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Job 64cbea0e-1e81-4e49-91ae-f5cbcb35ba35

Job Information

Name
Cu2Sb
MLP
MatterSim-v1.0.0-5M
Space group
P4/nmm (129)
Materials Project
mp-1825
Status
Completed
Worker
dt-login04.delta.ncsa.illinois.edu-98131
Created
20261012 11:50:23
Updated
20261015 15:09:54

Melting Temperature

uMLIP: 812 +/- 35 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]
17.9906 ± 0.0834 18.4369 ± 0.113 0.446339 ± 0.119
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        0.0000000000000000       -11.986488520000000     
   8.0405948800000004        8.0405948800000004        0.0000000000000000     
   8.0405948800000004       -8.0405948800000004        0.0000000000000000     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.986    11.371    11.371    90.000    90.000    90.000
In UNIT-cell, number of atoms:    4    2 total:     6
Inverse Matrix is:
   0.0000000000000000        6.2184453695545476E-002   6.2184453695545476E-002
   0.0000000000000000        6.2184453695545476E-002  -6.2184453695545476E-002
  -8.3427268822846207E-002   0.0000000000000000        0.0000000000000000     
In SUPER-cell, number of atoms:   64   32 total:   96
POSCAR_STRCT atoms = 96
Accepted radius = 11 with 96 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /u/hqj/sluschi-up/src ===
/projects/bhin/hqj/sluschi_auto/64cbea0e-1e81-4e49-91ae-f5cbcb35ba35/Cu4Sb2/Dir_lammps
['Cu', 'Sb']
elements: ['Cu', 'Sb']
counts: [64, 32]
solid atom IDs: 1:96
liquid atom IDs: 97:192
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 = 35337.7925
Pressure trial 2: scale=1.01
Pressure = 12356.80164
Pressure trial 3: scale=1.02
Pressure = -7959.267594
Pressure trial 4: scale=1.0150000000000001
Pressure = 1948.37074
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=1.0150000000000001
Pressure = 28833.9082
Pressure trial 2: scale=1.0250000000000001
Pressure = 10381.51963
Pressure trial 3: scale=1.0350000000000001
Pressure = -4296.902194
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Initial scan stopped at 1000 K: confirmed liquid. Fitting before further MD.
Wrote summary.csv and summary.out for 2 trajectories
Wrote phase_pred.csv: {'liquid': 1, 'solid': 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: 511.99808600000000 3494.1387898546468
500 1 0 1
1000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 750.00000000000000 K
750, 750, 1
Adaptive temp step = 100
750 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 750/1, step_param=1000
Pressure trial 1: scale=1.0150000000000001
Pressure = 11805.33476
Pressure trial 2: scale=1.0250000000000001
Pressure = -6627.0195
Pressure trial 3: scale=1.0200000000000002
Pressure = 1639.738654
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
750 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 3 trajectories
Wrote phase_pred.csv: {'liquid': 1, 'solid': 2}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 762.45089599999994 3482.8927070829691
500 1 0 1
750 1 0 1
1000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 875.00000000000000 K
875, 875, 1
Adaptive temp step = 100
875 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 875/1, step_param=1000
Pressure trial 1: scale=1.0200000000000002
Pressure = 9837.33024
Pressure trial 2: scale=1.0300000000000002
Pressure = -7595.14478
Pressure trial 3: scale=1.0250000000000004
Pressure = 761.127954
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
875 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 4 trajectories
Wrote phase_pred.csv: {'liquid': 2, 'solid': 2}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 762.45089599999994 3488.6379932938171
500 1 0 1
750 1 0 1
875 0 1 1
1000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
750, 750, 4
Adaptive temp step = 100
750 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 750/2, step_param=1100
Pressure trial 1: scale=1.0200000000000002
Pressure = 1918.351946
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
750 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 750/3, step_param=1200
Pressure trial 1: scale=1.0200000000000002
Pressure = 2633.23295
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
750 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 750/4, step_param=1300
Pressure trial 1: scale=1.0200000000000002
Pressure = 4317.19812
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
750 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
875, 875, 4
Adaptive temp step = 100
875 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 875/2, step_param=1100
Pressure trial 1: scale=1.0250000000000004
Pressure = 3650.09246
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
875 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 875/3, step_param=1200
Pressure trial 1: scale=1.0250000000000004
Pressure = 2713.414783
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
875 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 875/4, step_param=1300
Pressure trial 1: scale=1.0250000000000004
Pressure = 4881.1982
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
875 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 10 trajectories
Wrote phase_pred.csv: {'liquid': 5, 'solid': 5}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 811.84279820597601 34.224200384687016
500 1 0 1
750 4 0 4
875 0 4 4
1000 0 1 1
 current fit
           1   811.84279820597601        34.224200384687016     
 possibilities:
 current fit
           0   811.84279820597601        34.224200384687016     
 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  -3.825936         0.128846          1002.015764  18.699356            689.122671    0.00000115    up          2.87657837e-05      P1 (1)  liquid  liquid      liquid       1.87647218e-05   3.83763892e-05    Both original halves agree  11100         RESOLVED   
500/1   -3.988395         0.064040          498.029333   17.459069            1612.539235   -0.00000131   down        1.24153505e-06      P1 (1)  solid   solid       solid        0.00000000e+00   2.73287250e-06    Both original halves agree  11100         RESOLVED   
750/1   -3.940903         0.096705          752.059869   17.775141            1799.347668   -0.00000098   down        0.00000000e+00      P1 (1)  solid   solid       solid        8.46555160e-08   0.00000000e+00    Both original halves agree  11100         RESOLVED   
750/2   -3.937441         0.096291          748.836725   17.852956            2440.715198   -0.00000091   down        0.00000000e+00      P1 (1)  solid   solid       solid        1.70543140e-08   0.00000000e+00    Both original halves agree  11200         RESOLVED   
750/3   -3.915067         0.096328          749.131314   17.941308            1364.799442   0.00000238    up          0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11300         RESOLVED   
750/4   -3.928203         0.095583          743.330871   17.971317            335.390694    -0.00000066   down        5.62561696e-07      P1 (1)  solid   solid       solid        0.00000000e+00   1.11227938e-06    Both original halves agree  11400         RESOLVED   
875/1   -3.850645         0.112501          874.901531   18.591278            -2560.457772  0.00000590    up          2.50305611e-05      P1 (1)  liquid  liquid      liquid       2.21811559e-05   2.78799663e-05    Both original halves agree  11100         RESOLVED   
875/2   -3.862279         0.113167          880.083039   18.413546            502.026460    0.00000174    up          1.52585619e-05      P1 (1)  liquid  liquid      liquid       1.44742070e-05   1.60429169e-05    Both original halves agree  21200         RESOLVED   
875/3   -3.857196         0.112425          874.310565   18.446591            2330.042811   0.00000042    up          1.77352185e-05      P1 (1)  liquid  liquid      liquid       1.64663017e-05   1.59429361e-05    Both original halves agree  31300         RESOLVED   
875/4   -3.856015         0.113333          881.374041   18.648642            -1553.966329  0.00000107    up          1.83217913e-05      P1 (1)  liquid  liquid      liquid       1.56395793e-05   2.10040033e-05    Both original halves agree  21400         RESOLVED   
======================================================================================================================================================
Wrote summary.csv and summary.out for 10 trajectories
Wrote phase_pred.csv: {'liquid': 5, 'solid': 5}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
Wrote /projects/bhin/hqj/sluschi_auto/64cbea0e-1e81-4e49-91ae-f5cbcb35ba35/Cu4Sb2/Dir_lammps/cost_table.out
Collected 29 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 10
Total log files (incl. subruns)  = 29
Total wall time                 = 1:41:56
Total seconds                  = 6116
Total GPU hours                = 1.70
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = Unknown
N rows with PBE energy = 0
MT_LMP = 811.842798205976
STD_LMP = 34.224200384687016
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 = 811.842798205976
STD_LMP = 34.224200384687016
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 
Cu4 Sb2
1.0
   4.0202974400000002    0.0000000000000000   -0.0000000000000000
  -0.0000000000000000    4.0202974400000002   -0.0000000000000000
  -0.0000000000000000    0.0000000000000000    5.9932442600000000
Cu Sb
4 2
direct
   0.7500000000000000    0.2500000000000000    0.0000000000000000 Cu
   0.2500000000000000    0.7500000000000000    0.0000000000000000 Cu
   0.2500000000000000    0.2500000000000000    0.2621431700000000 Cu
   0.7500000000000000    0.7500000000000000    0.7378568300000000 Cu
   0.2500000000000000    0.2500000000000000    0.7019222100000000 Sb
   0.7500000000000000    0.7500000000000000    0.2980777900000000 Sb

Returned Output Files

No output files have been received yet.