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Job 3856af05-8c4a-443b-ae82-2211908f33cc

Job Information

Name
TaN
MLP
Allegro-OAM-L
Space group
Space group: tol=0.02: P1 (1) tol=0.05: P1 (1) tol=0.1: P1 (1) tol=0.2: P1 (1) tol=0.5: P1 (1) tol=1.0: None Symmetrized lattice: [[1.13521896e+01 0.00000000e+00 0.00000000e+00] [7.37801712e-16 1.20492164e+01 0.00000000e+00] [1.47329039e-15 1.47329039e-15 2.40606579e+01]]
Materials Project
mp-aaaaabxf
Status
Completed
Worker
sc061-328450
Created
20260731 11:46:02
Updated
20260813 15:40:37

Melting Temperature

uMLIP: 2599 +/- 109 K
PBE Correction: 2485 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:
   1.0100000000790033E-006   9.0213786799999998        5.8294955000000002     
  -7.8127441300000005       -4.5106893399999999        5.8294955000000002     
   7.8127431200000004       -4.5106893399999999        5.8294955000000002     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    10.741    10.741    10.741    93.334    93.334    93.334
In UNIT-cell, number of atoms:    3    3 total:     6
Inverse Matrix is:
   0.0000000000000000       -6.3998004286234339E-002   6.3998004286234339E-002
   7.3898534837545118E-002  -3.6949260253794046E-002  -3.6949274583751066E-002
   5.7180476995536460E-002   5.7180476995536460E-002   5.7180476995536460E-002
In SUPER-cell, number of atoms:   54   54 total:  108
POSCAR_STRCT atoms = 108
Accepted radius = 11 with 108 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/3856af05-8c4a-443b-ae82-2211908f33cc/Ta3N3/Dir_lammps
['Ta', 'N']
elements: ['Ta', 'N']
counts: [54, 54]
solid atom IDs: 1:108
liquid atom IDs: 109:216
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 = -17041.571800
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 22676.344960
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = 2494.625834
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.9974999999999999
==============================
Iteration 1
Current scale = 0.9974999999999999
Pressure = 31428.370800
New scale = 1.0074999999999998
==============================
Iteration 2
Current scale = 1.0074999999999998
Pressure = -53402.918200
Step reduced to 0.005
New scale = 1.0025
==============================
Iteration 3
Current scale = 1.0025
Pressure = -13502.569332
New scale = 0.9974999999999999
==============================
Iteration 4
Current scale = 0.9974999999999999
Pressure = 31427.922300
Step reduced to 0.0025
New scale = 0.9999999999999999
==============================
Iteration 5
Current scale = 0.9999999999999999
Pressure = 7517.758120
New scale = 1.0025
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0025
==============================
Iteration 1
Current scale = 1.0025
Pressure = 83209.906500
New scale = 1.0125
==============================
Iteration 2
Current scale = 1.0125
Pressure = 6792.234400
New scale = 1.0225
==============================
Iteration 3
Current scale = 1.0225
Pressure = -56847.305100
Step reduced to 0.005
New scale = 1.0175
==============================
Iteration 4
Current scale = 1.0175
Pressure = -35622.347440
New scale = 1.0125000000000002
==============================
Iteration 5
Current scale = 1.0125000000000002
Pressure = 24134.228810
Step reduced to 0.0025
New scale = 1.0150000000000001
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = 59891.664600
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = 10045.278100
New scale = 1.0350000000000001
==============================
Iteration 3
Current scale = 1.0350000000000001
Pressure = -19620.182240
Step reduced to 0.005
New scale = 1.0300000000000002
==============================
Iteration 4
Current scale = 1.0300000000000002
Pressure = -4023.842010
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/3856af05-8c4a-443b-ae82-2211908f33cc/Ta3N3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/3856af05-8c4a-443b-ae82-2211908f33cc/Ta3N3/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 = 6628.88 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6620.6318078171589
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: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 34390.503300
New scale = 1.0400000000000003
==============================
Iteration 2
Current scale = 1.0400000000000003
Pressure = -4757.065300
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/3856af05-8c4a-443b-ae82-2211908f33cc/Ta3N3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/3856af05-8c4a-443b-ae82-2211908f33cc/Ta3N3/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 1
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2050.41 K
Uncertainty = 10813.43 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10806.585062594553
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2400.0000000000000 K
2400, 2400, 1
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1000 ...
Using closest available scale or default: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 11347.550625
New scale = 1.0400000000000003
==============================
Iteration 2
Current scale = 1.0400000000000003
Pressure = -38820.949300
Step reduced to 0.005
New scale = 1.0350000000000004
==============================
Iteration 3
Current scale = 1.0350000000000004
Pressure = -1555.825630
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/3856af05-8c4a-443b-ae82-2211908f33cc/Ta3N3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/3856af05-8c4a-443b-ae82-2211908f33cc/Ta3N3/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
    2400 |        1 |        0 |        1
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2452.14 K
Uncertainty = 10425.39 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2452.1437833000000 10431.720087919788
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 1 0 1
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
2400, 2400, 4
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1100 ...
Using scale from current temperature folder: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = -356.735000
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = -3125.288890
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = -8689.753980
Step reduced to 0.005
New scale = 1.0300000000000005
==============================
Iteration 2
Current scale = 1.0300000000000005
Pressure = 10498.800300
Step reduced to 0.0025
New scale = 1.0325000000000004
==============================
Iteration 3
Current scale = 1.0325000000000004
Pressure = 15273.510858
New scale = 1.0350000000000004
==============================
Iteration 4
Current scale = 1.0350000000000004
Pressure = 894.420590
Converged!
Now running full trajectory...
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0400000000000003
==============================
Iteration 1
Current scale = 1.0400000000000003
Pressure = -13391.394820
Step reduced to 0.005
New scale = 1.0350000000000004
==============================
Iteration 2
Current scale = 1.0350000000000004
Pressure = 5640.072760
Step reduced to 0.0025
New scale = 1.0375000000000003
==============================
Iteration 3
Current scale = 1.0375000000000003
Pressure = 9948.790230
New scale = 1.0400000000000003
==============================
Iteration 4
Current scale = 1.0400000000000003
Pressure = 478.194225
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0400000000000003
==============================
Iteration 1
Current scale = 1.0400000000000003
Pressure = 11424.407890
New scale = 1.0500000000000003
==============================
Iteration 2
Current scale = 1.0500000000000003
Pressure = -26268.529270
Step reduced to 0.005
New scale = 1.0450000000000004
==============================
Iteration 3
Current scale = 1.0450000000000004
Pressure = -9493.116790
New scale = 1.0400000000000005
==============================
Iteration 4
Current scale = 1.0400000000000005
Pressure = -3422.977194
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0400000000000005
==============================
Iteration 1
Current scale = 1.0400000000000005
Pressure = 25902.420690
New scale = 1.0500000000000005
==============================
Iteration 2
Current scale = 1.0500000000000005
Pressure = -32684.983130
Step reduced to 0.005
New scale = 1.0450000000000006
==============================
Iteration 3
Current scale = 1.0450000000000006
Pressure = -15015.759579
New scale = 1.0400000000000007
==============================
Iteration 4
Current scale = 1.0400000000000007
Pressure = -3553.241835
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/3856af05-8c4a-443b-ae82-2211908f33cc/Ta3N3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/3856af05-8c4a-443b-ae82-2211908f33cc/Ta3N3/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 8
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
    2400 |        4 |        0 |        4
    2800 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2598.34 K
Uncertainty = 109.08 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2599.2201313771279 108.84915238974789
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 0 4 4
 current fit
           1   2599.2201313771279        108.84915238974789     
 possibilities:
 current fit
           0   2599.2201313771279        108.84915238974789     
 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  -11.136083        0.128354          997.610414   11.681261            5094.892130    0.00000023    up          6.190e-09           P1 (1)
1500/1  -11.007543        0.194168          1509.139200  12.009233            -32222.509050  0.00000376    up          8.360e-09           P1 (1)
2000/1  -10.762962        0.263149          2045.274435  12.429305            -1994.895430   -0.00001151   down        6.430e-07           P1 (1)
2400/1  -10.727968        0.315020          2448.438365  12.408208            6074.816598    -0.00002033   down        1.480e-07           P1 (1)
2400/2  -10.706913        0.309287          2403.877505  12.462596            11670.827335   -0.00001397   down        1.060e-06           P1 (1)
2400/3  -10.764939        0.315170          2449.598290  12.424254            -20904.374365  -0.00002830   down        7.340e-07           P1 (1)
2400/4  -10.633474        0.311259          2419.202330  12.704674            7108.275995    -0.00000734   down        1.070e-06           P1 (1)
2800/1  -10.351124        0.351958          2735.529520  13.756719            16192.663030   0.00001610    up          1.830e-05           P1 (1)
2800/2  -10.368733        0.357339          2777.354870  13.586927            23056.223680   0.00001676    up          7.290e-06           P1 (1)
2800/3  -10.322196        0.364794          2835.294035  14.158191            -1598.185180   0.00001099    up          2.610e-05           P1 (1)
2800/4  -10.346545        0.357897          2781.692695  13.923435            4473.522885    0.00001181    up          1.910e-05           P1 (1)
500/1   -11.206917        0.064950          504.813960   11.580606            1585.582178    -0.00000014   down        4.370e-09           P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/3856af05-8c4a-443b-ae82-2211908f33cc/Ta3N3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/3856af05-8c4a-443b-ae82-2211908f33cc/Ta3N3/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 8
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
    2400 |        4 |        0 |        4
    2800 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2598.69 K
Uncertainty = 108.80 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/3856af05-8c4a-443b-ae82-2211908f33cc/Ta3N3/Dir_lammps/cost_table.out
Collected 52 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 12
Total log files (incl. subruns)  = 52
Total wall time                 = 19:30:26
Total seconds                  = 70226
Total GPU hours                = 19.51
====================================

=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 2598.6878895439195
STD_LMP = 108.80144961507953
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -10.71808843
  PBE_energy_eV_per_atom = -10.69132504
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -10.34151343
  PBE_energy_eV_per_atom = -10.32636381
DH_LMP_raw_PBE = 0.37657500 eV/atom
DH_LMP_PBE = 0.26571748 eV/atom
DH_PBE = 0.25410371 eV/atom
Cp_solid_PBE = 2.77143791e-04 eV/atom/K
Cp_liquid_PBE = 2.77143791e-04 eV/atom/K
Cp_avg_PBE = 2.77143791e-04 eV/atom/K
DeltaT_PBE = 400.00 K
DH_raw_PBE = 0.36496123 eV/atom
MT_PBE = 2485.10645478 K
Submitted POSCAR 
Ta3 N3
1.0
   5.2084957500000000    0.0000000000000000    0.0000000000000000
  -2.6042473700000000    4.5106893399999999   -0.0000000000000000
   0.0000000000000000   -0.0000000000000000    2.9147477500000001
Ta N
3 3
direct
   0.0000000000000000   -0.0000000000000000    0.0000000000000000 Ta
   0.3333330000000000    0.6666670000000000    0.5000000000000000 Ta
   0.6666670000000000    0.3333330000000000    0.5000000000000000 Ta
   0.3923921700000000   -0.0000000000000000    0.0000000000000000 N
   0.6076078300000000    0.6076078300000000   -0.0000000000000000 N
  -0.0000000000000000    0.3923921700000000    0.0000000000000000 N

Returned Output Files

No output files have been received yet.