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Job ed574b7d-3caf-4935-a34d-f2ee2f317a2f

Job Information

Name
LuB6
MLP
MatterSim-v1.0.0-5M
Space group
Pm-3m (221)
Materials Project
mp-12660
Status
Completed
Worker
sc007-608694
Created
20261015 17:44:30
Updated
20261015 21:52:17

Melting Temperature

uMLIP: 2197 +/- 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]
10.3644 ± 0.0887 10.6274 ± 0.131 0.262981 ± 0.136
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        8.1516319999999993       -8.1516319999999993     
   0.0000000000000000        8.1516319999999993        8.1516319999999993     
   12.227447999999999        0.0000000000000000        0.0000000000000000     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.528    11.528    12.227    90.000    90.000    90.000
In UNIT-cell, number of atoms:    1    6 total:     7
Inverse Matrix is:
   0.0000000000000000       -0.0000000000000000        8.1783214289686629E-002
   6.1337410717264965E-002   6.1337410717264965E-002  -0.0000000000000000     
  -6.1337410717264965E-002   6.1337410717264965E-002   0.0000000000000000     
In SUPER-cell, number of atoms:   24  144 total:  168
POSCAR_STRCT atoms = 168
Accepted radius = 11 with 168 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ ===
/data/qhong7/qhong7/sluschi_auto/ed574b7d-3caf-4935-a34d-f2ee2f317a2f/LuB6/Dir_lammps
['Lu', 'B']
elements: ['Lu', 'B']
counts: [24, 144]
solid atom IDs: 1:168
liquid atom IDs: 169:336
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 = 11849.81238
Pressure trial 2: scale=1.01
Pressure = -31377.6261
Pressure trial 3: scale=1.0050000000000001
Pressure = -9843.06894
Pressure trial 4: scale=1.0000000000000002
Pressure = 11374.12208
Pressure trial 5: scale=1.0025000000000002
Pressure = -896.600074
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 = 7429.393006
Pressure trial 2: scale=1.0125000000000002
Pressure = -18455.15
Pressure trial 3: scale=1.0075000000000003
Pressure = -6274.515295
Pressure trial 4: scale=1.0025000000000004
Pressure = 5239.13291
Pressure trial 5: scale=1.0050000000000003
Pressure = 5238.47356
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=1.0050000000000003
Pressure = 28654.4319
Pressure trial 2: scale=1.0150000000000003
Pressure = -5719.621506
Pressure trial 3: scale=1.0100000000000005
Pressure = 13826.64274
Pressure trial 4: scale=1.0125000000000004
Pressure = 6283.882323
Pressure trial 5: scale=1.0150000000000003
Pressure = -9904.166346
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=1.0150000000000003
Pressure = 12299.45586
Pressure trial 2: scale=1.0250000000000004
Pressure = -10584.062825
Pressure trial 3: scale=1.0200000000000005
Pressure = 3125.601993
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 6631.6465572709149
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=1.0200000000000005
Pressure = 32665.11939
Pressure trial 2: scale=1.0300000000000005
Pressure = 6058.24539
Pressure trial 3: scale=1.0400000000000005
Pressure = -12200.82105
Pressure trial 4: scale=1.0350000000000006
Pressure = -6234.202092
Pressure trial 5: scale=1.0300000000000007
Pressure = 4358.48895
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 10806.447751004949
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=1.0200000000000005
Pressure = 13287.785144
Pressure trial 2: scale=1.0300000000000005
Pressure = -4961.55877
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 10872.774881285315
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=1.0200000000000005
Pressure = 6881.023423
Pressure trial 2: scale=1.0300000000000005
Pressure = -22090.40167
Pressure trial 3: scale=1.0250000000000006
Pressure = -1575.677593
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=1.0250000000000006
Pressure = -7858.47562
Pressure trial 2: scale=1.0200000000000007
Pressure = 8387.014576
Pressure trial 3: scale=1.0225000000000006
Pressure = 3575.977081
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=1.0225000000000006
Pressure = -5987.436925
Pressure trial 2: scale=1.0175000000000007
Pressure = 3135.157509
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=1.0300000000000005
Pressure = -5816.947219
Pressure trial 2: scale=1.0250000000000006
Pressure = 7572.3991
Pressure trial 3: scale=1.0275000000000005
Pressure = 1553.50814
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=1.0275000000000005
Pressure = -8118.65493
Pressure trial 2: scale=1.0225000000000006
Pressure = 8829.345668
Pressure trial 3: scale=1.0250000000000006
Pressure = 4226.46414
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=1.0250000000000006
Pressure = 1404.028696
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: 2197.3754577641607 107.62801284933757
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   2197.3754577641607        107.62801284933757     
 possibilities:
 current fit
           0   2197.3754577641607        107.62801284933757     
 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  maise_half  maise_quarter  maise_eighth
1000/1  -6.454599         0.129878          1007.780549  9.852376             4983.053835   -0.00000148   down        1.04754314e-08      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11100         RESOLVED     0.943962    0.939898       0.937556    
1500/1  -6.366705         0.194741          1511.077995  9.916136             9253.295690   -0.00000695   down        5.09437545e-07      P1 (1)  solid   solid       solid        2.39101079e-08   9.94964982e-07    Both original halves agree  11100         RESOLVED     0.939798    0.937036       0.933397    
2000/1  -6.362371         0.258706          2007.408880  10.289213            2447.522246   -0.00000973   down        0.00000000e+00      P1 (1)  solid   solid       solid        3.77484633e-08   0.00000000e+00    Both original halves agree  21100         RESOLVED     0.968830    0.980790       0.978476    
2000/2  -6.316132         0.252482          1959.113160  10.196928            5444.816542   -0.00002125   down        3.80574075e-07      P1 (1)  solid   solid       solid        0.00000000e+00   1.16660003e-06    Both original halves agree  11200         RESOLVED     0.942614    0.962190       0.958065    
2000/3  -6.385965         0.258728          2007.579525  10.398092            -937.778554   -0.00000885   down        6.38973493e-07      Pm (6)  solid   solid       solid        6.69348790e-08   6.28396592e-07    Both original halves agree  21300         RESOLVED     0.988620    0.993384       0.992498    
2000/4  -6.380241         0.256483          1990.164240  10.440634            -2450.452889  -0.00000699   down        3.59987888e-07      P1 (1)  solid   solid       solid        2.91418051e-08   6.90833970e-07    Both original halves agree  31400         RESOLVED     0.987220    0.994896       0.992696    
2400/1  -5.902431         0.310855          2412.060130  10.855051            2248.270183   0.00000418    up          4.45074287e-05      P1 (1)  liquid  liquid      liquid       4.63958742e-05   4.26189832e-05    Both original halves agree  51100         RESOLVED     0.793214    0.797866       0.792123    
2400/2  -6.009200         0.307090          2382.846755  10.625982            1794.855895   0.00000255    up          2.08324279e-05      P1 (1)  liquid  liquid      liquid       1.18024237e-05   2.98624321e-05    Both original halves agree  31200         RESOLVED     0.827793    0.829202       0.840747    
2400/3  -5.902617         0.309269          2399.750040  10.765937            -3212.023647  0.00000488    up          2.79704996e-05      P1 (1)  liquid  liquid      liquid       2.80959800e-05   2.78450192e-05    Both original halves agree  41300         RESOLVED     0.796827    0.789616       0.798843    
2400/4  -5.907400         0.309478          2401.369540  10.873049            -2065.122725  0.00000894    up          6.36765569e-05      P1 (1)  liquid  liquid      liquid       7.25730818e-05   5.47800321e-05    Both original halves agree  31400         RESOLVED     0.785989    0.784813       0.790711    
2800/1  -5.823615         0.360484          2797.152640  11.081328            3188.016080   0.00000837    up          6.70023551e-05      P1 (1)  liquid  liquid      liquid       7.11460214e-05   6.28586888e-05    Both original halves agree  11100         RESOLVED     0.783995    0.782872       0.784169    
500/1   -6.611802         0.064248          498.526193   9.861645             -69.912898    0.00000005    up          0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11100         RESOLVED     0.998858    0.998185       0.997027    
======================================================================================================================================================
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 /data/qhong7/qhong7/sluschi_auto/ed574b7d-3caf-4935-a34d-f2ee2f317a2f/LuB6/Dir_lammps/cost_table.out
Collected 52 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 12
Total log files (incl. subruns)  = 52
Total wall time                 = 3:49:47
Total seconds                  = 13787
Total GPU hours                = 3.83
====================================
Submitted POSCAR 
Lu1 B6
1.0
   4.0758159999999997    0.0000000000000000    0.0000000000000000
   0.0000000000000000    4.0758159999999997    0.0000000000000000
   0.0000000000000000    0.0000000000000000    4.0758159999999997
Lu B
1 6
direct
   0.0000000000000000    0.0000000000000000    0.0000000000000000 Lu
   0.8016080000000000    0.5000000000000000    0.5000000000000000 B
   0.1983920000000000    0.5000000000000000    0.5000000000000000 B
   0.5000000000000000    0.5000000000000000    0.8016080000000000 B
   0.5000000000000000    0.5000000000000000    0.1983920000000000 B
   0.5000000000000000    0.1983920000000000    0.5000000000000000 B
   0.5000000000000000    0.8016080000000000    0.5000000000000000 B

Returned Output Files

No output files have been received yet.