SLUSCHI Job d00fb4b3-7b75-48df-9ba7-a82bc9894780

Melting Temperature Fit

Melting Thermodynamics

Method / sample set	ΔH	ΔS estimate
uMLIP (PBE sample set)	0.498135 ± 0.0403 eV/atom 48.0627 ± 3.89 kJ/mol of atoms	0.000146542 ± 1.27e-05 eV/(atom K) 14.1391 ± 1.23 J/(mol of atoms K)
PBE	0.453391 ± 0.0399 eV/atom 43.7456 ± 3.85 kJ/mol of atoms	Inherited from matched uMLIP estimate 14.1391 ± 1.23 J/(mol of atoms K)
uMLIP (R2SCAN sample set)	0.498135 ± 0.0403 eV/atom 48.0627 ± 3.89 kJ/mol of atoms	0.000146542 ± 1.27e-05 eV/(atom K) 14.1391 ± 1.23 J/(mol of atoms K)
R2SCAN	0.480484 ± 0.0419 eV/atom 46.3597 ± 4.05 kJ/mol of atoms	Inherited from matched uMLIP estimate 14.1391 ± 1.23 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 ΔH_uMLIP/T_m,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	C_p,solid	C_p,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

V_solid [Å³/atom]	V_liquid [Å³/atom]	ΔV [Å³/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:
  -9.1806617703000004       -11.475827212900001        2.2951654427000001     
   0.0000000000000000        4.5903308850000002        13.770992655400001     
  -9.1806617703000004        11.475827212900001       -2.2951654427000001     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    14.874    14.516    14.874    84.400   103.774    95.600
In UNIT-cell, number of atoms:    8    8    8 total:    24
Inverse Matrix is:
  -5.4462304843593129E-002   0.0000000000000000       -5.4462304843593129E-002
  -4.0846728632546535E-002   1.3615576211639819E-002   4.0846728632546535E-002
   1.3615576210453360E-002   6.8077881054639716E-002  -1.3615576210453360E-002
In SUPER-cell, number of atoms:   64   64   64 total:  192
POSCAR_STRCT atoms = 192
Accepted radius = 14 with 192 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/d00fb4b3-7b75-48df-9ba7-a82bc9894780/Ta8Zr8C8/Dir_lammps
['Ta', 'Zr', 'C']
elements: ['Ta', 'Zr', 'C']
counts: [64, 64, 64]
solid atom IDs: 1:192
liquid atom IDs: 193:384
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 ...
Pressure trial 1: scale=1.0
Pressure = -6574.16057
Pressure trial 2: scale=0.995
Pressure = 15047.04958
Pressure trial 3: scale=0.9974999999999999
Pressure = 3634.374138
Production: extend in 10000-step blocks until resolved
Completed! Phase: solid
1000
Start running job (temp, id) 1000 1000 ...
Pressure trial 1: scale=0.9974999999999999
Pressure = 20183.9246
Pressure trial 2: scale=1.0074999999999998
Pressure = -24150.9253
Pressure trial 3: scale=1.0025
Pressure = -966.542215
Production: extend in 10000-step blocks until resolved
Completed! Phase: solid
1500
Start running job (temp, id) 1500 1000 ...
Pressure trial 1: scale=1.0025
Pressure = 33020.8916
Pressure trial 2: scale=1.0125
Pressure = -1188.119742
Production: extend in 10000-step blocks until resolved
Completed! Phase: solid
2000
Start running job (temp, id) 2000 1000 ...
Pressure trial 1: scale=1.0125
Pressure = 21963.85622
Pressure trial 2: scale=1.0225
Pressure = -16346.18106
Pressure trial 3: scale=1.0175
Pressure = 3466.98982
Production: extend in 10000-step blocks until resolved
Completed! Phase: solid
500, 500, 1
Adaptive temp step = 100
500
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 = 6627.73 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6632.5492629641794
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 ...
Pressure trial 1: scale=1.0175
Pressure = 29612.19704
Pressure trial 2: scale=1.0275
Pressure = -7628.505067
Pressure trial 3: scale=1.0225000000000002
Pressure = 6330.05937
Pressure trial 4: scale=1.0250000000000001
Pressure = 8264.54487
Pressure trial 5: scale=1.0275
Pressure = -3961.960479
Production: extend in 10000-step blocks until resolved
Completed! Phase: solid
Wrote summary.csv and summary.out for 5 trajectories
Wrote phase_pred.csv: {'solid': 5}
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 |        1 |        0 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2859.99 K
Uncertainty = 9739.98 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9728.7130317032716
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 ...
Pressure trial 1: scale=1.0275
Pressure = 21250.719
Pressure trial 2: scale=1.0375
Pressure = -1029.354299
Production: extend in 10000-step blocks until resolved
Completed! Phase: liquid
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
    2800 |        1 |        0 |        1
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2891.45 K
Uncertainty = 14269.06 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14254.250581905657
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 ...
Pressure trial 1: scale=1.0275
Pressure = 8110.03812
Pressure trial 2: scale=1.0375
Pressure = -15523.20768
Pressure trial 3: scale=1.0325000000000002
Pressure = -10363.07478
Pressure trial 4: scale=1.0275000000000003
Pressure = 5088.395434
Pressure trial 5: scale=1.0300000000000002
Pressure = 5576.839461
Production: extend in 10000-step blocks until resolved
Completed! Phase: solid
Wrote summary.csv and summary.out for 7 trajectories
Wrote phase_pred.csv: {'solid': 6, '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 |        1 |        0 |        1
    3200 |        1 |        0 |        1
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3278.76 K
Uncertainty = 13773.84 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3278.7642790000000 13781.051415713930
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 ...
Pressure trial 1: scale=1.0300000000000002
Pressure = -185.310057
Production: extend in 10000-step blocks until resolved
Completed! Phase: solid
Start running job (temp, id) 3200 1200 ...
Pressure trial 1: scale=1.0300000000000002
Pressure = 5353.730273
Pressure trial 2: scale=1.0400000000000003
Pressure = -25635.567944
Pressure trial 3: scale=1.0350000000000004
Pressure = -14414.50026
Pressure trial 4: scale=1.0300000000000005
Pressure = 5393.36625
Pressure trial 5: scale=1.0325000000000004
Pressure = 255.490228
Production: extend in 10000-step blocks until resolved
Completed! Phase: solid
Start running job (temp, id) 3200 1300 ...
Pressure trial 1: scale=1.0325000000000004
Pressure = 2457.63844
Production: extend in 10000-step blocks until resolved
Completed! Phase: solid
3600, 3600, 4
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1100 ...
Pressure trial 1: scale=1.0375
Pressure = -9970.289469
Pressure trial 2: scale=1.0325000000000002
Pressure = 5718.20451
Pressure trial 3: scale=1.0350000000000001
Pressure = -4030.17937
Production: extend in 10000-step blocks until resolved
Completed! Phase: liquid
Start running job (temp, id) 3600 1200 ...
Pressure trial 1: scale=1.0350000000000001
Pressure = 4693.47129
Production: extend in 10000-step blocks until resolved
Completed! Phase: liquid
Start running job (temp, id) 3600 1300 ...
Pressure trial 1: scale=1.0350000000000001
Pressure = 5156.90896
Pressure trial 2: scale=1.0450000000000002
Pressure = -23996.515582
Pressure trial 3: scale=1.0400000000000003
Pressure = -10516.00161
Pressure trial 4: scale=1.0350000000000004
Pressure = 6913.07498
Pressure trial 5: scale=1.0375000000000003
Pressure = 1355.62497
Production: extend in 10000-step blocks until resolved
Completed! Phase: liquid
Wrote summary.csv and summary.out for 13 trajectories
Wrote phase_pred.csv: {'solid': 9, '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
    2800 |        1 |        0 |        1
    3200 |        4 |        0 |        4
    3600 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3399.74 K
Uncertainty = 108.25 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3399.0525579517962 107.67684512059103
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   3399.0525579517962        107.67684512059103     
 possibilities:
 current fit
           0   3399.0525579517962        107.67684512059103     
 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              
1000/1  -10.232299        0.128727          998.471952   15.853941            -3576.596419  0.00000033    up          0.00000000e+00      P1 (1)  solid   solid       solid        7.80197396e-09   0.00000000e+00    Both original halves agree
1500/1  -10.167302        0.192298          1491.568605  15.896679            10542.814785  -0.00000535   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree
2000/1  -10.104297        0.257043          1993.760360  16.022789            14574.814555  -0.00001201   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree
2800/1  -9.946101         0.364723          2828.983265  16.603249            -4443.331033  -0.00003543   down        8.03510076e-07      P1 (1)  solid   solid       solid        0.00000000e+00   1.68198439e-06    Both original halves agree
3200/1  -9.895586         0.408558          3168.991380  16.630353            5551.732603   -0.00001649   down        8.01001920e-08      P1 (1)  solid   solid       solid        1.52850388e-08   9.63802320e-08    Both original halves agree
3200/2  -9.898947         0.416507          3230.651415  16.688489            1411.874944   -0.00001326   down        2.39250881e-08      P1 (1)  solid   solid       solid        2.30366660e-08   2.48135102e-08    Both original halves agree
3200/3  -9.884859         0.414417          3214.440805  16.731121            -2523.714909  -0.00001679   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree
3200/4  -9.896586         0.416525          3230.790620  16.690971            379.200009    -0.00001341   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree
3600/1  -9.532579         0.461895          3582.701450  17.425137            7344.201638   0.00000452    up          2.86153867e-05      P1 (1)  liquid  liquid      liquid       1.20166937e-05   4.44327481e-05    Both original halves agree
3600/2  -9.362474         0.459031          3560.486855  17.943386            -2962.236615  0.00001476    up          4.13988666e-05      P1 (1)  liquid  liquid      liquid       3.88529069e-05   4.39448263e-05    Both original halves agree
3600/3  -9.341951         0.463110          3592.129930  17.993396            -5291.293661  0.00000976    up          4.75447425e-05      P1 (1)  liquid  liquid      liquid       4.30542377e-05   5.20352473e-05    Both original halves agree
3600/4  -9.362528         0.459008          3560.311055  17.928361            726.838979    0.00000034    up          5.55572367e-05      P1 (1)  liquid  liquid      liquid       5.60510572e-05   5.50634161e-05    Both original halves agree
500/1   -10.298632        0.064941          503.720191   15.664502            -617.122618   -0.00000011   down        0.00000000e+00      P1 (1)  solid   solid       solid        6.22862648e-10   0.00000000e+00    Both original halves agree
======================================================================================================================================================
Wrote summary.csv and summary.out for 13 trajectories
Wrote phase_pred.csv: {'solid': 9, '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
    2800 |        1 |        0 |        1
    3200 |        4 |        0 |        4
    3600 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3399.27 K
Uncertainty = 107.75 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/d00fb4b3-7b75-48df-9ba7-a82bc9894780/Ta8Zr8C8/Dir_lammps/cost_table.out
Collected 52 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 13
Total log files (incl. subruns)  = 52
Total wall time                 = 3:00:06
Total seconds                  = 10806
Total GPU hours                = 3.00
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 8
MT_LMP = 3399.2693942554683
STD_LMP = 107.74853763573664
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -9.89140944
  PBE_energy_eV_per_atom = -9.93096944
  N_solid_PBE = 4
  SEM_lammps_solid_PBE = 3.66106998e-03 eV/atom
  SEM_PBE_solid = 4.79153679e-03 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -9.39327467
  PBE_energy_eV_per_atom = -9.47757828
  N_liquid_PBE = 4
  SEM_lammps_liquid_PBE = 4.01684756e-02 eV/atom
  SEM_PBE_liquid = 3.95653870e-02 eV/atom
DH_LMP_raw_PBE = 0.49813477 eV/atom
DH_LMP_PBE = 0.49813477 eV/atom
DH_PBE = 0.45339116 eV/atom
STD_DH_LMP_PBE = 4.03349707e-02 eV/atom
STD_DH_PBE = 3.98544686e-02 eV/atom
COV_DH_PBE_LMP = 1.60546975e-03 (eV/atom)^2
DH_raw_PBE = 0.45339116 eV/atom
MT_PBE = 3093.93921956 K
STD_PBE = 101.25308433 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 3399.2693942554683
STD_LMP = 107.74853763573664
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -9.89140944
  R2SCAN_energy_eV_per_atom = -27.21771501
  N_solid_R2SCAN = 4
  SEM_lammps_solid_R2SCAN = 3.66106998e-03 eV/atom
  SEM_R2SCAN_solid = 4.94325423e-03 eV/atom
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -9.39327467
  R2SCAN_energy_eV_per_atom = -26.73723058
  N_liquid_R2SCAN = 4
  SEM_lammps_liquid_R2SCAN = 4.01684756e-02 eV/atom
  SEM_R2SCAN_liquid = 4.16527334e-02 eV/atom
DH_LMP_raw_R2SCAN = 0.49813477 eV/atom
DH_LMP_R2SCAN = 0.49813477 eV/atom
DH_R2SCAN = 0.48048442 eV/atom
STD_DH_LMP_R2SCAN = 4.03349707e-02 eV/atom
STD_DH_R2SCAN = 4.19450350e-02 eV/atom
COV_DH_R2SCAN_LMP = 1.69056766e-03 (eV/atom)^2
DH_raw_R2SCAN = 0.48048442 eV/atom
MT_R2SCAN = 3278.82352934 K
STD_R2SCAN = 106.52269810 K
=== DFT corrections end ===

Submitted POSCAR

TaZrC | ATAT ROCKSALT_B1 precomputed SQS (a=0.5,0.5_b=0.5,0.5)
1.0
9.1806617703 4.5903308851 4.5903308851
-9.1806617703 4.5903308851 4.5903308851
-0.0000000000 -2.2951654426 2.2951654426
Ta Zr C
8 8 8
Cartesian
-2.2951654426 6.8854963277 9.1806617703
-0.0000000000 4.5903308851 9.1806617703
-0.0000000000 6.8854963277 11.4758272128
-6.8854963277 4.5903308851 6.8854963277
4.5903308851 2.2951654426 6.8854963277
4.5903308851 4.5903308851 9.1806617703
-2.2951654426 4.5903308851 6.8854963277
2.2951654426 2.2951654426 4.5903308851
2.2951654426 4.5903308851 6.8854963277
2.2951654426 6.8854963277 9.1806617703
-4.5903308851 2.2951654426 6.8854963277
-4.5903308851 4.5903308851 9.1806617703
6.8854963277 4.5903308851 6.8854963277
-2.2951654426 2.2951654426 4.5903308851
-0.0000000000 -0.0000000000 4.5903308851
-0.0000000000 2.2951654426 6.8854963277
-2.2951654426 2.2951654426 6.8854963277
-2.2951654426 4.5903308851 9.1806617703
0.0000000000 2.2951654426 4.5903308851
2.2951654426 2.2951654426 6.8854963277
2.2951654426 4.5903308851 9.1806617703
4.5903308851 2.2951654426 4.5903308851
4.5903308851 4.5903308851 6.8854963277
-0.0000000000 -0.0000000000 2.2951654426

Returned Output Files

No output files have been received yet.

Job d00fb4b3-7b75-48df-9ba7-a82bc9894780

Job Information

Melting Temperature

Melting Temperature Fit

Melting Thermodynamics

Reported heat-capacity estimates

uMLIP volumes at melting

Returned Output Files