SLUSCHI Job 5c42b41e-a21f-4371-86a6-f2382d3d908d

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]
10.4544 ± 0.0302	10.742 ± 0.0459	0.287511 ± 0.0352

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:
   0.0000000000000000        10.060359999999999        6.7393070000000002     
  -8.9816900000000004       -5.0301799999999997        6.7393070000000002     
   8.9816900000000004       -5.0301799999999997        6.7393070000000002     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    12.109    12.304    12.304    93.768    91.995    91.995
In UNIT-cell, number of atoms:   12    4 total:    16
Inverse Matrix is:
   0.0000000000000000       -5.5668810658127808E-002   5.5668810658127808E-002
   6.6266680980269763E-002  -3.3133340490134881E-002  -3.3133340490134881E-002
   4.9461069711371410E-002   4.9461069711371410E-002   4.9461069711371410E-002
In SUPER-cell, number of atoms:  144   48 total:  192
POSCAR_STRCT atoms = 192
Accepted radius = 11 with 192 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /u/hqj/sluschi-up/src ===
/projects/bhin/hqj/sluschi_auto/5c42b41e-a21f-4371-86a6-f2382d3d908d/Fe12C4/Dir_lammps
['Fe', 'C']
elements: ['Fe', 'C']
counts: [144, 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 = 25184.644
Pressure trial 2: scale=1.01
Pressure = -21494.8329
Pressure trial 3: scale=1.0050000000000001
Pressure = 1023.324457
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=1.0050000000000001
Pressure = 64081.7357
Pressure trial 2: scale=1.0150000000000001
Pressure = 22743.3489
Pressure trial 3: scale=1.0250000000000001
Pressure = -18335.87466
Pressure trial 4: scale=1.0200000000000002
Pressure = 377.905712
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=1.0200000000000002
Pressure = 39362.96336
Pressure trial 2: scale=1.0300000000000002
Pressure = 457.099914
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Initial scan stopped at 1500 K: confirmed liquid. Fitting before further MD.
Wrote summary.csv and summary.out for 3 trajectories
Wrote phase_pred.csv: {'solid': 2, 'liquid': 1}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
FIT NOW: reporting the partial batch before further MD.
=== running MPFit ===
Melting temperature and std error: 1017.1957800000000 5211.7406129288047
500 1 0 1
1000 1 0 1
1500 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1250.0000000000000 K
1250, 1250, 1
Adaptive temp step = 100
1250 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 1250/1, step_param=1000
Pressure trial 1: scale=1.0200000000000002
Pressure = 17654.4367
Pressure trial 2: scale=1.0300000000000002
Pressure = -15701.73988
Pressure trial 3: scale=1.0250000000000004
Pressure = 599.24739
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1250 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': 3, 'liquid': 1}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 1275.4312499999999 4933.8716706772184
500 1 0 1
1000 1 0 1
1250 1 0 1
1500 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1375.0000000000000 K
1375, 1375, 1
Adaptive temp step = 100
1375 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 1375/1, step_param=1000
Pressure trial 1: scale=1.0250000000000004
Pressure = 15285.208
Pressure trial 2: scale=1.0350000000000004
Pressure = -17446.994718
Pressure trial 3: scale=1.0300000000000005
Pressure = -5623.887462
Pressure trial 4: scale=1.0250000000000006
Pressure = 10800.47381
Pressure trial 5: scale=1.0275000000000005
Pressure = -2531.245452
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1375 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': 4, 'liquid': 1}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 1390.0826049999998 4730.7124940052590
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 1 0 1
1500 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
1375, 1375, 4
Adaptive temp step = 100
1375 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 1375/2, step_param=1100
Pressure trial 1: scale=1.0275000000000005
Pressure = 2592.87636
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1375 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 1375/3, step_param=1200
Pressure trial 1: scale=1.0275000000000005
Pressure = 2882.12491
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1375 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 1375/4, step_param=1300
Pressure trial 1: scale=1.0275000000000005
Pressure = 2313.323142
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1375 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
1500, 1500, 4
Adaptive temp step = 100
1500 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 1500/2, step_param=1100
Pressure trial 1: scale=1.0300000000000002
Pressure = -4571.922262
Production: at most 8 blocks of 10000 steps, including the first
Unresolved at the 8-block limit; excluded from solid/liquid counts
Completed! Phase: unresolved
FIT NOW: 1500/2 is unresolved at its block limit. No further MD in this batch before fitting.
Wrote summary.csv and summary.out for 9 trajectories
Wrote phase_pred.csv: {'solid': 7, 'liquid': 1, 'unresolved': 1}
Wrote jobs_results.out (weighted counts); 1 unresolved trajectories
FIT NOW: reporting the partial batch before further MD.
=== running MPFit ===
Melting temperature and std error: 1491.8589719679999 3961.2115270035692
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 4 0 4
1500 0.5 1.5 2
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 1 MD duplicate(s) at 1700.0000000000000 K
1500, 1500, 4
Adaptive temp step = 100
1500 K: 2/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 1500/3, step_param=1200
Pressure trial 1: scale=1.0300000000000002
Pressure = 4825.4422
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1500 K: 3/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 1500/4, step_param=1300
Pressure trial 1: scale=1.0300000000000002
Pressure = 1584.344363
Production: at most 8 blocks of 10000 steps, including the first
Unresolved at the 8-block limit; excluded from solid/liquid counts
Completed! Phase: unresolved
FIT NOW: 1500/4 is unresolved at its block limit. No further MD in this batch before fitting.
Wrote summary.csv and summary.out for 11 trajectories
Wrote phase_pred.csv: {'solid': 7, 'liquid': 2, 'unresolved': 2}
Wrote jobs_results.out (weighted counts); 2 unresolved trajectories
FIT NOW: reporting the partial batch before further MD.
=== running MPFit ===
Melting temperature and std error: 1491.0952318220002 4093.6867261493267
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 4 0 4
1500 1 3 4
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1700.0000000000000 K
1700, 1700, 1
Adaptive temp step = 100
1700 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 1700/1, step_param=1000
Pressure trial 1: scale=1.0300000000000002
Pressure = 19877.14876
Pressure trial 2: scale=1.0400000000000003
Pressure = -17294.41438
Pressure trial 3: scale=1.0350000000000004
Pressure = 1179.96274
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1700 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 12 trajectories
Wrote phase_pred.csv: {'solid': 7, 'liquid': 3, 'unresolved': 2}
Wrote jobs_results.out (weighted counts); 2 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 1493.2351552412481 4003.8418249792367
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 4 0 4
1500 1 3 4
1700 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1700.0000000000000 K
next job: 4 MD duplicate(s) at 1700.0000000000000 K
1700, 1700, 4
Adaptive temp step = 100
1700 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 1700/2, step_param=1100
Pressure trial 1: scale=1.0350000000000004
Pressure = 5846.731357
Pressure trial 2: scale=1.0450000000000004
Pressure = -30698.7479
Pressure trial 3: scale=1.0400000000000005
Pressure = -14491.35851
Pressure trial 4: scale=1.0350000000000006
Pressure = 7046.654216
Pressure trial 5: scale=1.0375000000000005
Pressure = -2881.628678
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1700 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 1700/3, step_param=1200
Pressure trial 1: scale=1.0375000000000005
Pressure = -5341.48887
Pressure trial 2: scale=1.0325000000000006
Pressure = 3189.341192
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1700 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 1700/4, step_param=1300
Pressure trial 1: scale=1.0325000000000006
Pressure = 7141.36513
Pressure trial 2: scale=1.0425000000000006
Pressure = -22659.290149
Pressure trial 3: scale=1.0375000000000008
Pressure = -12623.78356
Pressure trial 4: scale=1.0325000000000009
Pressure = 10292.62844
Pressure trial 5: scale=1.0350000000000008
Pressure = -395.670186
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1700 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
1700, 1700, 4
Adaptive temp step = 100
1700 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 15 trajectories
Wrote phase_pred.csv: {'solid': 7, 'liquid': 6, 'unresolved': 2}
Wrote jobs_results.out (weighted counts); 2 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 1477.7789355553550 39.013779935824402
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 4 0 4
1500 1 3 4
1700 0 4 4
 current fit
           1   1477.7789355553550        39.013779935824402     
 possibilities:
 current fit
           0   1477.7789355553550        39.013779935824402     
 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  -8.385160         0.128383          995.810633   10.171736            3555.205411   -0.00000121   down        3.41141360e-07      P1 (1)  solid       solid       solid        1.75452700e-08   6.38909754e-07    Both original halves agree                        11100         RESOLVED       
1250/1  -8.344825         0.163232          1266.115525  10.279241            3808.161313   -0.00000432   down        3.13262228e-07      P1 (1)  solid       solid       solid        0.00000000e+00   7.70717168e-07    Both original halves agree                        11100         RESOLVED       
1375/1  -8.319343         0.176138          1366.220925  10.343271            11536.890545  -0.00000211   down        7.16539725e-07      P1 (1)  solid       solid       solid        3.05092800e-09   1.43002852e-06    Both original halves agree                        11100         RESOLVED       
1375/2  -8.319586         0.177302          1375.246715  10.413149            929.160641    -0.00000155   down        5.51221804e-07      P1 (1)  solid       solid       solid        0.00000000e+00   1.28300555e-06    Both original halves agree                        21200         RESOLVED       
1375/3  -8.313317         0.176938          1372.424780  10.434938            -1817.618752  -0.00000033   down        1.45117807e-06      P1 (1)  solid       solid       solid        0.00000000e+00   2.78822686e-06    Both original halves agree                        41300         RESOLVED       
1375/4  -8.319715         0.176447          1368.615025  10.403764            652.679827    -0.00000160   down        1.11555715e-06      P1 (1)  solid       solid       solid        8.22765230e-09   2.17295825e-06    Both original halves agree                        21400         RESOLVED       
1500/1  -8.215782         0.194087          1505.444675  10.725778            2399.088951   0.00000084    up          1.15991284e-05      P1 (1)  liquid      liquid      liquid       1.03318948e-05   1.28663620e-05    Both original halves agree                        61100         RESOLVED       
1500/2  -8.254625         0.194697          1510.176545  10.617687            -1145.675391  0.00000012    up          5.20326543e-06      P1 (1)  unresolved  solid       unresolved   2.94713419e-06   7.45939667e-06    Motion lies between the solid and liquid cutoffs  81200         CONTINUE +10000
1500/3  -8.207783         0.194414          1507.978640  10.800799            -4897.304179  0.00000129    up          1.42659607e-05      P1 (1)  liquid      liquid      liquid       1.35376108e-05   1.49943106e-05    Both original halves agree                        51300         RESOLVED       
1500/4  -8.266137         0.193435          1500.383720  10.595254            -2242.161456  0.00000006    up          3.27271288e-06      P1 (1)  unresolved  solid       unresolved   1.50795600e-06   5.03746977e-06    Motion lies between the solid and liquid cutoffs  81400         CONTINUE +10000
1700/1  -8.161991         0.220579          1710.930125  10.967324            -4586.221891  0.00000404    up          2.51184302e-05      P1 (1)  liquid      liquid      liquid       2.21048251e-05   2.27187446e-05    Both original halves agree                        21100         RESOLVED       
1700/2  -8.159777         0.217543          1687.383905  10.979876            -4368.410001  0.00000417    up          2.84796165e-05      P1 (1)  liquid      liquid      liquid       2.63398246e-05   3.06194083e-05    Both original halves agree                        21200         RESOLVED       
1700/3  -8.163561         0.219944          1706.005650  10.925208            -1018.223289  0.00000569    up          3.09402397e-05      P1 (1)  liquid      liquid      liquid       2.95024137e-05   3.23780657e-05    Both original halves agree                        11300         RESOLVED       
1700/4  -8.163954         0.220419          1709.687200  10.948840            -2866.004475  0.00000342    up          2.43821398e-05      P1 (1)  liquid      liquid      liquid       2.27134518e-05   2.60508279e-05    Both original halves agree                        21400         RESOLVED       
500/1   -8.493927         0.064023          496.598283   9.862265             -970.060709   0.00000030    up          0.00000000e+00      P1 (1)  solid       solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree                        11100         RESOLVED       
======================================================================================================================================================
Wrote summary.csv and summary.out for 15 trajectories
Wrote phase_pred.csv: {'solid': 7, 'liquid': 6, 'unresolved': 2}
Wrote jobs_results.out (weighted counts); 2 unresolved trajectories
Wrote /projects/bhin/hqj/sluschi_auto/5c42b41e-a21f-4371-86a6-f2382d3d908d/Fe12C4/Dir_lammps/cost_table.out
Collected 53 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 15
Total log files (incl. subruns)  = 53
Total wall time                 = 9:51:05
Total seconds                  = 35465
Total GPU hours                = 9.85
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = Unknown
N rows with PBE energy = 0
MT_LMP = 1477.778935555355
STD_LMP = 39.0137799358244
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 = 1477.778935555355
STD_LMP = 39.0137799358244
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

Fe12 C4
1.0
   4.4908450000000002    0.0000000000000000    0.0000000000000000
   0.0000000000000000    5.0301799999999997    0.0000000000000000
   0.0000000000000000    0.0000000000000000    6.7393070000000002
Fe C
12 4
direct
   0.8371200000000000    0.0366610000000000    0.2500000000000000 Fe
   0.3371200000000000    0.4633390000000000    0.7500000000000000 Fe
   0.6628800000000000    0.5366610000000001    0.2500000000000000 Fe
   0.1628800000000000    0.9633389999999999    0.7500000000000000 Fe
   0.3321010000000000    0.1773700000000000    0.0683740000000000 Fe
   0.8321010000000000    0.3226300000000000    0.9316260000000000 Fe
   0.1678990000000000    0.6773700000000000    0.4316260000000000 Fe
   0.6678990000000000    0.8226300000000000    0.5683740000000000 Fe
   0.6678990000000000    0.8226300000000000    0.9316260000000000 Fe
   0.1678990000000000    0.6773700000000000    0.0683740000000000 Fe
   0.8321010000000000    0.3226300000000000    0.5683740000000000 Fe
   0.3321010000000000    0.1773700000000000    0.4316260000000000 Fe
   0.4390680000000000    0.8769940000000001    0.2500000000000000 C
   0.9390680000000000    0.6230059999999999    0.7500000000000000 C
   0.0609320000000000    0.3769940000000000    0.2500000000000000 C
   0.5609320000000000    0.1230060000000000    0.7500000000000000 C

Returned Output Files

No output files have been received yet.

Job 5c42b41e-a21f-4371-86a6-f2382d3d908d

Job Information

Melting Temperature

Melting Temperature Fit

Melting Thermodynamics

Reported heat-capacity estimates

uMLIP volumes at melting

Returned Output Files