SLUSCHI Job d27d96cd-a4ce-4dfc-97c1-68f58459d754

Melting Temperature Fit

Melting Thermodynamics

Method / sample set	ΔH	ΔS estimate
uMLIP (PBE sample set)	— eV/atom — kJ/mol of atoms	— eV/(atom K) — J/(mol of atoms K)
PBE	— eV/atom — kJ/mol of atoms	— eV/(atom K) — J/(mol of atoms K)
uMLIP (R2SCAN sample set)	— eV/atom — kJ/mol of atoms	— eV/(atom K) — J/(mol of atoms K)
R2SCAN	— eV/atom — kJ/mol of atoms	— eV/(atom K) — 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 = 11
*** Generate a supercell from the current unitcell ***
The supercell is:
  -1.4638208700000011       -8.0883906999999997        8.2772571599999996     
   6.3404975400000012       -8.0883906999999997       -5.5179050299999997     
   9.7533533400000003        3.2353562800000000        5.5187042599999998     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.665    11.665    11.664    87.801    87.796    85.588
In UNIT-cell, number of atoms:    2    1    1 total:     4
Inverse Matrix is:
  -1.6949178090663115E-002   4.5191808652191405E-002   7.0606576403820717E-002
  -5.6197267343360953E-002  -5.6197267343360960E-002   2.8098633671680480E-002
   6.2900544802704420E-002  -4.6922879690659523E-002   3.9944162780112258E-002
In SUPER-cell, number of atoms:   66   33   33 total:  132
POSCAR_STRCT atoms = 132
Accepted radius = 11 with 132 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/d27d96cd-a4ce-4dfc-97c1-68f58459d754/Hf2CN/Dir_lammps
['Hf', 'C', 'N']
elements: ['Hf', 'C', 'N']
counts: [66, 33, 33]
solid atom IDs: 1:132
liquid atom IDs: 133:264
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 = -5290.93725
Pressure trial 2: scale=0.995
Pressure = 24682.2128
Pressure trial 3: scale=0.9974999999999999
Pressure = 9505.80305
Pressure trial 4: scale=0.9999999999999999
Pressure = -5290.94489
Pressure trial 5: scale=0.9987499999999999
Pressure = 2085.74974
Production: extend in 10000-step blocks until resolved
Completed! Phase: solid
1000
Start running job (temp, id) 1000 1000 ...
Pressure trial 1: scale=0.9987499999999999
Pressure = 24896.0853
Pressure trial 2: scale=1.0087499999999998
Pressure = -36180.9883
Pressure trial 3: scale=1.00375
Pressure = -6077.975295
Pressure trial 4: scale=0.9987499999999999
Pressure = 24896.1207
Pressure trial 5: scale=1.00125
Pressure = 8929.4002
Production: extend in 10000-step blocks until resolved
Completed! Phase: solid
1500
Start running job (temp, id) 1500 1000 ...
Pressure trial 1: scale=1.00125
Pressure = 38221.0403
Pressure trial 2: scale=1.01125
Pressure = -22379.4623
Pressure trial 3: scale=1.00625
Pressure = 7340.187987
Pressure trial 4: scale=1.00875
Pressure = -7931.12659
Pressure trial 5: scale=1.0075
Pressure = -891.35645
Production: extend in 10000-step blocks until resolved
Completed! Phase: solid
2000
Start running job (temp, id) 2000 1000 ...
Pressure trial 1: scale=1.0075
Pressure = 47708.6097
Pressure trial 2: scale=1.0175
Pressure = -9850.866418
Pressure trial 3: scale=1.0125000000000002
Pressure = 12479.14728
Pressure trial 4: scale=1.0150000000000001
Pressure = 5298.93269
Pressure trial 5: scale=1.0175
Pressure = -13302.47888
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 = 6632.36 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6612.4955550813092
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 = 118142.7844
Pressure trial 2: scale=1.0275
Pressure = 60804.6949
Pressure trial 3: scale=1.0375
Pressure = 29561.51779
Pressure trial 4: scale=1.0475
Pressure = -1495.74165
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 = 9741.76 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9739.3250293834753
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=1.0475
Pressure = 46538.542
Pressure trial 2: scale=1.0575
Pressure = 16543.26493
Pressure trial 3: scale=1.0675000000000001
Pressure = -13850.8197
Pressure trial 4: scale=1.0625000000000002
Pressure = -3191.31931
Production: extend in 10000-step blocks until resolved
Completed! Phase: solid
Wrote summary.csv and summary.out for 6 trajectories
Wrote phase_pred.csv: {'solid': 6}
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 |        1 |        0 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3687.32 K
Uncertainty = 12733.09 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12753.871401035343
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 4400.0 K
4400, 4400, 1
Adaptive temp step = 100
4400
Start running job (temp, id) 4400 1000 ...
Pressure trial 1: scale=1.0625000000000002
Pressure = 24277.833342
Pressure trial 2: scale=1.0725000000000002
Pressure = -4215.69499
Production: extend in 10000-step blocks until resolved
Completed! Phase: liquid
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
    3600 |        1 |        0 |        1
    4400 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3690.31 K
Uncertainty = 17760.87 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3690.3093469999999 17694.474373299334
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4400 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 4000.0000000000000 K
4000, 4000, 1
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1000 ...
Pressure trial 1: scale=1.0725000000000002
Pressure = -12778.15834
Pressure trial 2: scale=1.0675000000000003
Pressure = 3392.05323
Production: extend in 10000-step blocks until resolved
Completed! Phase: solid
Wrote summary.csv and summary.out for 8 trajectories
Wrote phase_pred.csv: {'solid': 7, '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 |        1 |        0 |        1
    4000 |        1 |        0 |        1
    4400 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 4146.51 K
Uncertainty = 16715.61 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4146.5076458124995 16707.748498960318
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4000 1 0 1
4400 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
4000, 4000, 4
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1100 ...
Pressure trial 1: scale=1.0675000000000003
Pressure = 1547.01917
Production: extend in 10000-step blocks until resolved
Completed! Phase: solid
Start running job (temp, id) 4000 1200 ...
Pressure trial 1: scale=1.0675000000000003
Pressure = 11835.98092
Pressure trial 2: scale=1.0775000000000003
Pressure = -9250.988645
Pressure trial 3: scale=1.0725000000000005
Pressure = -9706.80912
Pressure trial 4: scale=1.0675000000000006
Pressure = -4979.96832
Production: extend in 10000-step blocks until resolved
Completed! Phase: solid
Start running job (temp, id) 4000 1300 ...
Pressure trial 1: scale=1.0675000000000006
Pressure = -10289.988078
Pressure trial 2: scale=1.0625000000000007
Pressure = 10403.13082
Pressure trial 3: scale=1.0650000000000006
Pressure = 3932.3387
Production: extend in 10000-step blocks until resolved
Completed! Phase: solid
4400, 4400, 4
Adaptive temp step = 100
4400
Start running job (temp, id) 4400 1100 ...
Pressure trial 1: scale=1.0725000000000002
Pressure = 8291.79102
Pressure trial 2: scale=1.0825000000000002
Pressure = -24209.23138
Pressure trial 3: scale=1.0775000000000003
Pressure = -12522.62403
Pressure trial 4: scale=1.0725000000000005
Pressure = -6113.19949
Pressure trial 5: scale=1.0675000000000006
Pressure = 24513.2103
Production: extend in 10000-step blocks until resolved
Completed! Phase: liquid
Start running job (temp, id) 4400 1200 ...
Pressure trial 1: scale=1.0675000000000006
Pressure = 27808.43137
Pressure trial 2: scale=1.0775000000000006
Pressure = -13548.345732
Pressure trial 3: scale=1.0725000000000007
Pressure = -1703.890269
Production: extend in 10000-step blocks until resolved
Completed! Phase: liquid
Start running job (temp, id) 4400 1300 ...
Pressure trial 1: scale=1.0725000000000007
Pressure = 6972.89148
Pressure trial 2: scale=1.0825000000000007
Pressure = -19053.02229
Pressure trial 3: scale=1.0775000000000008
Pressure = -3635.00255
Production: extend in 10000-step blocks until resolved
Completed! Phase: liquid
Wrote summary.csv and summary.out for 14 trajectories
Wrote phase_pred.csv: {'solid': 10, '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
    3600 |        1 |        0 |        1
    4000 |        4 |        0 |        4
    4400 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 4198.96 K
Uncertainty = 106.68 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4199.1579749498569 106.17547162995936
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4000 4 0 4
4400 0 4 4
 current fit
           1   4199.1579749498569        106.17547162995936     
 possibilities:
 current fit
           0   4199.1579749498569        106.17547162995936     
 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  -10.663056        0.128083          994.664385   12.428396            1826.965754    -0.00000011   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree
1500/1  -10.596213        0.193239          1500.644975  12.601904            -1212.817760   0.00000036    up          7.56971460e-09      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree
2000/1  -10.506847        0.258163          2004.831015  12.765994            3691.168666    -0.00000008   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree
2800/1  -10.374601        0.360102          2796.465500  13.115616            -1965.659308   -0.00000042   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree
3600/1  -10.143745        0.471479          3661.392945  13.922525            -35609.124550  -0.00004923   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree
4000/1  -9.971526         0.533401          4142.259560  14.486739            -43524.020250  -0.00004236   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree
4000/2  -10.148941        0.521016          4046.078940  13.645171            5199.436843    -0.00003373   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree
4000/3  -10.107019        0.522641          4058.703520  13.802890            -4242.182985   -0.00002864   down        1.83412383e-07      P1 (1)  solid   solid       solid        1.49568431e-07   0.00000000e+00    Both original halves agree
4000/4  -9.962744         0.535999          4162.435185  14.609460            -55109.502000  -0.00004399   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree
4400/1  -9.299708         0.556196          4319.284085  16.070195            29013.538850   0.00004337    up          6.31626005e-05      P1 (1)  liquid  liquid      liquid       5.52459204e-05   7.10792807e-05    Both original halves agree
4400/2  -9.334928         0.558724          4338.909310  15.989811            33931.821440   0.00004742    up          4.73437327e-05      P1 (1)  liquid  liquid      liquid       4.84952150e-05   4.61922505e-05    Both original halves agree
4400/3  -9.339006         0.555419          4313.243180  16.110327            21600.367690   0.00003691    up          5.87063636e-05      P1 (1)  liquid  liquid      liquid       3.51812742e-05   8.22314530e-05    Both original halves agree
4400/4  -9.333142         0.551441          4282.352470  15.987733            33648.473000   0.00003862    up          7.16042296e-05      P1 (1)  liquid  liquid      liquid       5.64561284e-05   8.67523307e-05    Both original halves agree
500/1   -10.727082        0.064095          497.742122   12.290042            707.789821     0.00000007    up          1.39961755e-09      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree
======================================================================================================================================================
Wrote summary.csv and summary.out for 14 trajectories
Wrote phase_pred.csv: {'solid': 10, '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
    3600 |        1 |        0 |        1
    4000 |        4 |        0 |        4
    4400 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 4198.87 K
Uncertainty = 106.42 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/d27d96cd-a4ce-4dfc-97c1-68f58459d754/Hf2CN/Dir_lammps/cost_table.out
Collected 65 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 14
Total log files (incl. subruns)  = 65
Total wall time                 = 2:24:43
Total seconds                  = 8683
Total GPU hours                = 2.41
====================================

=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 0
MT_LMP = 4198.870250589988
STD_LMP = 106.41532590638548
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = N/A
  PBE_energy_eV_per_atom = N/A
  N_solid_PBE = 0
  SEM_lammps_solid_PBE = N/A
  SEM_PBE_solid = N/A
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = N/A
  PBE_energy_eV_per_atom = N/A
  N_liquid_PBE = 0
  SEM_lammps_liquid_PBE = N/A
  SEM_PBE_liquid = N/A
DH_LMP_raw_PBE = N/A
DH_LMP_PBE = N/A
DH_PBE = N/A
STD_DH_LMP_PBE = N/A
STD_DH_PBE = N/A
COV_DH_PBE_LMP = N/A
MT_PBE = N/A
STD_PBE = N/A

=== R2SCAN correction ===
N rows with R2SCAN energy = 0
MT_LMP = 4198.870250589988
STD_LMP = 106.41532590638548
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = N/A
  R2SCAN_energy_eV_per_atom = N/A
  N_solid_R2SCAN = 0
  SEM_lammps_solid_R2SCAN = N/A
  SEM_R2SCAN_solid = N/A
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = N/A
  R2SCAN_energy_eV_per_atom = N/A
  N_liquid_R2SCAN = 0
  SEM_lammps_liquid_R2SCAN = N/A
  SEM_R2SCAN_liquid = N/A
DH_LMP_raw_R2SCAN = N/A
DH_LMP_R2SCAN = N/A
DH_R2SCAN = N/A
STD_DH_LMP_R2SCAN = N/A
STD_DH_R2SCAN = N/A
COV_DH_R2SCAN_LMP = N/A
MT_R2SCAN = N/A
STD_R2SCAN = N/A
=== DFT corrections end ===

Submitted POSCAR

Hf2 C1 N1
1.0
   5.3646169600000002   -1.6176781400000000    0.0002664100000000
   5.3646169600000002    1.6176781400000000    0.0002664100000000
   4.8766766700000002    0.0000000000000000    2.7593521299999999
Hf C N
2 1 1
direct
   0.7486446800000000    0.7486446800000000    0.7486446800000000 Hf
   0.2513553200000000    0.2513553200000000    0.2513553200000000 Hf
   0.0000000000000000    0.0000000000000000   -0.0000000000000000 C
   0.5000000000000000    0.5000000000000000    0.5000000000000000 N

Returned Output Files

No output files have been received yet.

Job d27d96cd-a4ce-4dfc-97c1-68f58459d754

Job Information

Melting Temperature

Melting Temperature Fit

Melting Thermodynamics

Reported heat-capacity estimates

uMLIP volumes at melting

Returned Output Files