SLUSCHI Job 7c89c036-03c1-4196-ba42-6d4670e2e1da

Melting Temperature Fit

Melting Thermodynamics

Method / sample set	ΔH	ΔS estimate
uMLIP (PBE sample set)	0.621783 ± 0.0395 eV/atom 59.993 ± 3.81 kJ/mol of atoms	0.00016373 ± 1.13e-05 eV/(atom K) 15.7976 ± 1.09 J/(mol of atoms K)
PBE	0.591054 ± 0.0385 eV/atom 57.028 ± 3.71 kJ/mol of atoms	Inherited from matched uMLIP estimate 15.7976 ± 1.09 J/(mol of atoms K)
uMLIP (R2SCAN sample set)	0.63469 ± 0.0442 eV/atom 61.2382 ± 4.26 kJ/mol of atoms	0.000167129 ± 1.25e-05 eV/(atom K) 16.1255 ± 1.21 J/(mol of atoms K)
R2SCAN	0.679429 ± 0.0493 eV/atom 65.555 ± 4.75 kJ/mol of atoms	Inherited from matched uMLIP estimate 16.1255 ± 1.21 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]
13.9289 ± 0.22	16.759 ± 0.849	2.83012 ± 0.871

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:
   5.5247566600000004        0.0000000000000000       -12.758879439999999     
   11.970305410000002       -5.2087884200000003        4.7845797900000004     
  -4.6039656000000004       -13.021971050000001       -1.5948599300000001     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    13.904    13.904    13.904    88.492    91.508    88.492
In UNIT-cell, number of atoms:    1    1 total:     2
Inverse Matrix is:
   2.6299646163808654E-002   6.1881520385432112E-002  -2.4752608154172843E-002
  -1.0939249778734650E-003  -2.5160202906861086E-002  -6.6729208897595538E-002
  -6.6988708430091942E-002   2.6795483372036775E-002  -1.0718193348814709E-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/7c89c036-03c1-4196-ba42-6d4670e2e1da/ScN/Dir_lammps
['Sc', 'N']
elements: ['Sc', 'N']
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 K: 0/1 resolved; 0/13 attempts
Starting NEW trajectory 500/1, step_param=1000
Pressure trial 1: scale=1.0
Pressure = 2290.366787
Production: at most 20 blocks of 10000 steps, including the first
Completed! Phase: solid
500 K: 1/1 resolved; 1/13 attempts
1000 K: 0/1 resolved; 0/13 attempts
Starting NEW trajectory 1000/1, step_param=1000
Pressure trial 1: scale=1.0
Pressure = 26667.6374
Pressure trial 2: scale=1.01
Pressure = -20416.0796
Pressure trial 3: scale=1.0050000000000001
Pressure = 2350.125637
Production: at most 20 blocks of 10000 steps, including the first
Completed! Phase: solid
1000 K: 1/1 resolved; 1/13 attempts
1500 K: 0/1 resolved; 0/13 attempts
Starting NEW trajectory 1500/1, step_param=1000
Pressure trial 1: scale=1.0050000000000001
Pressure = 29901.3859
Pressure trial 2: scale=1.0150000000000001
Pressure = -13461.89814
Pressure trial 3: scale=1.0100000000000002
Pressure = 7911.70229
Pressure trial 4: scale=1.0125000000000002
Pressure = -2362.947501
Production: at most 20 blocks of 10000 steps, including the first
Completed! Phase: solid
1500 K: 1/1 resolved; 1/13 attempts
2000 K: 0/1 resolved; 0/13 attempts
Starting NEW trajectory 2000/1, step_param=1000
Pressure trial 1: scale=1.0125000000000002
Pressure = 38482.4655
Pressure trial 2: scale=1.0225000000000002
Pressure = -2251.82056
Production: at most 20 blocks of 10000 steps, including the first
Completed! Phase: solid
2000 K: 1/1 resolved; 1/13 attempts
500, 500, 1
Adaptive temp step = 100
500 K: 1/1 resolved; 1/13 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
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6618.6264605623273
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; 0/13 attempts
Starting NEW trajectory 2800/1, step_param=1000
Pressure trial 1: scale=1.0225000000000002
Pressure = 112376.7867
Pressure trial 2: scale=1.0325000000000002
Pressure = 73444.4498
Pressure trial 3: scale=1.0425000000000002
Pressure = 46465.34808
Pressure trial 4: scale=1.0525000000000002
Pressure = 27560.8452
Pressure trial 5: scale=1.0625000000000002
Pressure = -4051.66938
Production: at most 20 blocks of 10000 steps, including the first
Completed! Phase: solid
2800 K: 1/1 resolved; 1/13 attempts
Wrote summary.csv and summary.out for 5 trajectories
Wrote phase_pred.csv: {'solid': 5}
Wrote jobs_results.out (resolved only); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9754.8089309293046
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 K: 0/1 resolved; 0/13 attempts
Starting NEW trajectory 3600/1, step_param=1000
Pressure trial 1: scale=1.0625000000000002
Pressure = 34968.9302
Pressure trial 2: scale=1.0725000000000002
Pressure = 9869.5022
Pressure trial 3: scale=1.0825000000000002
Pressure = 4136.297432
Production: at most 20 blocks of 10000 steps, including the first
Completed! Phase: solid
3600 K: 1/1 resolved; 1/13 attempts
Wrote summary.csv and summary.out for 6 trajectories
Wrote phase_pred.csv: {'solid': 6}
Wrote jobs_results.out (resolved only); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12761.449054947185
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 K: 0/1 resolved; 0/13 attempts
Starting NEW trajectory 4400/1, step_param=1000
Pressure trial 1: scale=1.0825000000000002
Pressure = 32029.9544
Pressure trial 2: scale=1.0925000000000002
Pressure = 18580.8961
Pressure trial 3: scale=1.1025000000000003
Pressure = 10297.382
Pressure trial 4: scale=1.1125000000000003
Pressure = 1151.10888
Production: at most 20 blocks of 10000 steps, including the first
Completed! Phase: liquid
4400 K: 1/1 resolved; 1/13 attempts
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
=== running MPFit ===
Melting temperature and std error: 3690.3093469999999 17695.230510601501
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 K: 0/1 resolved; 0/13 attempts
Starting NEW trajectory 4000/1, step_param=1000
Pressure trial 1: scale=1.1125000000000003
Pressure = -4133.6051
Production: at most 20 blocks of 10000 steps, including the first
Completed! Phase: liquid
4000 K: 1/1 resolved; 1/13 attempts
Wrote summary.csv and summary.out for 8 trajectories
Wrote phase_pred.csv: {'solid': 6, 'liquid': 2}
Wrote jobs_results.out (resolved only); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 3712.0509952000002 17739.301784204130
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 0 1 1
4400 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
3600, 3600, 4
Adaptive temp step = 100
3600 K: 1/4 resolved; 1/16 attempts
Starting NEW trajectory 3600/2, step_param=1100
Pressure trial 1: scale=1.0825000000000002
Pressure = 962.42191
Production: at most 20 blocks of 10000 steps, including the first
Completed! Phase: solid
3600 K: 2/4 resolved; 2/16 attempts
Starting NEW trajectory 3600/3, step_param=1200
Pressure trial 1: scale=1.0825000000000002
Pressure = -6586.858292
Pressure trial 2: scale=1.0775000000000003
Pressure = 6666.9405
Pressure trial 3: scale=1.0800000000000003
Pressure = -4691.0457
Production: at most 20 blocks of 10000 steps, including the first
Completed! Phase: solid
3600 K: 3/4 resolved; 3/16 attempts
Starting NEW trajectory 3600/4, step_param=1300
Pressure trial 1: scale=1.0800000000000003
Pressure = 7961.44807
Pressure trial 2: scale=1.0900000000000003
Pressure = -11518.23884
Pressure trial 3: scale=1.0850000000000004
Pressure = 3100.56771
Production: at most 20 blocks of 10000 steps, including the first
Completed! Phase: solid
3600 K: 4/4 resolved; 4/16 attempts
4000, 4000, 4
Adaptive temp step = 100
4000 K: 1/4 resolved; 1/16 attempts
Starting NEW trajectory 4000/2, step_param=1100
Pressure trial 1: scale=1.1125000000000003
Pressure = -11973.919345
Pressure trial 2: scale=1.1075000000000004
Pressure = -16470.71406
Pressure trial 3: scale=1.1025000000000005
Pressure = -9271.392046
Pressure trial 4: scale=1.0975000000000006
Pressure = -6096.118
Pressure trial 5: scale=1.0925000000000007
Pressure = 721.23423
Production: at most 20 blocks of 10000 steps, including the first
Completed! Phase: liquid
4000 K: 2/4 resolved; 2/16 attempts
Starting NEW trajectory 4000/3, step_param=1200
Pressure trial 1: scale=1.0925000000000007
Pressure = 3323.42528
Production: at most 20 blocks of 10000 steps, including the first
Completed! Phase: liquid
4000 K: 3/4 resolved; 3/16 attempts
Starting NEW trajectory 4000/4, step_param=1300
Pressure trial 1: scale=1.0925000000000007
Pressure = 5969.45268
Pressure trial 2: scale=1.1025000000000007
Pressure = -4642.48305
Production: at most 20 blocks of 10000 steps, including the first
Completed! Phase: liquid
4000 K: 4/4 resolved; 4/16 attempts
Wrote summary.csv and summary.out for 14 trajectories
Wrote phase_pred.csv: {'solid': 9, 'liquid': 5}
Wrote jobs_results.out (resolved only); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 3797.6065826482718 105.32163576958199
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 4 0 4
4000 0 4 4
4400 0 1 1
 current fit
           1   3797.6065826482718        105.32163576958199     
 possibilities:
 current fit
           0   3797.6065826482718        105.32163576958199     
 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  -9.105530         0.127655          989.694125   11.915459            2636.545447    -0.00000010   down        9.57016816e-09      Cm (8)  solid   solid       solid        2.02613965e-08   0.00000000e+00    Both original halves agree  11100         RESOLVED   
1500/1  -9.037139         0.192520          1492.586010  12.126311            675.076442     0.00000018    up          1.47725730e-08      P1 (1)  solid   solid       solid        1.04106045e-08   1.91345415e-08    Both original halves agree  11100         RESOLVED   
2000/1  -8.944632         0.257995          2000.209755  12.362056            6867.186275    -0.00000105   down        0.00000000e+00      P1 (1)  solid   solid       solid        4.39798809e-09   0.00000000e+00    Both original halves agree  11100         RESOLVED   
2800/1  -8.820653         0.364039          2822.362160  12.709468            11334.596385   -0.00002300   down        2.09071316e-07      P1 (1)  solid   solid       solid        1.07660468e-07   2.99129598e-07    Both original halves agree  11100         RESOLVED   
3600/1  -8.656761         0.464016          3597.474320  13.199121            13707.464105   -0.00002180   down        7.00367236e-07      P1 (1)  solid   solid       solid        7.77810251e-07   0.00000000e+00    Both original halves agree  21100         RESOLVED   
3600/2  -8.551165         0.468949          3635.715545  14.037908            -28626.400000  -0.00002705   down        7.52699766e-07      P1 (1)  solid   solid       solid        0.00000000e+00   8.88896646e-07    Both original halves agree  11200         RESOLVED   
3600/3  -8.514016         0.470945          3651.189465  14.377048            -41596.770000  -0.00002645   down        9.79765186e-07      P1 (1)  solid   solid       solid        0.00000000e+00   1.97883268e-06    Both original halves agree  11300         RESOLVED   
3600/4  -8.551858         0.469770          3642.080325  14.004192            -25587.778650  -0.00002838   down        1.07774595e-06      P1 (1)  solid   solid       solid        0.00000000e+00   2.41444327e-06    Both original halves agree  11400         RESOLVED   
4000/1  -7.982094         0.514824          3991.380425  16.775726            9470.077590    0.00000618    up          1.39671871e-04      P1 (1)  liquid  liquid      liquid       1.46069964e-04   1.23376276e-04    Both original halves agree  11100         RESOLVED   
4000/2  -8.050840         0.518397          4019.080695  15.647256            30146.780400   0.00003591    up          1.13481782e-04      P1 (1)  liquid  liquid      liquid       1.09252995e-04   1.17710569e-04    Both original halves agree  11200         RESOLVED   
4000/3  -7.931494         0.507496          3934.564305  17.269027            1278.819385    0.00001536    up          1.65486297e-04      P1 (1)  liquid  liquid      liquid       1.64960670e-04   1.66011924e-04    Both original halves agree  21300         RESOLVED   
4000/4  -7.926445         0.514151          3986.163190  17.843374            -1369.856735   0.00000544    up          1.68821301e-04      P1 (1)  liquid  liquid      liquid       1.74513230e-04   1.63129371e-04    Both original halves agree  31400         RESOLVED   
4400/1  -7.885677         0.564464          4376.231200  17.130499            15285.770132   0.00000795    up          1.72932803e-04      P1 (1)  liquid  liquid      liquid       1.79055517e-04   1.66810088e-04    Both original halves agree  11100         RESOLVED   
500/1   -9.172336         0.064576          500.647841   11.738305            -1235.505573   0.00000006    up          0.00000000e+00      Cm (8)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11100         RESOLVED   
======================================================================================================================================================
Wrote summary.csv and summary.out for 14 trajectories
Wrote phase_pred.csv: {'solid': 9, 'liquid': 5}
Wrote jobs_results.out (resolved only); 0 unresolved trajectories
INCOMPLETE: 3800 K: 0/4 resolved trajectories
NEEDS REVIEW: Resolved targets were not met after the scheduler returned.
Do not wait on capped trajectories or refit unchanged results.
Wrote /data/qhong7/qhong7/sluschi_auto/7c89c036-03c1-4196-ba42-6d4670e2e1da/ScN/Dir_lammps/cost_table.out
Collected 52 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 14
Total log files (incl. subruns)  = 52
Total wall time                 = 2:51:52
Total seconds                  = 10312
Total GPU hours                = 2.86
====================================
=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 3797.606582648272
STD_LMP = 105.32163576958199
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -8.59072553
  PBE_energy_eV_per_atom = -8.56939305
  N_solid_PBE = 4
  SEM_lammps_solid_PBE = 2.93819782e-02 eV/atom
  SEM_PBE_solid = 2.91333811e-02 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -7.96894220
  PBE_energy_eV_per_atom = -7.97833950
  N_liquid_PBE = 4
  SEM_lammps_liquid_PBE = 2.63669456e-02 eV/atom
  SEM_PBE_liquid = 2.51650438e-02 eV/atom
DH_LMP_raw_PBE = 0.62178333 eV/atom
DH_LMP_PBE = 0.62178333 eV/atom
DH_PBE = 0.59105355 eV/atom
STD_DH_LMP_PBE = 3.94780504e-02 eV/atom
STD_DH_PBE = 3.84971859e-02 eV/atom
COV_DH_PBE_LMP = 1.51873585e-03 (eV/atom)^2
DH_raw_PBE = 0.59105355 eV/atom
MT_PBE = 3609.92123196 K
STD_PBE = 100.66501332 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 5
MT_LMP = 3797.606582648272
STD_LMP = 105.32163576958199
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -8.59141068
  R2SCAN_energy_eV_per_atom = -11.73683822
  N_solid_R2SCAN = 3
  SEM_lammps_solid_R2SCAN = 4.15410932e-02 eV/atom
  SEM_R2SCAN_solid = 4.61894121e-02 eV/atom
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -7.95672105
  R2SCAN_energy_eV_per_atom = -11.05740877
  N_liquid_R2SCAN = 2
  SEM_lammps_liquid_R2SCAN = 1.50498932e-02 eV/atom
  SEM_R2SCAN_liquid = 1.71092434e-02 eV/atom
DH_LMP_raw_R2SCAN = 0.63468964 eV/atom
DH_LMP_R2SCAN = 0.63468964 eV/atom
DH_R2SCAN = 0.67942945 eV/atom
STD_DH_LMP_R2SCAN = 4.41832741e-02 eV/atom
STD_DH_R2SCAN = 4.92563498e-02 eV/atom
COV_DH_R2SCAN_LMP = 2.17604615e-03 (eV/atom)^2
DH_raw_R2SCAN = 0.67942945 eV/atom
MT_R2SCAN = 4065.30311827 K
STD_R2SCAN = 113.44133775 K
=== DFT corrections end ===

Submitted POSCAR

Sc1 N1
1.0
   2.7623783300000002    0.0000000000000000    1.5948599299999999
   0.9207931200000000    2.6043942100000002    1.5948599299999999
   0.0000000000000000    0.0000000000000000    3.1897198599999999
Sc N
1 1
direct
   0.0000000000000000    0.0000000000000000   -0.0000000000000000 Sc
   0.5000000000000000    0.5000000000000000    0.5000000000000000 N

Returned Output Files

No output files have been received yet.

Job 7c89c036-03c1-4196-ba42-6d4670e2e1da

Job Information

Melting Temperature

Melting Temperature Fit

Melting Thermodynamics

Reported heat-capacity estimates

uMLIP volumes at melting

Returned Output Files