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Job 1e8a875b-f38b-4671-8d6b-63066317207c

Job Information

Name
TaN
MLP
MatterSim-v1.0.0-5M
Space group
P-62m (189)
Materials Project
mp-aaaaabxf
Status
Completed
Worker
sc036-1864407
Created
20260925 17:46:07
Updated
20261015 15:09:05

Melting Temperature

uMLIP: 2598 +/- 110 K
PBE-corrected MT: 2477 ± 107 K
R2SCAN-corrected MT: 2614 ± 122 K
Reported uncertainties are propagated standard errors from the solid/liquid enthalpy sampling and the uncorrected melting-temperature uncertainty.
The fit figure below shows the trajectory counts at each temperature and the MPFit result.

Melting Temperature Fit

Download MPFit Figure
MPFit

Melting Thermodynamics

Method / sample set ΔH ΔS estimate
uMLIP (PBE sample set)
0.37036 ± 0.0305 eV/atom
35.7343 ± 2.94 kJ/mol of atoms
0.000142532 ± 1.32e-05 eV/(atom K)
13.7522 ± 1.27 J/(mol of atoms K)
PBE
0.353103 ± 0.0311 eV/atom
34.0692 ± 3 kJ/mol of atoms
Inherited from matched uMLIP estimate
13.7522 ± 1.27 J/(mol of atoms K)
uMLIP (R2SCAN sample set)
0.393662 ± 0.0333 eV/atom
37.9826 ± 3.21 kJ/mol of atoms
0.0001515 ± 1.43e-05 eV/(atom K)
14.6175 ± 1.38 J/(mol of atoms K)
R2SCAN
0.395982 ± 0.0401 eV/atom
38.2064 ± 3.87 kJ/mol of atoms
Inherited from matched uMLIP estimate
14.6175 ± 1.38 J/(mol of atoms K)

ΔH is the liquid-minus-solid value reported by the existing correction workflow. Each uMLIP row uses the sample set matched to that DFT method. Uncertainties are standard errors; — means unavailable.

ΔS is estimated as ΔHuMLIP/Tm,uMLIP. Its propagated uncertainty assumes these two quantities are independent. The current PBE/R2SCAN correction inherits this entropy estimate; it is not an independently calculated DFT entropy.

Reported heat-capacity estimates

Sample set Cp,solid Cp,liquid
uMLIP (PBE sample set)
— J/(mol of atoms K)
— eV/(atom K)
— J/(mol of atoms K)
— eV/(atom K)
uMLIP (R2SCAN sample set)
— J/(mol of atoms K)
— eV/(atom K)
— J/(mol of atoms K)
— eV/(atom K)

Values reported in SLUSCHI.out by the correction workflow. These are uMLIP potential-energy–temperature slopes for the PBE/R2SCAN sample sets, not full thermodynamic heat capacities or independent DFT heat capacities. The workflow may substitute the other phase's slope when one is unavailable. Uncertainties are not reported; — means unavailable.

uMLIP volumes at melting

Vsolid [ų/atom] Vliquid [ų/atom] ΔV [ų/atom]
— — —
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 = 14
*** Generate a supercell from the current unitcell ***
The supercell is:
  -1.0100000000790033E-006  -9.0213786799999998        11.658991000000000     
  -10.416992510000000       -9.0213786799999998       -5.8294955000000002     
   10.416990490000000       -9.0213786799999998       -5.8294955000000002     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    14.742    14.963    14.963    88.246    86.512    86.512
In UNIT-cell, number of atoms:    3    3 total:     6
Inverse Matrix is:
   0.0000000000000000       -4.7998503214675761E-002   4.7998503214675761E-002
  -3.6949267418772559E-002  -3.6949262045038685E-002  -3.6949272792506434E-002
   5.7180476995536474E-002  -2.8590238497768237E-002  -2.8590238497768237E-002
In SUPER-cell, number of atoms:  144  144 total:  288
POSCAR_STRCT atoms = 288
Accepted radius = 14 with 288 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/1e8a875b-f38b-4671-8d6b-63066317207c/Ta3N3/Dir_lammps
['Ta', 'N']
elements: ['Ta', 'N']
counts: [144, 144]
solid atom IDs: 1:288
liquid atom IDs: 289:576
Original Tm = 1000.0
New temp      = 500
New temp_end  = 2000
500, 2000, 1
Adaptive temp step = 500
500 K: 0/1 resolved; 0/5 attempts
Starting NEW trajectory 500/1, step_param=1000
Pressure trial 1: scale=1.0
Pressure = -9990.70976
Pressure trial 2: scale=0.995
Pressure = 24383.9983
Pressure trial 3: scale=0.9974999999999999
Pressure = 6812.538674
Pressure trial 4: scale=0.9999999999999999
Pressure = -9990.67954
Pressure trial 5: scale=0.9987499999999999
Pressure = -1694.34059
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
500 K: 1/1 resolved; 1/5 attempts
1000 K: 0/1 resolved; 0/5 attempts
Starting NEW trajectory 1000/1, step_param=1000
Pressure trial 1: scale=0.9987499999999999
Pressure = 26434.1047
Pressure trial 2: scale=1.0087499999999998
Pressure = -45145.3523
Pressure trial 3: scale=1.00375
Pressure = -10649.87551
Pressure trial 4: scale=0.9987499999999999
Pressure = 26041.2092
Pressure trial 5: scale=1.00125
Pressure = 7641.7246
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
1000 K: 1/1 resolved; 1/5 attempts
1500 K: 0/1 resolved; 0/5 attempts
Starting NEW trajectory 1500/1, step_param=1000
Pressure trial 1: scale=1.00125
Pressure = 78739.0372
Pressure trial 2: scale=1.01125
Pressure = 17471.21291
Pressure trial 3: scale=1.02125
Pressure = -38949.1095
Pressure trial 4: scale=1.01625
Pressure = -5237.15412
Pressure trial 5: scale=1.0112500000000002
Pressure = 19342.642993
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
1500 K: 1/1 resolved; 1/5 attempts
2000 K: 0/1 resolved; 0/5 attempts
Starting NEW trajectory 2000/1, step_param=1000
Pressure trial 1: scale=1.0112500000000002
Pressure = 87606.7594
Pressure trial 2: scale=1.0212500000000002
Pressure = 25203.24438
Pressure trial 3: scale=1.0312500000000002
Pressure = -15013.263361
Pressure trial 4: scale=1.0262500000000003
Pressure = 6859.20985
Pressure trial 5: scale=1.0287500000000003
Pressure = -7308.81616
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
2000 K: 1/1 resolved; 1/5 attempts
500, 500, 1
Adaptive temp step = 100
500 K: 1/1 resolved; 1/5 attempts
Wrote summary.csv and summary.out for 4 trajectories
Wrote phase_pred.csv: {'solid': 4}
Wrote jobs_results.out (resolved only); 0 unresolved trajectories
---------------------------------------------
    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 = 6607.06 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6632.5946056737812
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 K: 0/1 resolved; 0/5 attempts
Starting NEW trajectory 2800/1, step_param=1000
Pressure trial 1: scale=1.0287500000000003
Pressure = 47266.2228
Pressure trial 2: scale=1.0387500000000003
Pressure = 3327.89579
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: liquid
2800 K: 1/1 resolved; 1/5 attempts
Wrote summary.csv and summary.out for 5 trajectories
Wrote phase_pred.csv: {'solid': 4, 'liquid': 1}
Wrote jobs_results.out (resolved only); 0 unresolved trajectories
---------------------------------------------
    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 = 10834.44 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10783.100610569058
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 K: 0/1 resolved; 0/5 attempts
Starting NEW trajectory 2400/1, step_param=1000
Pressure trial 1: scale=1.0287500000000003
Pressure = 25871.66248
Pressure trial 2: scale=1.0387500000000003
Pressure = -20592.70036
Pressure trial 3: scale=1.0337500000000004
Pressure = -860.516872
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
2400 K: 1/1 resolved; 1/5 attempts
Wrote summary.csv and summary.out for 6 trajectories
Wrote phase_pred.csv: {'solid': 5, 'liquid': 1}
Wrote jobs_results.out (resolved only); 0 unresolved trajectories
---------------------------------------------
    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 = 10432.07 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2452.1437833000000 10421.345731603069
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 K: 1/4 resolved; 1/8 attempts
Starting NEW trajectory 2400/2, step_param=1100
Pressure trial 1: scale=1.0337500000000004
Pressure = 7295.98799
Pressure trial 2: scale=1.0437500000000004
Pressure = -30604.7115
Pressure trial 3: scale=1.0387500000000005
Pressure = -8148.35003
Pressure trial 4: scale=1.0337500000000006
Pressure = 2297.80807
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
2400 K: 2/4 resolved; 2/8 attempts
Starting NEW trajectory 2400/3, step_param=1200
Pressure trial 1: scale=1.0337500000000006
Pressure = -3160.52452
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
2400 K: 3/4 resolved; 3/8 attempts
Starting NEW trajectory 2400/4, step_param=1300
Pressure trial 1: scale=1.0337500000000006
Pressure = 2111.918987
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
2400 K: 4/4 resolved; 4/8 attempts
2800, 2800, 4
Adaptive temp step = 100
2800 K: 1/4 resolved; 1/8 attempts
Starting NEW trajectory 2800/2, step_param=1100
Pressure trial 1: scale=1.0387500000000003
Pressure = -1809.858399
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: liquid
2800 K: 2/4 resolved; 2/8 attempts
Starting NEW trajectory 2800/3, step_param=1200
Pressure trial 1: scale=1.0387500000000003
Pressure = 10360.68683
Pressure trial 2: scale=1.0487500000000003
Pressure = -24386.60376
Pressure trial 3: scale=1.0437500000000004
Pressure = -9529.54404
Pressure trial 4: scale=1.0387500000000005
Pressure = 1076.29039
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: liquid
2800 K: 3/4 resolved; 3/8 attempts
Starting NEW trajectory 2800/4, step_param=1300
Pressure trial 1: scale=1.0387500000000005
Pressure = 9333.49973
Pressure trial 2: scale=1.0487500000000005
Pressure = -22116.3771
Pressure trial 3: scale=1.0437500000000006
Pressure = -7631.89441
Pressure trial 4: scale=1.0387500000000007
Pressure = 1358.14063
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: liquid
2800 K: 4/4 resolved; 4/8 attempts
Wrote summary.csv and summary.out for 12 trajectories
Wrote phase_pred.csv: {'solid': 8, 'liquid': 4}
Wrote jobs_results.out (resolved only); 0 unresolved trajectories
---------------------------------------------
    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          = 2598.46 K
Uncertainty = 108.99 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2598.3713078088758 109.39247715149894
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   2598.3713078088758        109.39247715149894     
 possibilities:
 current fit
           0   2598.3713078088758        109.39247715149894     
 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     phase   left_phase  right_phase  left_D [cm^2/s]  right_D [cm^2/s]  phase_reason                last_md_step  phase_check
1000/1  -11.056402        0.128246          993.883193   11.852734            -1973.006592   0.00000031    up          0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   9.51679984e-09    Both original halves agree  11100         RESOLVED   
1500/1  -10.910212        0.195189          1512.676845  11.976760            16366.532000   -0.00000883   down        1.84886397e-09      P1 (1)  solid   solid       solid        0.00000000e+00   8.65461778e-09    Both original halves agree  11100         RESOLVED   
2000/1  -10.720823        0.260576          2019.409530  12.485802            8131.362941    -0.00000946   down        8.61002841e-07      P1 (1)  solid   solid       solid        0.00000000e+00   1.73667844e-06    Both original halves agree  11100         RESOLVED   
2400/1  -10.723551        0.312583          2422.450160  12.497049            -4533.968467   -0.00000603   down        7.72380505e-07      P1 (1)  solid   solid       solid        5.32612115e-08   1.40783707e-06    Both original halves agree  31100         RESOLVED   
2400/2  -10.634192        0.309128          2395.673890  12.794098            -14813.000525  -0.00000445   down        1.17116269e-06      P1 (1)  solid   solid       solid        6.04194319e-09   2.33628343e-06    Both original halves agree  21200         RESOLVED   
2400/3  -10.658053        0.309849          2401.265770  12.694294            -9340.962745   -0.00000538   down        6.30251998e-08      P1 (1)  solid   solid       solid        0.00000000e+00   2.50968716e-07    Both original halves agree  21300         RESOLVED   
2400/4  -10.614760        0.310702          2407.876270  12.797136            6096.831928    -0.00000873   down        1.52085954e-06      P1 (1)  solid   solid       solid        0.00000000e+00   2.67484880e-06    Both original halves agree  11400         RESOLVED   
2800/1  -10.280550        0.362856          2812.055360  14.422372            -11816.198928  0.00001027    up          2.01981639e-05      P1 (1)  liquid  liquid      liquid       1.95656136e-05   2.08307143e-05    Both original halves agree  21100         RESOLVED   
2800/2  -10.289800        0.360844          2796.463670  14.355761            -1890.771577   0.00000989    up          2.23311595e-05      P1 (1)  liquid  liquid      liquid       2.53832909e-05   1.92790281e-05    Both original halves agree  21200         RESOLVED   
2800/3  -10.276856        0.362299          2807.740445  14.447450            -2170.659231   0.00001106    up          2.17070328e-05      P1 (1)  liquid  liquid      liquid       2.52427980e-05   1.81712676e-05    Both original halves agree  21300         RESOLVED   
2800/4  -10.293333        0.363567          2817.572010  14.288902            1791.956333    0.00000400    up          3.24301134e-05      P1 (1)  liquid  liquid      liquid       3.87287817e-05   2.61314451e-05    Both original halves agree  31400         RESOLVED   
500/1   -11.126183        0.065047          504.103639   11.715078            995.195858     0.00000004    up          0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11100         RESOLVED   
======================================================================================================================================================
Wrote summary.csv and summary.out for 12 trajectories
Wrote phase_pred.csv: {'solid': 8, 'liquid': 4}
Wrote jobs_results.out (resolved only); 0 unresolved trajectories
---------------------------------------------
    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          = 2598.43 K
Uncertainty = 108.71 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/1e8a875b-f38b-4671-8d6b-63066317207c/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                 = 4:01:28
Total seconds                  = 14488
Total GPU hours                = 4.02
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 8
MT_LMP = 2598.433575118503
STD_LMP = 108.70931296464771
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -10.66302804
  PBE_energy_eV_per_atom = -10.67292403
  N_solid_PBE = 4
  SEM_lammps_solid_PBE = 3.00009006e-02 eV/atom
  SEM_PBE_solid = 3.02473080e-02 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -10.29266849
  PBE_energy_eV_per_atom = -10.31982141
  N_liquid_PBE = 4
  SEM_lammps_liquid_PBE = 5.52068441e-03 eV/atom
  SEM_PBE_liquid = 7.40739819e-03 eV/atom
DH_LMP_raw_PBE = 0.37035955 eV/atom
DH_LMP_PBE = 0.37035955 eV/atom
DH_PBE = 0.35310262 eV/atom
STD_DH_LMP_PBE = 3.05046225e-02 eV/atom
STD_DH_PBE = 3.11411173e-02 eV/atom
COV_DH_PBE_LMP = 9.43962671e-04 (eV/atom)^2
DH_raw_PBE = 0.35310262 eV/atom
MT_PBE = 2477.35939913 K
STD_PBE = 107.29548002 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 5
MT_LMP = 2598.433575118503
STD_LMP = 108.70931296464771
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -10.68365503
  R2SCAN_energy_eV_per_atom = -29.60783511
  N_solid_R2SCAN = 3
  SEM_lammps_solid_R2SCAN = 3.08084745e-02 eV/atom
  SEM_R2SCAN_solid = 3.49156453e-02 eV/atom
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -10.28999332
  R2SCAN_energy_eV_per_atom = -29.21185353
  N_liquid_R2SCAN = 2
  SEM_lammps_liquid_R2SCAN = 1.26868924e-02 eV/atom
  SEM_R2SCAN_liquid = 1.98137252e-02 eV/atom
DH_LMP_raw_R2SCAN = 0.39366172 eV/atom
DH_LMP_R2SCAN = 0.39366172 eV/atom
DH_R2SCAN = 0.39598158 eV/atom
STD_DH_LMP_R2SCAN = 3.33184534e-02 eV/atom
STD_DH_R2SCAN = 4.01458092e-02 eV/atom
COV_DH_R2SCAN_LMP = 1.32698840e-03 (eV/atom)^2
DH_raw_R2SCAN = 0.39598158 eV/atom
MT_R2SCAN = 2613.74623493 K
STD_R2SCAN = 121.66734188 K
=== DFT corrections end ===
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.