SLUSCHI Job 652bdc11-82fc-44e7-b6eb-e30718959920

Melting Temperature Fit

Melting Thermodynamics

Method / sample set	ΔH	ΔS estimate
uMLIP (PBE sample set)	0.72186 ± 0.0336 eV/atom 69.6489 ± 3.24 kJ/mol of atoms	0.000212387 ± 1.19e-05 eV/(atom K) 20.4923 ± 1.15 J/(mol of atoms K)
PBE	0.698713 ± 0.0333 eV/atom 67.4156 ± 3.21 kJ/mol of atoms	Inherited from matched uMLIP estimate 20.4923 ± 1.15 J/(mol of atoms K)
uMLIP (R2SCAN sample set)	0.72186 ± 0.0336 eV/atom 69.6489 ± 3.24 kJ/mol of atoms	0.000212387 ± 1.19e-05 eV/(atom K) 20.4923 ± 1.15 J/(mol of atoms K)
R2SCAN	0.745362 ± 0.0355 eV/atom 71.9165 ± 3.42 kJ/mol of atoms	Inherited from matched uMLIP estimate 20.4923 ± 1.15 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:
   5.5212615999999999        0.0000000000000000       -12.750806030000000     
   11.962734139999998       -5.2054949199999996        4.7815522800000005     
  -4.6010496500000002       -13.013737299999999       -1.5938507800000004     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    13.895    13.895    13.895    88.492    91.508    88.492
In UNIT-cell, number of atoms:    1    1 total:     2
Inverse Matrix is:
   2.6316294444272768E-002   6.1920692475831512E-002  -2.4768276990332603E-002
  -1.0946101416026896E-003  -2.5176105548790833E-002  -6.6771434710026431E-002
  -6.7031123524239164E-002   2.6812449409695668E-002  -1.0724979763878267E-002
In SUPER-cell, number of atoms:  117  117 total:  234
POSCAR_STRCT atoms = 234
Accepted radius = 14 with 234 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/652bdc11-82fc-44e7-b6eb-e30718959920/NbC/Dir_lammps
['Nb', 'C']
elements: ['Nb', 'C']
counts: [117, 117]
solid atom IDs: 1:234
liquid atom IDs: 235:468
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 = -11482.06625
Pressure trial 2: scale=0.995
Pressure = 22648.0869
Pressure trial 3: scale=0.9974999999999999
Pressure = 5366.983013
Pressure trial 4: scale=0.9999999999999999
Pressure = -11482.09288
Pressure trial 5: scale=0.9987499999999999
Pressure = -3098.036684
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
1000
Start running job (temp, id) 1000 1000 ...
Pressure trial 1: scale=0.9987499999999999
Pressure = 23282.8777
Pressure trial 2: scale=1.0087499999999998
Pressure = -46499.2857
Pressure trial 3: scale=1.00375
Pressure = -12056.338901
Pressure trial 4: scale=0.9987499999999999
Pressure = 23555.7821
Pressure trial 5: scale=1.00125
Pressure = 5854.52549
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
1500
Start running job (temp, id) 1500 1000 ...
Pressure trial 1: scale=1.00125
Pressure = 65327.5645
Pressure trial 2: scale=1.01125
Pressure = 1646.89947
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
2000
Start running job (temp, id) 2000 1000 ...
Pressure trial 1: scale=1.01125
Pressure = 94243.5847
Pressure trial 2: scale=1.02125
Pressure = 33959.0756
Pressure trial 3: scale=1.03125
Pressure = -12568.926299
Pressure trial 4: scale=1.02625
Pressure = 10601.73863
Pressure trial 5: scale=1.02875
Pressure = -843.07313
Production: at most 10 blocks of 10000 steps, including the first
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 = 6636.52 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6637.0180849268227
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=1.02875
Pressure = 46141.6807
Pressure trial 2: scale=1.03875
Pressure = -1698.52741
Production: at most 10 blocks of 10000 steps, including the first
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 = 9747.32 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9756.9887090316934
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=1.03875
Pressure = 37202.0777
Pressure trial 2: scale=1.04875
Pressure = 2644.7851
Production: at most 10 blocks of 10000 steps, including the first
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 = 14264.40 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14292.403743727798
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=1.03875
Pressure = 20442.3127
Pressure trial 2: scale=1.04875
Pressure = -19739.71706
Pressure trial 3: scale=1.0437500000000002
Pressure = 4628.409936
Production: at most 10 blocks of 10000 steps, including the first
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 = 13758.45 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3278.7642790000000 13747.514822161591
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=1.0437500000000002
Pressure = 3027.81312
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
Start running job (temp, id) 3200 1200 ...
Pressure trial 1: scale=1.0437500000000002
Pressure = 6868.304
Pressure trial 2: scale=1.0537500000000002
Pressure = -34597.430852
Pressure trial 3: scale=1.0487500000000003
Pressure = -16694.11921
Pressure trial 4: scale=1.0437500000000004
Pressure = 5644.832455
Pressure trial 5: scale=1.0462500000000003
Pressure = -9123.069722
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
Start running job (temp, id) 3200 1300 ...
Pressure trial 1: scale=1.0462500000000003
Pressure = -2789.420722
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
3600, 3600, 4
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1100 ...
Pressure trial 1: scale=1.04875
Pressure = -615.44911
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: liquid
Start running job (temp, id) 3600 1200 ...
Pressure trial 1: scale=1.04875
Pressure = 2319.96632
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: liquid
Start running job (temp, id) 3600 1300 ...
Pressure trial 1: scale=1.04875
Pressure = 3415.29202
Production: at most 10 blocks of 10000 steps, including the first
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          = 3398.53 K
Uncertainty = 107.93 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3398.7058425426312 107.54109122950925
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   3398.7058425426312        107.54109122950925     
 possibilities:
 current fit
           0   3398.7058425426312        107.54109122950925     
 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  -9.994806         0.129343          1002.780008  11.715486            -142.932748    -0.00000052   down        0.00000000e+00      P1 (1)       solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11100         RESOLVED   
1500/1  -9.891742         0.193311          1498.721235  11.957347            -2968.267803   -0.00000136   down        0.00000000e+00      P1 (1)       solid   solid       solid        0.00000000e+00   1.26892305e-08    Both original halves agree  11100         RESOLVED   
2000/1  -9.822641         0.259986          2015.645425  12.059956            7020.880394    -0.00001385   down        0.00000000e+00      P1 (1)       solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  21100         RESOLVED   
2800/1  -9.611829         0.364070          2822.600095  12.647868            -16906.859490  -0.00003729   down        2.00199738e-08      P1 (1)       solid   solid       solid        5.29219651e-08   0.00000000e+00    Both original halves agree  11100         RESOLVED   
3200/1  -9.572390         0.417581          3237.464550  12.711427            -6175.979178   -0.00001830   down        3.61590951e-07      P1 (1)       solid   solid       solid        9.48823084e-08   6.28299594e-07    Both original halves agree  21100         RESOLVED   
3200/2  -9.620167         0.416327          3227.744055  12.505769            10761.791078   -0.00002296   down        7.99965176e-07      P1 (1)       solid   solid       solid        0.00000000e+00   1.61377935e-06    Both original halves agree  21200         RESOLVED   
3200/3  -9.537193         0.415194          3218.956875  12.779850            -5258.616176   -0.00002081   down        0.00000000e+00      P1 (1)       solid   solid       solid        4.74687843e-08   0.00000000e+00    Both original halves agree  21300         RESOLVED   
3200/4  -9.626294         0.413368          3204.802780  12.450558            18223.154235   -0.00002478   down        0.00000000e+00      P1 (1)       solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  21400         RESOLVED   
3600/1  -8.881474         0.460552          3570.610980  14.153067            11717.750581   0.00001576    up          8.47275404e-05      P1 (1)       liquid  liquid      liquid       5.88513811e-05   1.10603700e-04    Both original halves agree  21100         RESOLVED   
3600/2  -8.843076         0.463411          3592.784015  14.396579            3604.257137    0.00001228    up          9.80514121e-05      P1 (1)       liquid  liquid      liquid       9.56700643e-05   1.00432760e-04    Both original halves agree  31200         RESOLVED   
3600/3  -9.010439         0.459955          3565.985640  13.941305            4611.277633    0.00000955    up          3.76070518e-05      P1 (1)       liquid  liquid      liquid       1.52681691e-05   5.99459345e-05    Both original halves agree  21300         RESOLVED   
3600/4  -8.853842         0.461093          3574.810040  14.347781            3527.481707    0.00000638    up          9.93543411e-05      P1 (1)       liquid  liquid      liquid       9.73704571e-05   1.01338225e-04    Both original halves agree  51400         RESOLVED   
500/1   -10.060258        0.064265          498.242685   11.575469            789.958074     -0.00000009   down        0.00000000e+00      Fm-3m (225)  solid   solid       solid        0.00000000e+00   3.96263872e-09    Both original halves agree  11100         RESOLVED   
======================================================================================================================================================
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          = 3398.79 K
Uncertainty = 107.48 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/652bdc11-82fc-44e7-b6eb-e30718959920/NbC/Dir_lammps/cost_table.out
Collected 47 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 13
Total log files (incl. subruns)  = 47
Total wall time                 = 3:42:43
Total seconds                  = 13363
Total GPU hours                = 3.71
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 8
MT_LMP = 3398.791931678645
STD_LMP = 107.47904043535343
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -9.60249525
  PBE_energy_eV_per_atom = -9.80231560
  N_solid_PBE = 4
  SEM_lammps_solid_PBE = 1.73156071e-02 eV/atom
  SEM_PBE_solid = 1.73007007e-02 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -8.88063483
  PBE_energy_eV_per_atom = -9.10360235
  N_liquid_PBE = 4
  SEM_lammps_liquid_PBE = 2.87700135e-02 eV/atom
  SEM_PBE_liquid = 2.84149117e-02 eV/atom
DH_LMP_raw_PBE = 0.72186042 eV/atom
DH_LMP_PBE = 0.72186042 eV/atom
DH_PBE = 0.69871324 eV/atom
STD_DH_LMP_PBE = 3.35789209e-02 eV/atom
STD_DH_PBE = 3.32674233e-02 eV/atom
COV_DH_PBE_LMP = 1.11699540e-03 (eV/atom)^2
DH_raw_PBE = 0.69871324 eV/atom
MT_PBE = 3289.80628710 K
STD_PBE = 104.11329153 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 3398.791931678645
STD_LMP = 107.47904043535343
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -9.60249525
  R2SCAN_energy_eV_per_atom = -17.55510091
  N_solid_R2SCAN = 4
  SEM_lammps_solid_R2SCAN = 1.73156071e-02 eV/atom
  SEM_R2SCAN_solid = 1.85029912e-02 eV/atom
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -8.88063483
  R2SCAN_energy_eV_per_atom = -16.80973883
  N_liquid_R2SCAN = 4
  SEM_lammps_liquid_R2SCAN = 2.87700135e-02 eV/atom
  SEM_R2SCAN_liquid = 3.02393935e-02 eV/atom
DH_LMP_raw_R2SCAN = 0.72186042 eV/atom
DH_LMP_R2SCAN = 0.72186042 eV/atom
DH_R2SCAN = 0.74536208 eV/atom
STD_DH_LMP_R2SCAN = 3.35789209e-02 eV/atom
STD_DH_R2SCAN = 3.54511156e-02 eV/atom
COV_DH_R2SCAN_LMP = 1.18978394e-03 (eV/atom)^2
DH_raw_R2SCAN = 0.74536208 eV/atom
MT_R2SCAN = 3509.44667072 K
STD_R2SCAN = 111.16786136 K
=== DFT corrections end ===

Submitted POSCAR

Nb1 C1
1.0
   2.7606307999999999   -0.0000000000000000    1.5938507600000000
   0.9202099300000000    2.6027474599999998    1.5938507600000000
  -0.0000000000000000   -0.0000000000000000    3.1877015100000001
Nb C
1 1
direct
  -0.0000000000000000    0.0000000000000000   -0.0000000000000000 Nb
   0.5000000000000000    0.5000000000000000    0.5000000000000000 C

Returned Output Files

No output files have been received yet.

Job 652bdc11-82fc-44e7-b6eb-e30718959920

Job Information

Melting Temperature

Melting Temperature Fit

Melting Thermodynamics

Reported heat-capacity estimates

uMLIP volumes at melting

Returned Output Files