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Job 1a9f2dd0-4592-461e-9245-28d0b429a10c

Job Information

Name
In2Bi
MLP
Allegro-OAM-L
Space group
P6_3/mmc (194)
Materials Project
mp-aaaabihw
Status
Completed
Worker
sc016-1076240
Created
20260731 11:45:47
Updated
20261015 15:09:01

Melting Temperature

uMLIP: 437 +/- 35 K
PBE-corrected MT: 429 ± 37 K
R2SCAN-corrected MT: 379 ± 31 K
Reported uncertainties are propagated standard errors from the solid/liquid enthalpy sampling and the uncorrected melting-temperature uncertainty.
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)
0.0481372 ± 0.00514 eV/atom
4.64454 ± 0.496 kJ/mol of atoms
0.000110253 ± 1.47e-05 eV/(atom K)
10.6378 ± 1.41 J/(mol of atoms K)
PBE
0.0473041 ± 0.00643 eV/atom
4.56415 ± 0.62 kJ/mol of atoms
Inherited from matched uMLIP estimate
10.6378 ± 1.41 J/(mol of atoms K)
uMLIP (R2SCAN sample set)
0.0481372 ± 0.00514 eV/atom
4.64454 ± 0.496 kJ/mol of atoms
0.000110253 ± 1.47e-05 eV/(atom K)
10.6378 ± 1.41 J/(mol of atoms K)
R2SCAN
0.0417373 ± 0.00504 eV/atom
4.02703 ± 0.486 kJ/mol of atoms
Inherited from matched uMLIP estimate
10.6378 ± 1.41 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]
— — —
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        9.6288047199999998        6.5084409900000004     
  -8.3387872200000004       -4.8144023599999999        6.5084409900000004     
   8.3387872200000004       -4.8144023599999999        6.5084409900000004     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.622    11.622    11.622    91.696    91.696    91.696
In UNIT-cell, number of atoms:    4    2 total:     6
Inverse Matrix is:
   0.0000000000000000       -5.9960757698767617E-002   5.9960757698767617E-002
   6.9236700302160309E-002  -3.4618350151080154E-002  -3.4618350151080154E-002
   5.1215542069980927E-002   5.1215542069980927E-002   5.1215542069980927E-002
In SUPER-cell, number of atoms:   36   18 total:   54
POSCAR_STRCT atoms = 54
Accepted radius = 11 with 54 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/1a9f2dd0-4592-461e-9245-28d0b429a10c/In4Bi2/Dir_lammps
['In', 'Bi']
elements: ['In', 'Bi']
counts: [36, 18]
solid atom IDs: 1:54
liquid atom IDs: 55:108
Original Tm = 1000.0
New temp      = 500
New temp_end  = 2000
500, 2000, 1
Adaptive temp step = 500
500
Start running job (temp, id) 500 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 19373.537400
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 9474.139700
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 1227.680895
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 16089.581670
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = 8902.408812
New scale = 1.04
==============================
Iteration 3
Current scale = 1.04
Pressure = 2546.610010
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 12755.717350
New scale = 1.05
==============================
Iteration 2
Current scale = 1.05
Pressure = 7177.535620
New scale = 1.06
==============================
Iteration 3
Current scale = 1.06
Pressure = 2195.642509
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 8499.769760
New scale = 1.07
==============================
Iteration 2
Current scale = 1.07
Pressure = 4742.573657
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/1a9f2dd0-4592-461e-9245-28d0b429a10c/In4Bi2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/1a9f2dd0-4592-461e-9245-28d0b429a10c/In4Bi2/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 0
liquid = 4
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        0 |        1 |        1
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 0.00 K
Uncertainty = 2287.16 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 0.0000000000000000 2281.4206187089467
500 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 250.0 K
250, 250, 1
Adaptive temp step = 100
250
Start running job (temp, id) 250 1000 ...
Using closest available scale or default: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = -8407.287410
Step reduced to 0.005
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -4836.397925
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/1a9f2dd0-4592-461e-9245-28d0b429a10c/In4Bi2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/1a9f2dd0-4592-461e-9245-28d0b429a10c/In4Bi2/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 1
liquid = 4
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     250 |        1 |        0 |        1
     500 |        0 |        1 |        1
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 252.43 K
Uncertainty = 2081.88 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 252.43026114099999 2087.2026977275668
250 1 0 1
500 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 375.00000000000000 K
375, 375, 1
Adaptive temp step = 100
375
Start running job (temp, id) 375 1000 ...
Using closest available scale or default: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = 960.344026
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/1a9f2dd0-4592-461e-9245-28d0b429a10c/In4Bi2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/1a9f2dd0-4592-461e-9245-28d0b429a10c/In4Bi2/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 4
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     250 |        1 |        0 |        1
     375 |        1 |        0 |        1
     500 |        0 |        1 |        1
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 377.56 K
Uncertainty = 1740.96 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 377.55775199999999 1733.9143629714949
250 1 0 1
375 1 0 1
500 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 375.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
375, 375, 4
Adaptive temp step = 100
375
Start running job (temp, id) 375 1100 ...
Using scale from current temperature folder: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = 1364.634887
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 375 1200 ...
Using scale from current temperature folder: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = 1770.662817
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 375 1300 ...
Using scale from current temperature folder: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = 1309.914785
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 4
Adaptive temp step = 100
500
Start running job (temp, id) 500 1100 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 2452.287835
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1200 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 3328.635430
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1300 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 2495.629889
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/1a9f2dd0-4592-461e-9245-28d0b429a10c/In4Bi2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/1a9f2dd0-4592-461e-9245-28d0b429a10c/In4Bi2/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 7
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     250 |        1 |        0 |        1
     375 |        4 |        0 |        4
     500 |        0 |        4 |        4
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 436.71 K
Uncertainty = 34.59 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 436.80128693137573 34.614337498702888
250 1 0 1
375 4 0 4
500 0 4 4
1000 0 1 1
1500 0 1 1
2000 0 1 1
 current fit
           1   436.80128693137573        34.614337498702888     
 possibilities:
 current fit
           0   436.80128693137573        34.614337498702888     
 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   
------  ----------------  ----------------  -----------  -------------------  ------------  ------------  ----------  ------------------  ------
1000/1  -2.918781         0.127832          998.194166   35.307573            -2218.181519  0.00000215    up          1.670e-04           P1 (1)
1500/1  -2.848250         0.192542          1503.493810  37.976133            -992.684897   0.00000347    up          1.300e-04           P1 (1)
2000/1  -2.799659         0.256600          2003.695450  39.925009            1930.749073   0.00000607    up          1.600e-04           P1 (1)
250/1   -3.072463         0.032240          251.752407   30.342867            1872.086284   0.00000010    up          6.980e-08           P1 (1)
375/1   -3.051418         0.047755          372.899974   31.061782            -1053.853247  0.00000033    up          8.140e-07           P1 (1)
375/2   -3.048942         0.047879          373.872252   30.899012            1148.178161   -0.00000216   down        1.410e-06           P1 (1)
375/3   -3.037937         0.048086          375.483824   31.402106            -840.202877   -0.00000055   down        2.430e-06           P1 (1)
375/4   -3.047026         0.048479          378.557175   30.928180            555.691999    -0.00000223   down        1.380e-06           P1 (1)
500/1   -2.994919         0.063557          496.297182   32.467798            -1016.449596  0.00000177    up          2.520e-05           P1 (1)
500/2   -2.994941         0.064406          502.924157   32.552229            -1738.484344  0.00000097    up          2.820e-05           P1 (1)
500/3   -2.993269         0.064651          504.832948   32.526624            -1265.838291  0.00000030    up          3.550e-05           P1 (1)
500/4   -2.994444         0.062749          489.985758   32.400405            885.010787    0.00000137    up          2.180e-05           P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/1a9f2dd0-4592-461e-9245-28d0b429a10c/In4Bi2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/1a9f2dd0-4592-461e-9245-28d0b429a10c/In4Bi2/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 7
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     250 |        1 |        0 |        1
     375 |        4 |        0 |        4
     500 |        0 |        4 |        4
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 436.61 K
Uncertainty = 34.58 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/1a9f2dd0-4592-461e-9245-28d0b429a10c/In4Bi2/Dir_lammps/cost_table.out
Collected 32 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 12
Total log files (incl. subruns)  = 32
Total wall time                 = 3:09:23
Total seconds                  = 11363
Total GPU hours                = 3.16
====================================

=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 436.60759801032975
STD_LMP = 34.57767895938788
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -3.04533299
  PBE_energy_eV_per_atom = -2.91936488
  N_solid_PBE = 4
  SEM_lammps_solid_PBE = 4.14496213e-03 eV/atom
  SEM_PBE_solid = 5.00668296e-03 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -2.99719574
  PBE_energy_eV_per_atom = -2.87206082
  N_liquid_PBE = 4
  SEM_lammps_liquid_PBE = 3.03471489e-03 eV/atom
  SEM_PBE_liquid = 4.03194238e-03 eV/atom
DH_LMP_raw_PBE = 0.04813725 eV/atom
DH_LMP_PBE = 0.04813725 eV/atom
DH_PBE = 0.04730406 eV/atom
STD_DH_LMP_PBE = 5.13713982e-03 eV/atom
STD_DH_PBE = 6.42833055e-03 eV/atom
COV_DH_PBE_LMP = 3.27957524e-05 (eV/atom)^2
DH_raw_PBE = 0.04730406 eV/atom
MT_PBE = 429.05056799 K
STD_PBE = 36.71589478 K

=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 436.60759801032975
STD_LMP = 34.57767895938788
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -3.04533299
  R2SCAN_energy_eV_per_atom = -34.45142642
  N_solid_R2SCAN = 4
  SEM_lammps_solid_R2SCAN = 4.14496213e-03 eV/atom
  SEM_R2SCAN_solid = 4.04297763e-03 eV/atom
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -2.99719574
  R2SCAN_energy_eV_per_atom = -34.40968915
  N_liquid_R2SCAN = 4
  SEM_lammps_liquid_R2SCAN = 3.03471489e-03 eV/atom
  SEM_R2SCAN_liquid = 3.00892793e-03 eV/atom
DH_LMP_raw_R2SCAN = 0.04813725 eV/atom
DH_LMP_R2SCAN = 0.04813725 eV/atom
DH_R2SCAN = 0.04173727 eV/atom
STD_DH_LMP_R2SCAN = 5.13713982e-03 eV/atom
STD_DH_R2SCAN = 5.03977335e-03 eV/atom
COV_DH_R2SCAN_LMP = 2.57779562e-05 (eV/atom)^2
DH_raw_R2SCAN = 0.04173727 eV/atom
MT_R2SCAN = 378.55949114 K
STD_R2SCAN = 30.70880062 K
=== DFT corrections end ===
Submitted POSCAR 
In4 Bi2
1.0
   2.7795957400000000   -4.8144023599999999   -0.0000000000000000
   2.7795957400000000    4.8144023599999999   -0.0000000000000000
   0.0000000000000000    0.0000000000000000    6.5084409900000004
In Bi
4 2
direct
  -0.0000000000000000    0.0000000000000000    0.5000000000000000 In
   0.0000000000000000    0.0000000000000000    0.0000000000000000 In
   0.3333330000000000    0.6666670000000000    0.7500000000000000 In
   0.6666670000000000    0.3333330000000000    0.2500000000000000 In
   0.3333330000000000    0.6666670000000000    0.2500000000000000 Bi
   0.6666670000000000    0.3333330000000000    0.7500000000000000 Bi

Returned Output Files

No output files have been received yet.