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Job c405d71e-70b5-4fb4-b8a4-3f5b809e13f8

Job Information

Name
AcTiO3
MLP
MatterSim-v1.0.0-5M
Space group
Pm-3m (221)
Materials Project
mp-865927
Status
Completed
Worker
dt-login04.delta.ncsa.illinois.edu-98131
Created
20261012 01:20:28
Updated
20261015 22:13:11

Melting Temperature

uMLIP: 2198 +/- 108 K
The fit figure below shows the trajectory counts at each temperature and the MPFit result.

Melting Temperature Fit

Download MPFit Figure
MPFit

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 ΔHuMLIP/Tm,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 Cp,solid Cp,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

Vsolid [ų/atom] Vliquid [ų/atom] ΔV [ų/atom]
14.7424 ± 0.362 19.1377 ± 0.883 4.39523 ± 0.957
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        7.9916400200000002       -7.9916400200000002     
   0.0000000000000000        7.9916400200000002        7.9916400200000002     
   11.987460030000001        0.0000000000000000        0.0000000000000000     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.302    11.302    11.987    90.000    90.000    90.000
In UNIT-cell, number of atoms:    1    1    3 total:     5
Inverse Matrix is:
   0.0000000000000000       -0.0000000000000000        8.3420507555177228E-002
   6.2565380666382925E-002   6.2565380666382925E-002  -0.0000000000000000     
  -6.2565380666382925E-002   6.2565380666382925E-002   0.0000000000000000     
In SUPER-cell, number of atoms:   24   24   72 total:  120
POSCAR_STRCT atoms = 120
Accepted radius = 11 with 120 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /u/hqj/sluschi-up/src ===
/projects/bhin/hqj/sluschi_auto/c405d71e-70b5-4fb4-b8a4-3f5b809e13f8/AcTiO3/Dir_lammps
['Ac', 'Ti', 'O']
elements: ['Ac', 'Ti', 'O']
counts: [24, 24, 72]
solid atom IDs: 1:120
liquid atom IDs: 121:240
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 = 12534.47665
Pressure trial 2: scale=1.01
Pressure = -25306.5238
Pressure trial 3: scale=1.0050000000000001
Pressure = -7054.97846
Pressure trial 4: scale=1.0000000000000002
Pressure = 12534.38152
Pressure trial 5: scale=1.0025000000000002
Pressure = 2228.874382
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=1.0025000000000002
Pressure = 33053.5607
Pressure trial 2: scale=1.0125000000000002
Pressure = -7411.21787
Pressure trial 3: scale=1.0075000000000003
Pressure = 10484.07457
Pressure trial 4: scale=1.0100000000000002
Pressure = 1079.452544
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=1.0100000000000002
Pressure = 35780.5783
Pressure trial 2: scale=1.0200000000000002
Pressure = 1380.869045
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=1.0200000000000002
Pressure = 51649.4094
Pressure trial 2: scale=1.0300000000000002
Pressure = 24551.410878
Pressure trial 3: scale=1.0400000000000003
Pressure = -1750.44233
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 6601.7557741977871
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=1.0400000000000003
Pressure = 79009.8257
Pressure trial 2: scale=1.0500000000000003
Pressure = 49144.454
Pressure trial 3: scale=1.0600000000000003
Pressure = 44061.3642
Pressure trial 4: scale=1.0700000000000003
Pressure = 24812.6597
Pressure trial 5: scale=1.0800000000000003
Pressure = 10174.516976
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
2800 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Initial scan stopped at 2800 K: confirmed liquid. Fitting before further MD.
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
FIT NOW: reporting the partial batch before further MD.
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10818.960781080646
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2400.0000000000000 K
2400, 2400, 1
Adaptive temp step = 100
2400 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 2400/1, step_param=1000
Pressure trial 1: scale=1.0400000000000003
Pressure = 43355.5587
Pressure trial 2: scale=1.0500000000000003
Pressure = 27752.4552
Pressure trial 3: scale=1.0600000000000003
Pressure = 17517.88742
Pressure trial 4: scale=1.0700000000000003
Pressure = 14858.645749
Pressure trial 5: scale=1.0800000000000003
Pressure = -4280.298015
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
2400 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 6 trajectories
Wrote phase_pred.csv: {'solid': 4, 'liquid': 2}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2049.8939384000000 10862.229212296885
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 0 1 1
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 2000/2, step_param=1100
Pressure trial 1: scale=1.0400000000000003
Pressure = 8875.728805
Pressure trial 2: scale=1.0500000000000003
Pressure = -7615.22921
Pressure trial 3: scale=1.0450000000000004
Pressure = -15694.50141
Pressure trial 4: scale=1.0400000000000005
Pressure = 1253.35814
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2000 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 2000/3, step_param=1200
Pressure trial 1: scale=1.0400000000000005
Pressure = 10722.136168
Pressure trial 2: scale=1.0500000000000005
Pressure = -3621.00465
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2000 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 2000/4, step_param=1300
Pressure trial 1: scale=1.0500000000000005
Pressure = -2466.84918
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
2400, 2400, 4
Adaptive temp step = 100
2400 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 2400/2, step_param=1100
Pressure trial 1: scale=1.0800000000000003
Pressure = 9474.29455
Pressure trial 2: scale=1.0900000000000003
Pressure = -5909.63338
Pressure trial 3: scale=1.0850000000000004
Pressure = -10909.455099
Pressure trial 4: scale=1.0800000000000005
Pressure = -1705.074974
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
2400 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 2400/3, step_param=1200
Pressure trial 1: scale=1.0800000000000005
Pressure = -1854.44348
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
2400 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 2400/4, step_param=1300
Pressure trial 1: scale=1.0800000000000005
Pressure = 7178.79996
Pressure trial 2: scale=1.0900000000000005
Pressure = -8756.324071
Pressure trial 3: scale=1.0850000000000006
Pressure = 688.04934
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
2400 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 12 trajectories
Wrote phase_pred.csv: {'solid': 7, 'liquid': 5}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2197.7265041147853 107.76118953419028
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 0 4 4
2800 0 1 1
 current fit
           1   2197.7265041147853        107.76118953419028     
 possibilities:
 current fit
           0   2197.7265041147853        107.76118953419028     
 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  -8.423398         0.128120          995.329922   13.610824            -192.443203   0.00000056    up          0.00000000e+00              solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11100         RESOLVED   
1500/1  -8.352018         0.193289          1501.606555  13.928418            1705.225292   -0.00000096   down        8.03869421e-08      P1 (1)  solid   solid       solid        3.76335001e-08   0.00000000e+00    Both original halves agree  11100         RESOLVED   
2000/1  -8.247638         0.258174          2005.677325  14.439375            6078.850990   -0.00000555   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11100         RESOLVED   
2000/2  -8.276972         0.256635          1993.725790  14.169184            12222.912915  -0.00000860   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11200         RESOLVED   
2000/3  -8.151377         0.255197          1982.547530  15.749188            -126.239051   0.00000366    up          0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11300         RESOLVED   
2000/4  -8.286571         0.258425          2007.628010  14.038820            21969.943000  -0.00001173   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   8.88990486e-09    Both original halves agree  11400         RESOLVED   
2400/1  -8.000596         0.306896          2384.181715  18.527017            10089.775475  0.00000286    up          2.88862413e-05      P1 (1)  liquid  liquid      liquid       2.65317900e-05   3.12406926e-05    Both original halves agree  11100         RESOLVED   
2400/2  -7.996236         0.306817          2383.569340  18.907730            13407.423318  0.00000437    up          3.55723086e-05      P1 (1)  liquid  liquid      liquid       3.68520831e-05   3.42925340e-05    Both original halves agree  11200         RESOLVED   
2400/3  -8.001807         0.311216          2417.744245  18.416732            18079.198525  0.00000520    up          2.91663775e-05      P1 (1)  liquid  liquid      liquid       3.18497088e-05   2.64830463e-05    Both original halves agree  11300         RESOLVED   
2400/4  -7.957168         0.311383          2419.040120  20.518433            1923.914724   0.00000394    up          2.43321201e-05      P1 (1)  liquid  liquid      liquid       1.59723529e-05   3.26918873e-05    Both original halves agree  21400         RESOLVED   
2800/1  -7.923452         0.360382          2799.703855  19.003102            12339.763160  0.00000639    up          4.51037381e-05      P1 (1)  liquid  liquid      liquid       1.69338729e-05   6.18659016e-05    Both original halves agree  11100         RESOLVED   
500/1   -8.493114         0.063858          496.092219   13.306798            60.617989     0.00000025    up          6.42362251e-09              solid   solid       solid        0.00000000e+00   4.44642886e-08    Both original halves agree  11100         RESOLVED   
======================================================================================================================================================
Wrote summary.csv and summary.out for 12 trajectories
Wrote phase_pred.csv: {'solid': 7, 'liquid': 5}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
Wrote /projects/bhin/hqj/sluschi_auto/c405d71e-70b5-4fb4-b8a4-3f5b809e13f8/AcTiO3/Dir_lammps/cost_table.out
Collected 51 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 12
Total log files (incl. subruns)  = 51
Total wall time                 = 2:23:13
Total seconds                  = 8593
Total GPU hours                = 2.39
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 1
MT_LMP = 2197.7265041147853
STD_LMP = 107.76118953419028
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -8.24106542
  PBE_energy_eV_per_atom = -8.24321902
  N_solid_PBE = 1
  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 = 2197.7265041147853
STD_LMP = 107.76118953419028
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 
Ac1 Ti1 O3
1.0
   3.9958200100000001   -0.0000000000000000   -0.0000000000000000
   0.0000000000000000    3.9958200100000001    0.0000000000000000
   0.0000000000000000    0.0000000000000000    3.9958200100000001
Ac Ti O
1 1 3
direct
  -0.0000000000000000   -0.0000000000000000   -0.0000000000000000 Ac
   0.4999990000000000    0.4999990000000000    0.4999990000000000 Ti
   0.4999990000000000    0.4999990000000000   -0.0000000000000000 O
   0.4999990000000000    0.0000000000000000    0.4999990000000000 O
  -0.0000000000000000    0.4999990000000000    0.4999990000000000 O

Returned Output Files

No output files have been received yet.