SLUSCHI Job 03d06c4b-406f-44c3-92e5-740113f89c38

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:
   8.5726845892559993       -8.5726845892559993        0.0000000000000000     
  -4.2863422946279996       -8.5726845892559993       -8.5726845892559993     
   8.5726845892559993        4.2863422946279996       -8.5726845892559993     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    12.124    12.859    12.859    90.000    76.367    76.367
In UNIT-cell, number of atoms:   16    8    8 total:    32
Inverse Matrix is:
   5.8324786686616406E-002  -3.8883191124410944E-002   3.8883191124410944E-002
  -5.8324786686616406E-002  -3.8883191124410944E-002   3.8883191124410944E-002
   2.9162393343308203E-002  -5.8324786686616406E-002  -5.8324786686616406E-002
In SUPER-cell, number of atoms:   96   48   48 total:  192
POSCAR_STRCT atoms = 192
Accepted radius = 11 with 192 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ ===
/data/qhong7/qhong7/sluschi_auto/03d06c4b-406f-44c3-92e5-740113f89c38/Ti16C8N8/Dir_lammps
['Ti', 'C', 'N']
elements: ['Ti', 'C', 'N']
counts: [96, 48, 48]
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 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 500/1, step_param=1000
Pressure trial 1: scale=1.0
Pressure = -3282.059422
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1000 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 1000/1, step_param=1000
Pressure trial 1: scale=1.0
Pressure = 26174.1559
Pressure trial 2: scale=1.01
Pressure = -37011.4853
Pressure trial 3: scale=1.0050000000000001
Pressure = -6243.97365
Pressure trial 4: scale=1.0000000000000002
Pressure = 26174.1877
Pressure trial 5: scale=1.0025000000000002
Pressure = 10278.16192
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1500 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 1500/1, step_param=1000
Pressure trial 1: scale=1.0025000000000002
Pressure = 45163.0473
Pressure trial 2: scale=1.0125000000000002
Pressure = -18021.675
Pressure trial 3: scale=1.0075000000000003
Pressure = 11250.10122
Pressure trial 4: scale=1.0100000000000002
Pressure = -3865.491395
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
2000 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 2000/1, step_param=1000
Pressure trial 1: scale=1.0100000000000002
Pressure = 109538.2675
Pressure trial 2: scale=1.0200000000000002
Pressure = 70919.7196
Pressure trial 3: scale=1.0300000000000002
Pressure = 19342.36627
Pressure trial 4: scale=1.0400000000000003
Pressure = -12715.599212
Pressure trial 5: scale=1.0350000000000004
Pressure = 10825.48699
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
500, 500, 1
Adaptive temp step = 100
500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1000, 1000, 1
Adaptive temp step = 100
1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1500, 1500, 1
Adaptive temp step = 100
1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
2000, 2000, 1
Adaptive temp step = 100
2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 4 trajectories
Wrote phase_pred.csv: {'solid': 4}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6630.6742628131296
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 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 2800/1, step_param=1000
Pressure trial 1: scale=1.0350000000000004
Pressure = 67678.47338
Pressure trial 2: scale=1.0450000000000004
Pressure = 27283.4647
Pressure trial 3: scale=1.0550000000000004
Pressure = -10759.43754
Pressure trial 4: scale=1.0500000000000005
Pressure = 8565.034164
Pressure trial 5: scale=1.0525000000000004
Pressure = -1671.780838
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2800 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 5 trajectories
Wrote phase_pred.csv: {'solid': 5}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9726.0361382461979
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 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 3600/1, step_param=1000
Pressure trial 1: scale=1.0525000000000004
Pressure = 51725.7329
Pressure trial 2: scale=1.0625000000000004
Pressure = 16670.1817
Pressure trial 3: scale=1.0725000000000005
Pressure = -8739.90073
Pressure trial 4: scale=1.0675000000000006
Pressure = 339.10506
Production: at most 8 blocks of 10000 steps, including the first

Submitted POSCAR

Ti2CN | ATAT B1 SQS; full M; C0.5N0.5 anions
1.0
-2.143171147314 2.143171147314 8.572684589256
-2.143171147314 -2.143171147314 0.000000000000
8.572684589256 -8.572684589256 0.000000000000
Ti C N
16 8 8
Direct
0.250000000000 0.500000000000 0.187500000000
0.250000000000 0.500000000000 0.437500000000
0.250000000000 0.500000000000 0.687500000000
0.250000000000 0.500000000000 0.937500000000
0.750000000000 0.500000000000 0.312500000000
0.000000000000 0.000000000000 0.250000000000
0.750000000000 0.500000000000 0.562500000000
0.000000000000 0.000000000000 0.500000000000
0.750000000000 0.500000000000 0.812500000000
0.000000000000 0.000000000000 0.750000000000
0.750000000000 0.500000000000 0.062500000000
0.000000000000 0.000000000000 0.000000000000
0.500000000000 0.000000000000 0.125000000000
0.500000000000 0.000000000000 0.375000000000
0.500000000000 0.000000000000 0.625000000000
0.500000000000 0.000000000000 0.875000000000
0.500000000000 0.500000000000 0.250000000000
0.500000000000 0.500000000000 0.500000000000
0.000000000000 0.500000000000 0.375000000000
0.250000000000 0.000000000000 0.562500000000
0.250000000000 0.000000000000 0.812500000000
0.000000000000 0.500000000000 0.125000000000
0.750000000000 0.000000000000 0.187500000000
0.750000000000 0.000000000000 0.937500000000
0.500000000000 0.500000000000 0.750000000000
0.500000000000 0.500000000000 0.000000000000
0.250000000000 0.000000000000 0.312500000000
0.000000000000 0.500000000000 0.625000000000
0.000000000000 0.500000000000 0.875000000000
0.250000000000 0.000000000000 0.062500000000
0.750000000000 0.000000000000 0.437500000000
0.750000000000 0.000000000000 0.687500000000

Returned Output Files

Ti16C8N8/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:
   8.5726845892559993       -8.5726845892559993        0.0000000000000000     
  -4.2863422946279996       -8.5726845892559993       -8.5726845892559993     
   8.5726845892559993        4.2863422946279996       -8.5726845892559993     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    12.124    12.859    12.859    90.000    76.367    76.367
In UNIT-cell, number of atoms:   16    8    8 total:    32
Inverse Matrix is:
   5.8324786686616406E-002  -3.8883191124410944E-002   3.8883191124410944E-002
  -5.8324786686616406E-002  -3.8883191124410944E-002   3.8883191124410944E-002
   2.9162393343308203E-002  -5.8324786686616406E-002  -5.8324786686616406E-002
In SUPER-cell, number of atoms:   96   48   48 total:  192
POSCAR_STRCT atoms = 192
Accepted radius = 11 with 192 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ ===
/data/qhong7/qhong7/sluschi_auto/03d06c4b-406f-44c3-92e5-740113f89c38/Ti16C8N8/Dir_lammps
['Ti', 'C', 'N']
elements: ['Ti', 'C', 'N']
counts: [96, 48, 48]
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 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 500/1, step_param=1000
Pressure trial 1: scale=1.0
Pressure = -3282.059422
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1000 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 1000/1, step_param=1000
Pressure trial 1: scale=1.0
Pressure = 26174.1559
Pressure trial 2: scale=1.01
Pressure = -37011.4853
Pressure trial 3: scale=1.0050000000000001
Pressure = -6243.97365
Pressure trial 4: scale=1.0000000000000002
Pressure = 26174.1877
Pressure trial 5: scale=1.0025000000000002
Pressure = 10278.16192
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1500 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 1500/1, step_param=1000
Pressure trial 1: scale=1.0025000000000002
Pressure = 45163.0473
Pressure trial 2: scale=1.0125000000000002
Pressure = -18021.675
Pressure trial 3: scale=1.0075000000000003
Pressure = 11250.10122
Pressure trial 4: scale=1.0100000000000002
Pressure = -3865.491395
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
2000 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 2000/1, step_param=1000
Pressure trial 1: scale=1.0100000000000002
Pressure = 109538.2675
Pressure trial 2: scale=1.0200000000000002
Pressure = 70919.7196
Pressure trial 3: scale=1.0300000000000002
Pressure = 19342.36627
Pressure trial 4: scale=1.0400000000000003
Pressure = -12715.599212
Pressure trial 5: scale=1.0350000000000004
Pressure = 10825.48699
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
500, 500, 1
Adaptive temp step = 100
500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1000, 1000, 1
Adaptive temp step = 100
1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1500, 1500, 1
Adaptive temp step = 100
1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
2000, 2000, 1
Adaptive temp step = 100
2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 4 trajectories
Wrote phase_pred.csv: {'solid': 4}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6630.6742628131296
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 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 2800/1, step_param=1000
Pressure trial 1: scale=1.0350000000000004
Pressure = 67678.47338
Pressure trial 2: scale=1.0450000000000004
Pressure = 27283.4647
Pressure trial 3: scale=1.0550000000000004
Pressure = -10759.43754
Pressure trial 4: scale=1.0500000000000005
Pressure = 8565.034164
Pressure trial 5: scale=1.0525000000000004
Pressure = -1671.780838
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2800 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 5 trajectories
Wrote phase_pred.csv: {'solid': 5}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9726.0361382461979
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 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 3600/1, step_param=1000
Pressure trial 1: scale=1.0525000000000004
Pressure = 51725.7329
Pressure trial 2: scale=1.0625000000000004
Pressure = 16670.1817
Pressure trial 3: scale=1.0725000000000005
Pressure = -8739.90073
Pressure trial 4: scale=1.0675000000000006
Pressure = 339.10506
Production: at most 8 blocks of 10000 steps, including the first

slurm.65731975.out

SLUSCHI_MLP=MatterSim-v1.0.0-5M
SLUSCHI_CONDA_ENV=chgnet
Thu Oct 15 20:55:08 2026       
+-----------------------------------------------------------------------------------------+
| NVIDIA-SMI 615.71.09              KMD Version: 615.71.09     CUDA UMD Version: 13.4     |
+-----------------------------------------+------------------------+----------------------+
| GPU  Name                 Persistence-M | Bus-Id          Disp.A | Volatile Uncorr. ECC |
| Fan  Temp   Perf          Pwr:Usage/Cap |           Memory-Usage | GPU-Util  Compute M. |
|                                         |                        |               MIG M. |
|=========================================+========================+======================|
|   0  NVIDIA A100-SXM4-80GB          On  |   00000000:C1:00.0 Off |                    0 |
| N/A   34C    P0            117W /  500W |       0MiB /  81920MiB |      0%      Default |
|                                         |                        |             Disabled |
+-----------------------------------------+------------------------+----------------------+

+-----------------------------------------------------------------------------------------+
| Processes:                                                                              |
|  GPU   GI   CI              PID   Type   Process name                        GPU Memory |
|        ID   ID                                                               Usage      |
|=========================================================================================|
|  No running processes found                                                             |
+-----------------------------------------------------------------------------------------+
SLUSCHI_MLP=MatterSim-v1.0.0-5M
/data/qhong7/qhong7/sluschi_auto/03d06c4b-406f-44c3-92e5-740113f89c38/POSCAR
POSCAR
None
/data/qhong7/qhong7/sluschi_auto/03d06c4b-406f-44c3-92e5-740113f89c38/POSCAR_Ti16C8N8
POSCAR_Ti16C8N8
<re.Match object; span=(0, 15), match='POSCAR_Ti16C8N8'>
/data/qhong7/qhong7/sluschi_auto/03d06c4b-406f-44c3-92e5-740113f89c38/job.json
job.json
None
/data/qhong7/qhong7/sluschi_auto/03d06c4b-406f-44c3-92e5-740113f89c38/jobsub_gpu_sol
jobsub_gpu_sol
None
/data/qhong7/qhong7/sluschi_auto/03d06c4b-406f-44c3-92e5-740113f89c38/slurm.65731975.err
slurm.65731975.err
None
/data/qhong7/qhong7/sluschi_auto/03d06c4b-406f-44c3-92e5-740113f89c38/slurm.65731975.out
slurm.65731975.out
None
/data/qhong7/qhong7/sluschi_auto/03d06c4b-406f-44c3-92e5-740113f89c38/submit_stderr.log
submit_stderr.log
None
/data/qhong7/qhong7/sluschi_auto/03d06c4b-406f-44c3-92e5-740113f89c38/submit_stdout.log
submit_stdout.log
None
Preparing /data/qhong7/qhong7/sluschi_auto/03d06c4b-406f-44c3-92e5-740113f89c38/Ti16C8N8 from POSCAR_Ti16C8N8
Selected MLP: MatterSim-v1.0.0-5M
  Running: /data/qhong7/qhong7/sluschi_lammps/src/SLUSCHI_lammps
  Submitted successfully: /data/qhong7/qhong7/sluschi_auto/03d06c4b-406f-44c3-92e5-740113f89c38/Ti16C8N8
All jobs processed.
launch_sluschi.py finished. Monitoring FlagStop.out...

submit_stderr.log

sbatch: Default cpus_per_task applied: 1
sbatch: Default memory applied: 24000 MB per GPU

submit_stdout.log

65731975

Job 03d06c4b-406f-44c3-92e5-740113f89c38

Job Information

Melting Temperature

Melting Thermodynamics

Reported heat-capacity estimates

uMLIP volumes at melting

Returned Output Files