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Job 8b449c1e-c5ee-44db-bb23-a5978c0e6761

Job Information

Name
BaO
MLP
Allegro-OAM-L
Space group
Fm-3m (225)
Materials Project
mp-1342
Status
Completed
Worker
sc020-1460381
Created
20260720 16:48:15
Updated
20261015 15:10:35

Melting Temperature

uMLIP: 2198 +/- 108 K
PBE-corrected MT: 2200 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)
0.203673 eV/atom
19.6515 kJ/mol of atoms
9.27024e-05 eV/(atom K)
8.94442 J/(mol of atoms K)
PBE
0.203944 eV/atom
19.6776 kJ/mol of atoms
Inherited from matched uMLIP estimate
8.94442 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]
— — —
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:
  -4.5566906800000009        6.4441324000000000       -7.8924209200000002     
  -9.1133813600000000       -6.4441324000000000        0.0000000000000000     
  -4.5566906800000009        6.4441324000000000        7.8924209200000002     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.162    11.162    11.162    90.000    90.000    90.000
In UNIT-cell, number of atoms:    1    1 total:     2
Inverse Matrix is:
  -3.6576252015128367E-002  -7.3152504030256735E-002  -3.6576252015128367E-002
   5.1726642570741298E-002  -5.1726642570741312E-002   5.1726642570741298E-002
  -6.3351917626816079E-002   0.0000000000000000        6.3351917626816079E-002
In SUPER-cell, number of atoms:   32   32 total:   64
POSCAR_STRCT atoms = 64
Accepted radius = 11 with 64 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/8b449c1e-c5ee-44db-bb23-a5978c0e6761/BaO/Dir_lammps
['Ba', 'O']
elements: ['Ba', 'O']
counts: [32, 32]
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 = 12426.301470
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -4938.985810
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 8521.901708
New scale = 1.02
==============================
Iteration 2
Current scale = 1.02
Pressure = -4912.421759
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 8063.127490
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = -3629.118129
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 23052.792100
New scale = 1.04
==============================
Iteration 2
Current scale = 1.04
Pressure = 14314.049393
New scale = 1.05
==============================
Iteration 3
Current scale = 1.05
Pressure = 9115.081420
New scale = 1.06
==============================
Iteration 4
Current scale = 1.06
Pressure = 3776.511110
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/8b449c1e-c5ee-44db-bb23-a5978c0e6761/BaO/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8b449c1e-c5ee-44db-bb23-a5978c0e6761/BaO/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 0
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2044.93 K
Uncertainty = 6625.40 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6630.5933523140920
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
Start running job (temp, id) 2800 1000 ...
Using closest available scale or default: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 16425.736450
New scale = 1.07
==============================
Iteration 2
Current scale = 1.07
Pressure = 10190.410370
New scale = 1.08
==============================
Iteration 3
Current scale = 1.08
Pressure = 6755.070850
New scale = 1.09
==============================
Iteration 4
Current scale = 1.09
Pressure = 1495.011155
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/8b449c1e-c5ee-44db-bb23-a5978c0e6761/BaO/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8b449c1e-c5ee-44db-bb23-a5978c0e6761/BaO/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 1
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2050.41 K
Uncertainty = 10798.88 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10791.327931370308
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
Start running job (temp, id) 2400 1000 ...
Using closest available scale or default: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 8875.496340
New scale = 1.07
==============================
Iteration 2
Current scale = 1.07
Pressure = 4941.507362
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/8b449c1e-c5ee-44db-bb23-a5978c0e6761/BaO/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8b449c1e-c5ee-44db-bb23-a5978c0e6761/BaO/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 2
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2400 |        0 |        1 |        1
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2049.89 K
Uncertainty = 10868.61 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2049.8939384000000 10879.534659282834
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
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = -6748.249114
Step reduced to 0.005
New scale = 1.0550000000000002
==============================
Iteration 2
Current scale = 1.0550000000000002
Pressure = -5792.339170
New scale = 1.0500000000000003
==============================
Iteration 3
Current scale = 1.0500000000000003
Pressure = 6306.632930
Step reduced to 0.0025
New scale = 1.0525000000000002
==============================
Iteration 4
Current scale = 1.0525000000000002
Pressure = 5822.948190
New scale = 1.0550000000000002
==============================
Iteration 5
Current scale = 1.0550000000000002
Pressure = 5397.473511
New scale = 1.0575
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0575
==============================
Iteration 1
Current scale = 1.0575
Pressure = 1726.049870
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0575
==============================
Iteration 1
Current scale = 1.0575
Pressure = 215.094344
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 4
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1100 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = -4516.238815
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 2440.498448
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 3992.794070
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/8b449c1e-c5ee-44db-bb23-a5978c0e6761/BaO/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8b449c1e-c5ee-44db-bb23-a5978c0e6761/BaO/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 5
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        4 |        0 |        4
    2400 |        0 |        4 |        4
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2196.76 K
Uncertainty = 107.90 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2197.5808746433627 107.81871747515929
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   2197.5808746433627        107.81871747515929     
 possibilities:
 current fit
           0   2197.5808746433627        107.81871747515929     
 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  -5.779752         0.127640          995.238260   23.506841            1018.545433   -0.00000000   down        4.850e-08                      
1500/1  -5.706039         0.192378          1500.017890  24.259451            235.086655    0.00000002    up          1.630e-07           P1 (1)     
2000/1  -5.612347         0.255015          1988.412815  25.401952            1020.851497   -0.00000672   down        5.390e-08           P1 (1)     
2000/2  -5.611893         0.255321          1990.800020  25.511741            -945.549750   -0.00000468   down        7.280e-08           P1 (1)     
2000/3  -5.602467         0.255164          1989.579680  25.681669            -4376.613123  -0.00000722   down        2.450e-07           P1 (1)     
2000/4  -5.620154         0.259451          2023.007335  25.280540            -159.348164   -0.00000587   down        1.940e-07           P1 (1)     
2400/1  -5.429808         0.307975          2401.356270  27.507538            10584.814285  0.00000945    up          1.170e-05           P1 (1)     
2400/2  -5.382348         0.301569          2351.407020  28.463321            13035.594075  0.00000977    up          5.360e-05           P1 (1)     
2400/3  -5.443881         0.300235          2341.005045  27.345308            9444.941640   0.00001115    up          7.310e-06           P1 (1)     
2400/4  -5.443415         0.301261          2349.005395  28.204125            987.574342    0.00000318    up          6.350e-06           P1 (1)     
2800/1  -5.284936         0.360225          2808.761730  31.255505            4525.121664   0.00000320    up          1.000e-04           P1 (1)     
500/1   -5.846517         0.063393          494.289892   22.871210            -2200.082686  0.00000032    up          2.190e-08           Fm-3m (225)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/8b449c1e-c5ee-44db-bb23-a5978c0e6761/BaO/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8b449c1e-c5ee-44db-bb23-a5978c0e6761/BaO/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 5
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        4 |        0 |        4
    2400 |        0 |        4 |        4
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2197.06 K
Uncertainty = 108.00 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/8b449c1e-c5ee-44db-bb23-a5978c0e6761/BaO/Dir_lammps/cost_table.out
Collected 38 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 12
Total log files (incl. subruns)  = 38
Total wall time                 = 5:02:33
Total seconds                  = 18153
Total GPU hours                = 5.04
====================================

=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 6
MT_LMP = 2197.064947943596
STD_LMP = 108.00036039698617
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -5.62402270
  PBE_energy_eV_per_atom = -5.61983212
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -5.42034945
  PBE_energy_eV_per_atom = -5.41588824
DH_LMP_raw_PBE = 0.20367324 eV/atom
DH_LMP_PBE = 0.20367324 eV/atom
DH_PBE = 0.20394388 eV/atom
DH_raw_PBE = 0.20394388 eV/atom
MT_PBE = 2199.98439680 K

=== R2SCAN correction ===
N rows with R2SCAN energy = 0
MT_LMP = 2197.064947943596
STD_LMP = 108.00036039698617
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = N/A
  R2SCAN_energy_eV_per_atom = N/A
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = N/A
  R2SCAN_energy_eV_per_atom = N/A
DH_LMP_raw_R2SCAN = N/A
DH_LMP_R2SCAN = N/A
DH_R2SCAN = N/A
MT_R2SCAN = N/A
=== DFT corrections end ===
Submitted POSCAR 
Ba1 O1
1.0
   3.4175180100000002    0.0000000000000000    1.9731052300000000
   1.1391726700000000    3.2220662000000000    1.9731052300000000
   0.0000000000000000   -0.0000000000000000    3.9462104600000001
Ba O
1 1
direct
  -0.0000000000000000   -0.0000000000000000   -0.0000000000000000 Ba
   0.5000000000000000    0.5000000000000000    0.5000000000000000 O

Returned Output Files

No output files have been received yet.