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Job 1bda2dcd-4327-40a9-bc8c-a220fae95539

Job Information

Name
NbN
MLP
Allegro-OAM-L
Space group
P-6m2 (187)
Materials Project
mp-aaaaadxi
Status
Completed
Worker
sc022-1815649
Created
20260611 08:09:48
Updated
20260622 14:32:56

Melting Temperature

uMLIP: 2998 +/- 107 K
PBE Correction: 2741 K
Expt Correction: 2709 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:
   0.0000000000000000        0.0000000000000000       -11.598699480000001     
   7.4301159199999995        7.7216061199999997        0.0000000000000000     
   7.4301215300000010       -7.7216057199999995        0.0000000000000000     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.599    10.716    10.716    92.204    90.000    90.000
In UNIT-cell, number of atoms:    1    1 total:     2
Inverse Matrix is:
   0.0000000000000000        6.7293673971450738E-002   6.7293677457444537E-002
   0.0000000000000000        6.4753393780908663E-002  -6.4753344889845757E-002
  -8.6216562617587533E-002   0.0000000000000000        0.0000000000000000     
In SUPER-cell, number of atoms:   60   60 total:  120
POSCAR_STRCT atoms = 120
Accepted radius = 11 with 120 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/1bda2dcd-4327-40a9-bc8c-a220fae95539/NbN/Dir_lammps
['Nb', 'N']
elements: ['Nb', 'N']
counts: [60, 60]
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 = -14567.106290
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 27890.261600
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = 5932.203508
New scale = 0.9999999999999999
==============================
Iteration 4
Current scale = 0.9999999999999999
Pressure = -14567.109640
Step reduced to 0.00125
New scale = 0.9987499999999999
==============================
Iteration 5
Current scale = 0.9987499999999999
Pressure = -4516.673610
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.9987499999999999
==============================
Iteration 1
Current scale = 0.9987499999999999
Pressure = 23261.749700
New scale = 1.0087499999999998
==============================
Iteration 2
Current scale = 1.0087499999999998
Pressure = -62986.740200
Step reduced to 0.005
New scale = 1.00375
==============================
Iteration 3
Current scale = 1.00375
Pressure = -21493.278700
New scale = 0.9987499999999999
==============================
Iteration 4
Current scale = 0.9987499999999999
Pressure = 23261.744600
Step reduced to 0.0025
New scale = 1.00125
==============================
Iteration 5
Current scale = 1.00125
Pressure = -857.069061
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.00125
==============================
Iteration 1
Current scale = 1.00125
Pressure = 30098.902200
New scale = 1.01125
==============================
Iteration 2
Current scale = 1.01125
Pressure = -53847.733700
Step reduced to 0.005
New scale = 1.00625
==============================
Iteration 3
Current scale = 1.00625
Pressure = -12551.486660
New scale = 1.0012500000000002
==============================
Iteration 4
Current scale = 1.0012500000000002
Pressure = 30098.708700
Step reduced to 0.0025
New scale = 1.0037500000000001
==============================
Iteration 5
Current scale = 1.0037500000000001
Pressure = 8159.991196
New scale = 1.00625
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.00625
==============================
Iteration 1
Current scale = 1.00625
Pressure = 18541.955430
New scale = 1.01625
==============================
Iteration 2
Current scale = 1.01625
Pressure = -61064.429500
Step reduced to 0.005
New scale = 1.0112500000000002
==============================
Iteration 3
Current scale = 1.0112500000000002
Pressure = -24125.141800
New scale = 1.0062500000000003
==============================
Iteration 4
Current scale = 1.0062500000000003
Pressure = 15914.244080
Step reduced to 0.0025
New scale = 1.0087500000000003
==============================
Iteration 5
Current scale = 1.0087500000000003
Pressure = -5278.033051
Step reduced to 0.00125
New scale = 1.0075000000000003
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/1bda2dcd-4327-40a9-bc8c-a220fae95539/NbN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/1bda2dcd-4327-40a9-bc8c-a220fae95539/NbN/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 = 6614.69 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6636.3768782666066
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: 1.0075000000000003
==============================
Iteration 1
Current scale = 1.0075000000000003
Pressure = 149349.016300
New scale = 1.0175000000000003
==============================
Iteration 2
Current scale = 1.0175000000000003
Pressure = 51811.398400
New scale = 1.0275000000000003
==============================
Iteration 3
Current scale = 1.0275000000000003
Pressure = 16732.956770
New scale = 1.0375000000000003
==============================
Iteration 4
Current scale = 1.0375000000000003
Pressure = -51269.092400
Step reduced to 0.005
New scale = 1.0325000000000004
==============================
Iteration 5
Current scale = 1.0325000000000004
Pressure = -9792.962600
New scale = 1.0275000000000005
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/1bda2dcd-4327-40a9-bc8c-a220fae95539/NbN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/1bda2dcd-4327-40a9-bc8c-a220fae95539/NbN/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 = 9731.18 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9730.0602815770962
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: 1.0275000000000005
==============================
Iteration 1
Current scale = 1.0275000000000005
Pressure = 138842.010200
New scale = 1.0375000000000005
==============================
Iteration 2
Current scale = 1.0375000000000005
Pressure = 83703.027300
New scale = 1.0475000000000005
==============================
Iteration 3
Current scale = 1.0475000000000005
Pressure = 67244.743900
New scale = 1.0575000000000006
==============================
Iteration 4
Current scale = 1.0575000000000006
Pressure = 31761.748510
New scale = 1.0675000000000006
==============================
Iteration 5
Current scale = 1.0675000000000006
Pressure = 461.343400
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/1bda2dcd-4327-40a9-bc8c-a220fae95539/NbN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/1bda2dcd-4327-40a9-bc8c-a220fae95539/NbN/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 = 14268.19 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14309.361972515637
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: 1.0275000000000005
==============================
Iteration 1
Current scale = 1.0275000000000005
Pressure = 23640.912330
New scale = 1.0375000000000005
==============================
Iteration 2
Current scale = 1.0375000000000005
Pressure = 45258.803200
New scale = 1.0475000000000005
==============================
Iteration 3
Current scale = 1.0475000000000005
Pressure = 13956.376400
New scale = 1.0575000000000006
==============================
Iteration 4
Current scale = 1.0575000000000006
Pressure = -10610.837390
Step reduced to 0.005
New scale = 1.0525000000000007
==============================
Iteration 5
Current scale = 1.0525000000000007
Pressure = 19564.209600
Step reduced to 0.0025
New scale = 1.0550000000000006
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/1bda2dcd-4327-40a9-bc8c-a220fae95539/NbN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/1bda2dcd-4327-40a9-bc8c-a220fae95539/NbN/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 5
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
    2800 |        1 |        0 |        1
    3200 |        0 |        1 |        1
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2889.21 K
Uncertainty = 14382.67 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2889.2136659999996 14411.435896579924
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 0 1 1
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0275000000000005
==============================
Iteration 1
Current scale = 1.0275000000000005
Pressure = 24398.969830
New scale = 1.0375000000000005
==============================
Iteration 2
Current scale = 1.0375000000000005
Pressure = -46263.625600
Step reduced to 0.005
New scale = 1.0325000000000006
==============================
Iteration 3
Current scale = 1.0325000000000006
Pressure = -48429.744100
New scale = 1.0275000000000007
==============================
Iteration 4
Current scale = 1.0275000000000007
Pressure = -28569.530290
New scale = 1.0225000000000009
==============================
Iteration 5
Current scale = 1.0225000000000009
Pressure = 11872.980234
Step reduced to 0.0025
New scale = 1.0250000000000008
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0250000000000008
==============================
Iteration 1
Current scale = 1.0250000000000008
Pressure = -13649.665674
Step reduced to 0.005
New scale = 1.020000000000001
==============================
Iteration 2
Current scale = 1.020000000000001
Pressure = 47426.351200
Step reduced to 0.0025
New scale = 1.0225000000000009
==============================
Iteration 3
Current scale = 1.0225000000000009
Pressure = 16712.773740
New scale = 1.0250000000000008
==============================
Iteration 4
Current scale = 1.0250000000000008
Pressure = -8542.240474
Step reduced to 0.00125
New scale = 1.0237500000000008
==============================
Iteration 5
Current scale = 1.0237500000000008
Pressure = 18084.838470
Step reduced to 0.000625
New scale = 1.024375000000001
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.024375000000001
==============================
Iteration 1
Current scale = 1.024375000000001
Pressure = -7942.353941
Step reduced to 0.005
New scale = 1.019375000000001
==============================
Iteration 2
Current scale = 1.019375000000001
Pressure = 61541.066500
Step reduced to 0.0025
New scale = 1.021875000000001
==============================
Iteration 3
Current scale = 1.021875000000001
Pressure = 30551.557620
New scale = 1.024375000000001
==============================
Iteration 4
Current scale = 1.024375000000001
Pressure = -10347.856110
Step reduced to 0.00125
New scale = 1.023125000000001
==============================
Iteration 5
Current scale = 1.023125000000001
Pressure = 13685.389391
Step reduced to 0.000625
New scale = 1.023750000000001
Now running full trajectory...
Completed!
==============================
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.0550000000000006
==============================
Iteration 1
Current scale = 1.0550000000000006
Pressure = 18381.905000
New scale = 1.0650000000000006
==============================
Iteration 2
Current scale = 1.0650000000000006
Pressure = -6715.438320
Step reduced to 0.005
New scale = 1.0600000000000007
==============================
Iteration 3
Current scale = 1.0600000000000007
Pressure = 20429.983650
Step reduced to 0.0025
New scale = 1.0625000000000007
==============================
Iteration 4
Current scale = 1.0625000000000007
Pressure = 4997.195800
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0625000000000007
==============================
Iteration 1
Current scale = 1.0625000000000007
Pressure = 894.452300
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0625000000000007
==============================
Iteration 1
Current scale = 1.0625000000000007
Pressure = -13268.608300
Step reduced to 0.005
New scale = 1.0575000000000008
==============================
Iteration 2
Current scale = 1.0575000000000008
Pressure = -11443.917680
New scale = 1.0525000000000009
==============================
Iteration 3
Current scale = 1.0525000000000009
Pressure = 18534.848690
Step reduced to 0.0025
New scale = 1.0550000000000008
==============================
Iteration 4
Current scale = 1.0550000000000008
Pressure = 16465.633200
New scale = 1.0575000000000008
==============================
Iteration 5
Current scale = 1.0575000000000008
Pressure = 9098.264800
New scale = 1.0600000000000007
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/1bda2dcd-4327-40a9-bc8c-a220fae95539/NbN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/1bda2dcd-4327-40a9-bc8c-a220fae95539/NbN/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 5
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 |        4 |        0 |        4
    3200 |        0 |        4 |        4
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2996.70 K
Uncertainty = 106.74 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2997.6299387202926 106.76718474478510
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 0 4 4
3600 0 1 1
 current fit
           1   2997.6299387202926        106.76718474478510     
 possibilities:
 current fit
           0   2997.6299387202926        106.76718474478510     
 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  -10.160489        0.129145          1003.290199  11.357732            -420.584949   0.00000016    up          5.820e-11           Pm (6)     
1500/1  -10.086127        0.194384          1510.111370  11.502639            -7533.461508  0.00000027    up          1.100e-08           P1 (1)     
2000/1  -10.010397        0.259592          2016.697450  11.603736            993.886751    -0.00000074   down        1.680e-09           P1 (1)     
2800/1  -9.794566         0.356564          2770.042805  11.905769            17779.170505  -0.00000900   down        1.440e-08                      
2800/2  -9.659379         0.356575          2770.124920  12.415913            -3618.610900  0.00000052    up          1.510e-07           P1 (1)     
2800/3  -9.753632         0.362707          2817.762450  12.047641            1771.771725   -0.00001100   down        2.960e-08           P1 (1)     
2800/4  -9.769146         0.357538          2777.609655  12.169346            -238.609158   0.00000033    up          8.470e-08           P1 (1)     
3200/1  -9.288175         0.410621          3189.992935  14.783068            -440.114985   0.00001137    up          6.480e-05           P1 (1)     
3200/2  -9.290509         0.411978          3200.535680  14.782510            -99.654140    0.00000976    up          5.370e-05           P1 (1)     
3200/3  -9.281469         0.404886          3145.436880  14.714419            4087.389695   0.00001185    up          4.080e-05           P1 (1)     
3200/4  -9.279601         0.414987          3223.915130  14.766524            -2642.241264  0.00001210    up          4.150e-05           P1 (1)     
3600/1  -9.197090         0.468873          3642.536080  15.119544            -1846.850248  0.00001369    up          6.060e-05           P1 (1)     
500/1   -10.227837        0.063706          494.915133   11.252602            -1536.935861  -0.00000007   down        3.680e-09           P-6m2 (187)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/1bda2dcd-4327-40a9-bc8c-a220fae95539/NbN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/1bda2dcd-4327-40a9-bc8c-a220fae95539/NbN/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 5
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 |        4 |        0 |        4
    3200 |        0 |        4 |        4
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2997.13 K
Uncertainty = 106.95 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/1bda2dcd-4327-40a9-bc8c-a220fae95539/NbN/Dir_lammps/cost_table.out
Collected 73 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 13
Total log files (incl. subruns)  = 73
Total wall time                 = 28:04:36
Total seconds                  = 101076
Total GPU hours                = 28.08
====================================

=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 2997.132464689787
STD_LMP = 106.94893890425267
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -9.74190521
  PBE_energy_eV_per_atom = -9.89683706
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -9.29232990
  PBE_energy_eV_per_atom = -9.47823104
DH_LMP_raw_PBE = 0.44957531 eV/atom
DH_LMP_PBE = 0.36282775 eV/atom
DH_PBE = 0.33185846 eV/atom
Cp_solid_PBE = 2.03289116e-04 eV/atom/K
Cp_liquid_PBE = 2.30448698e-04 eV/atom/K
Cp_avg_PBE = 2.16868907e-04 eV/atom/K
DeltaT_PBE = 400.00 K
DH_raw_PBE = 0.41860602 eV/atom
MT_PBE = 2741.31114886 K
Submitted POSCAR 
Nb1 N1
1.0
   2.9720474900000000    0.0000000800000000    0.0000000000000000
  -1.4860246800000001    2.5738686000000000    0.0000000000000000
   0.0000000000000000    0.0000000000000000    2.8996748700000001
Nb N
1 1
direct
   0.3333330500000000    0.6666669400000000    0.5000000000000000 Nb
  -0.0000000500000000    0.0000000600000000   -0.0000000000000000 N

Returned Output Files

No output files have been received yet.