-44ad-8aec-e36d916fa7e8/HfN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/3b42f61e-17d6-44ad-8aec-e36d916fa7e8/HfN/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 = 9726.18 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9734.7244184191914
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: 1.0250000000000004
==============================
Iteration 1
Current scale = 1.0250000000000004
Pressure = 68529.131800
New scale = 1.0350000000000004
==============================
Iteration 2
Current scale = 1.0350000000000004
Pressure = 17854.093300
New scale = 1.0450000000000004
==============================
Iteration 3
Current scale = 1.0450000000000004
Pressure = -50799.983010
Step reduced to 0.005
New scale = 1.0400000000000005
==============================
Iteration 4
Current scale = 1.0400000000000005
Pressure = -8224.679522
New scale = 1.0350000000000006
==============================
Iteration 5
Current scale = 1.0350000000000006
Pressure = 20200.413100
Step reduced to 0.0025
New scale = 1.0375000000000005
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/3b42f61e-17d6-44ad-8aec-e36d916fa7e8/HfN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/3b42f61e-17d6-44ad-8aec-e36d916fa7e8/HfN/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 6
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
    3600 |        1 |        0 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3687.32 K
Uncertainty = 12747.41 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12769.795188595779
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 4400.0 K
4400, 4400, 1
Adaptive temp step = 100
4400
Start running job (temp, id) 4400 1000 ...
Using closest available scale or default: 1.0375000000000005
==============================
Iteration 1
Current scale = 1.0375000000000005
Pressure = 108848.541500
New scale = 1.0475000000000005
==============================
Iteration 2
Current scale = 1.0475000000000005
Pressure = 32876.957278
New scale = 1.0575000000000006
==============================
Iteration 3
Current scale = 1.0575000000000006
Pressure = 25602.199400
New scale = 1.0675000000000006
==============================
Iteration 4
Current scale = 1.0675000000000006
Pressure = -5060.115110
Step reduced to 0.005
New scale = 1.0625000000000007
==============================
Iteration 5
Current scale = 1.0625000000000007
Pressure = -1016.262940
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/3b42f61e-17d6-44ad-8aec-e36d916fa7e8/HfN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/3b42f61e-17d6-44ad-8aec-e36d916fa7e8/HfN/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
    3600 |        1 |        0 |        1
    4400 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3690.31 K
Uncertainty = 17723.07 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3690.3093469999999 17734.885769115408
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4400 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 4000.0000000000000 K
4000, 4000, 1
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1000 ...
Using closest available scale or default: 1.0625000000000007
==============================
Iteration 1
Current scale = 1.0625000000000007
Pressure = -19208.037570
Step reduced to 0.005
New scale = 1.0575000000000008
==============================
Iteration 2
Current scale = 1.0575000000000008
Pressure = -48830.025900
New scale = 1.0525000000000009
==============================
Iteration 3
Current scale = 1.0525000000000009
Pressure = -533.791403
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/3b42f61e-17d6-44ad-8aec-e36d916fa7e8/HfN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/3b42f61e-17d6-44ad-8aec-e36d916fa7e8/HfN/Dir_lammps/summary.out
Collected 8 folders
Wrote phase_pred.csv
Label counts:
solid = 7
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 |        1 |        0 |        1
    4000 |        1 |        0 |        1
    4400 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 4146.51 K
Uncertainty = 16687.86 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4146.5076458124995 16693.350815134570
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4000 1 0 1
4400 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
4000, 4000, 4
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1100 ...
Using scale from current temperature folder: 1.0525000000000009
==============================
Iteration 1
Current scale = 1.0525000000000009
Pressure = -2645.456890
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1200 ...
Using scale from current temperature folder: 1.0525000000000009
==============================
Iteration 1
Current scale = 1.0525000000000009
Pressure = -7958.601277
Step reduced to 0.005
New scale = 1.047500000000001
==============================
Iteration 2
Current scale = 1.047500000000001
Pressure = 15147.807520
Step reduced to 0.0025
New scale = 1.050000000000001
==============================
Iteration 3
Current scale = 1.050000000000001
Pressure = 11217.989330
New scale = 1.0525000000000009
==============================
Iteration 4
Current scale = 1.0525000000000009
Pressure = 644.861680
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1300 ...
Using scale from current temperature folder: 1.0525000000000009
==============================
Iteration 1
Current scale = 1.0525000000000009
Pressure = 12561.781540
New scale = 1.0625000000000009
==============================
Iteration 2
Current scale = 1.0625000000000009
Pressure = 2214.384130
Converged!
Now running full trajectory...
Completed!
==============================
4400, 4400, 4
Adaptive temp step = 100
4400
Start running job (temp, id) 4400 1100 ...
Using scale from current temperature folder: 1.0625000000000007
==============================
Iteration 1
Current scale = 1.0625000000000007
Pressure = 41138.746200
New scale = 1.0725000000000007
==============================
Iteration 2
Current scale = 1.0725000000000007
Pressure = 7127.699690
New scale = 1.0825000000000007
==============================
Iteration 3
Current scale = 1.0825000000000007
Pressure = 1999.743690
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1200 ...
Using scale from current temperature folder: 1.0825000000000007
==============================
Iteration 1
Current scale = 1.0825000000000007
Pressure = -18133.843015
Step reduced to 0.005
New scale = 1.0775000000000008
==============================
Iteration 2
Current scale = 1.0775000000000008
Pressure = -10222.512410
New scale = 1.072500000000001
==============================
Iteration 3
Current scale = 1.072500000000001
Pressure = 9449.021460
Step reduced to 0.0025
New scale = 1.0750000000000008
==============================
Iteration 4
Current scale = 1.0750000000000008
Pressure = -5817.942760
Step reduced to 0.00125
New scale = 1.0737500000000009
==============================
Iteration 5
Current scale = 1.0737500000000009
Pressure = -7590.282380
New scale = 1.072500000000001
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1300 ...
Using scale from current temperature folder: 1.072500000000001
==============================
Iteration 1
Current scale = 1.072500000000001
Pressure = 1518.601990
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/3b42f61e-17d6-44ad-8aec-e36d916fa7e8/HfN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/3b42f61e-17d6-44ad-8aec-e36d916fa7e8/HfN/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 10
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
    3600 |        1 |        0 |        1
    4000 |        4 |        0 |        4
    4400 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 4198.87 K
Uncertainty = 106.20 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4198.9224646577604 106.55750236945545
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4000 4 0 4
4400 0 4 4
 current fit
           1   4198.9224646577604        106.55750236945545     
 possibilities:
 current fit
           0   4198.9224646577604        106.55750236945545     
 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  -10.768144        0.129531          1005.904454  11.973248            -1851.836368  0.00000034    up          9.970e-09              
1500/1  -10.697797        0.192277          1493.175570  12.152820            -3108.595068  0.00000023    up          1.750e-07              
2000/1  -10.634677        0.259406          2014.483415  12.286612            3518.723064   -0.00000140   down        6.310e-08              
2800/1  -10.479012        0.359968          2795.425395  12.684876            3242.619693   -0.00000124   down        5.030e-08              
3600/1  -10.355460        0.463232          3597.346880  13.025517            8777.534389   -0.00000332   down        1.090e-07              
4000/1  -10.228399        0.519825          4036.831765  13.522026            -7355.271071  -0.00001412   down        2.490e-07              
4000/2  -10.183907        0.517971          4022.434540  13.607789            -2565.199115  -0.00000567   down        2.360e-07              
4000/3  -10.174637        0.510502          3964.433485  13.607333            1829.674028   -0.00000192   down        1.270e-07              
4000/4  -10.137992        0.515657          4004.467265  13.814330            -6866.203374  -0.00001028   down        2.180e-07              
4400/1  -9.760936         0.552093          4287.417790  15.117114            62166.846150  0.00004140    up          3.190e-05              
4400/2  -9.628134         0.562537          4368.523515  16.717952            20826.365795  0.00001750    up          7.600e-05              
4400/3  -9.638734         0.564040          4380.195535  16.586083            23359.768655  0.00001901    up          6.560e-05              
4400/4  -9.662670         0.558578          4337.781050  16.213604            29671.674080  0.00002473    up          7.860e-05              
500/1   -10.836287        0.064845          503.573239   11.790986            1387.974399   -0.00000013   down        4.940e-10              
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/3b42f61e-17d6-44ad-8aec-e36d916fa7e8/HfN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/3b42f61e-17d6-44ad-8aec-e36d916fa7e8/HfN/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 10
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
    3600 |        1 |        0 |        1
    4000 |        4 |        0 |        4
    4400 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 4199.23 K
Uncertainty = 106.50 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/3b42f61e-17d6-44ad-8aec-e36d916fa7e8/HfN/Dir_lammps/cost_table.out
Collected 61 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 14
Total log files (incl. subruns)  = 61
Total wall time                 = 16:31:35
Total seconds                  = 59495
Total GPU hours                = 16.53
====================================

=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 4199.2251708951435
STD_LMP = 106.49752280930666
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -10.18664223
  PBE_energy_eV_per_atom = -11.62200661
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -9.63886288
  PBE_energy_eV_per_atom = -11.10648972
DH_LMP_raw_PBE = 0.54777936 eV/atom
DH_LMP_PBE = 0.47853310 eV/atom
DH_PBE = 0.44627063 eV/atom
Cp_solid_PBE = 1.73115647e-04 eV/atom/K
Cp_liquid_PBE = 1.73115647e-04 eV/atom/K
Cp_avg_PBE = 1.73115647e-04 eV/atom/K
DeltaT_PBE = 400.00 K
DH_raw_PBE = 0.51551689 eV/atom
MT_PBE = 3916.11545914 K
Submitted POSCAR 
Hf1 N1
1.0
   2.7628531900000000    0.0000000000000000    1.5951346200000001
   0.9209510600000000    2.6048426299999998    1.5951346200000001
   0.0000000000000000    0.0000000000000000    3.1902682300000000
Hf N
1 1
direct
   0.0000000000000000   -0.0000000000000000    0.0000000000000000 Hf
   0.5000000000000000    0.5000000000000000    0.5000000000000000 N

Returned Output Files

No output files have been received yet.