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Job 51f809a9-931d-4489-aef6-8f1a4ff9b823

Job Information

Name
ZrB2
MLP
CHGNet-0.3.0
Space group
P6/mmm (191)
Materials Project
mp-1472
Status
Completed
Worker
sc012-1456681
Created
20260629 09:31:58
Updated
20261015 15:09:39

Melting Temperature

uMLIP: 2997 +/- 107 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]
— — —
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       -10.657164180000001     
  -7.9188089700000006        8.2294698799999999        0.0000000000000000     
   7.9188180300000006        8.2294699300000005        0.0000000000000000     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    10.657    11.421    11.421    87.796    90.000    90.000
In UNIT-cell, number of atoms:    1    2 total:     3
Inverse Matrix is:
   0.0000000000000000       -6.3140772480489937E-002   6.3140772096863931E-002
   0.0000000000000000        6.0757289570244725E-002   6.0757220057213679E-002
  -9.3833592418203687E-002   0.0000000000000000        0.0000000000000000     
In SUPER-cell, number of atoms:   45   90 total:  135
POSCAR_STRCT atoms = 135
Accepted radius = 11 with 135 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/51f809a9-931d-4489-aef6-8f1a4ff9b823/ZrB2/Dir_lammps
['Zr', 'B']
elements: ['Zr', 'B']
counts: [45, 90]
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 = -884.555691
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 26961.959300
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -29964.577700
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -2442.743671
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0050000000000001
==============================
Iteration 1
Current scale = 1.0050000000000001
Pressure = 24876.616700
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -28242.879400
Step reduced to 0.005
New scale = 1.0100000000000002
==============================
Iteration 3
Current scale = 1.0100000000000002
Pressure = -4159.136847
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0100000000000002
==============================
Iteration 1
Current scale = 1.0100000000000002
Pressure = 39229.627200
New scale = 1.0200000000000002
==============================
Iteration 2
Current scale = 1.0200000000000002
Pressure = -145.190648
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/51f809a9-931d-4489-aef6-8f1a4ff9b823/ZrB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/51f809a9-931d-4489-aef6-8f1a4ff9b823/ZrB2/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 = 6637.34 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6618.6406493282693
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: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 56384.720600
New scale = 1.0300000000000002
==============================
Iteration 2
Current scale = 1.0300000000000002
Pressure = 10067.536742
New scale = 1.0400000000000003
==============================
Iteration 3
Current scale = 1.0400000000000003
Pressure = -40585.662600
Step reduced to 0.005
New scale = 1.0350000000000004
==============================
Iteration 4
Current scale = 1.0350000000000004
Pressure = -10175.103272
New scale = 1.0300000000000005
==============================
Iteration 5
Current scale = 1.0300000000000005
Pressure = 6430.903239
Step reduced to 0.0025
New scale = 1.0325000000000004
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/51f809a9-931d-4489-aef6-8f1a4ff9b823/ZrB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/51f809a9-931d-4489-aef6-8f1a4ff9b823/ZrB2/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 5
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
    2800 |        1 |        0 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2859.99 K
Uncertainty = 9760.11 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9731.8427395382350
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3600.0 K
3600, 3600, 1
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1000 ...
Using closest available scale or default: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = 76905.555300
New scale = 1.0425000000000004
==============================
Iteration 2
Current scale = 1.0425000000000004
Pressure = 19775.276050
New scale = 1.0525000000000004
==============================
Iteration 3
Current scale = 1.0525000000000004
Pressure = -3175.337159
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/51f809a9-931d-4489-aef6-8f1a4ff9b823/ZrB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/51f809a9-931d-4489-aef6-8f1a4ff9b823/ZrB2/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 5
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 |        1 |        0 |        1
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2891.45 K
Uncertainty = 14268.27 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14271.427455662710
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3200.0000000000000 K
3200, 3200, 1
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1000 ...
Using closest available scale or default: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = 22409.549060
New scale = 1.0425000000000004
==============================
Iteration 2
Current scale = 1.0425000000000004
Pressure = 8139.259960
New scale = 1.0525000000000004
==============================
Iteration 3
Current scale = 1.0525000000000004
Pressure = -30525.250749
Step reduced to 0.005
New scale = 1.0475000000000005
==============================
Iteration 4
Current scale = 1.0475000000000005
Pressure = -17582.686380
New scale = 1.0425000000000006
==============================
Iteration 5
Current scale = 1.0425000000000006
Pressure = -818.815110
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/51f809a9-931d-4489-aef6-8f1a4ff9b823/ZrB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/51f809a9-931d-4489-aef6-8f1a4ff9b823/ZrB2/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 5
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
    2800 |        1 |        0 |        1
    3200 |        0 |        1 |        1
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2889.21 K
Uncertainty = 14415.01 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2889.2136659999996 14373.126356372310
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 0 1 1
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = 3087.339890
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = 8136.809390
New scale = 1.0425000000000004
==============================
Iteration 2
Current scale = 1.0425000000000004
Pressure = -37186.423900
Step reduced to 0.005
New scale = 1.0375000000000005
==============================
Iteration 3
Current scale = 1.0375000000000005
Pressure = -16901.326120
New scale = 1.0325000000000006
==============================
Iteration 4
Current scale = 1.0325000000000006
Pressure = -1826.686130
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0325000000000006
==============================
Iteration 1
Current scale = 1.0325000000000006
Pressure = -13577.833390
Step reduced to 0.005
New scale = 1.0275000000000007
==============================
Iteration 2
Current scale = 1.0275000000000007
Pressure = 38722.489300
Step reduced to 0.0025
New scale = 1.0300000000000007
==============================
Iteration 3
Current scale = 1.0300000000000007
Pressure = 18222.320660
New scale = 1.0325000000000006
==============================
Iteration 4
Current scale = 1.0325000000000006
Pressure = 16697.232310
New scale = 1.0350000000000006
==============================
Iteration 5
Current scale = 1.0350000000000006
Pressure = 2759.440498
Converged!
Now running full trajectory...
Completed!
==============================
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.0425000000000006
==============================
Iteration 1
Current scale = 1.0425000000000006
Pressure = 1808.588240
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0425000000000006
==============================
Iteration 1
Current scale = 1.0425000000000006
Pressure = -7509.287640
Step reduced to 0.005
New scale = 1.0375000000000008
==============================
Iteration 2
Current scale = 1.0375000000000008
Pressure = 20053.572020
Step reduced to 0.0025
New scale = 1.0400000000000007
==============================
Iteration 3
Current scale = 1.0400000000000007
Pressure = -730.656828
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0400000000000007
==============================
Iteration 1
Current scale = 1.0400000000000007
Pressure = 11148.518222
New scale = 1.0500000000000007
==============================
Iteration 2
Current scale = 1.0500000000000007
Pressure = -9686.213490
Step reduced to 0.005
New scale = 1.0450000000000008
==============================
Iteration 3
Current scale = 1.0450000000000008
Pressure = 9722.376220
Step reduced to 0.0025
New scale = 1.0475000000000008
==============================
Iteration 4
Current scale = 1.0475000000000008
Pressure = -11734.972986
Step reduced to 0.00125
New scale = 1.0462500000000008
==============================
Iteration 5
Current scale = 1.0462500000000008
Pressure = -4586.245133
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/51f809a9-931d-4489-aef6-8f1a4ff9b823/ZrB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/51f809a9-931d-4489-aef6-8f1a4ff9b823/ZrB2/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 5
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 |        4 |        0 |        4
    3200 |        0 |        4 |        4
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2997.65 K
Uncertainty = 107.00 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2997.4593996890135 106.62975622090880
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 0 4 4
3600 0 1 1
 current fit
           1   2997.4593996890135        106.62975622090880     
 possibilities:
 current fit
           0   2997.4593996890135        106.62975622090880     
 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  -8.106295         0.127579          990.659887   10.690804            360.022062    0.00000024    up          1.320e-08           P2/m (10)
1500/1  -8.033326         0.192426          1494.208455  10.893569            1434.557632   -0.00000045   down        6.750e-09                    
2000/1  -7.974848         0.258241          2005.269365  11.019019            4851.445109   0.00000058    up          7.320e-08                    
2800/1  -7.873456         0.362523          2815.027105  11.214600            15744.874785  -0.00000700   down        1.040e-07           P1 (1)   
2800/2  -7.871422         0.359841          2794.200725  11.189477            21182.324550  -0.00000439   down        1.080e-07                    
2800/3  -7.857801         0.360144          2796.552755  11.356746            -4552.560908  -0.00001175   down        2.890e-08           P1 (1)   
2800/4  -7.875665         0.357074          2772.714410  11.138931            27453.155650  -0.00000513   down        2.690e-08           P1 (1)   
3200/1  -7.425781         0.410831          3190.143455  12.767409            -791.371232   0.00002245    up          7.840e-05           P1 (1)   
3200/2  -7.450617         0.402930          3128.790335  12.578085            5919.026570   0.00002459    up          4.110e-05           P1 (1)   
3200/3  -7.497178         0.406123          3153.581045  12.323689            27122.076500  0.00003081    up          2.670e-05           P1 (1)   
3200/4  -7.469758         0.403368          3132.193350  12.508373            11743.819951  0.00001954    up          4.080e-05           P1 (1)   
3600/1  -7.316083         0.460650          3576.988790  13.156297            -8902.490347  0.00001556    up          6.900e-05           P1 (1)   
500/1   -8.167684         0.063996          496.932112   10.524991            389.709845    0.00000007    up          8.810e-09           P1 (1)   
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/51f809a9-931d-4489-aef6-8f1a4ff9b823/ZrB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/51f809a9-931d-4489-aef6-8f1a4ff9b823/ZrB2/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 5
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 |        4 |        0 |        4
    3200 |        0 |        4 |        4
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2997.26 K
Uncertainty = 106.70 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/51f809a9-931d-4489-aef6-8f1a4ff9b823/ZrB2/Dir_lammps/cost_table.out
Collected 54 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 13
Total log files (incl. subruns)  = 54
Total wall time                 = 11:57:44
Total seconds                  = 43064
Total GPU hours                = 11.96
====================================

=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 4
MT_LMP = 2997.2595878057073
STD_LMP = 106.69545661430587
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -7.85960852
  PBE_energy_eV_per_atom = -7.73101565
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = N/A
  PBE_energy_eV_per_atom = N/A
DH_LMP_raw_PBE = N/A
DH_LMP_PBE = N/A
DH_PBE = N/A
MT_PBE = N/A

=== R2SCAN correction ===
N rows with R2SCAN energy = 0
MT_LMP = 2997.2595878057073
STD_LMP = 106.69545661430587
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 
Zr1 B2
1.0
   3.1675254000000002    0.0000000100000000    0.0000000000000000
  -1.5837611899999999    2.7431566300000001    0.0000000000000000
   0.0000000000000000   -0.0000000000000000    3.5523880600000002
Zr B
1 2
direct
  -0.0000000000000000    0.0000000000000000    0.0000000000000000 Zr
   0.3333330000000000    0.6666670000000000    0.5000000000000000 B
   0.6666670000000000    0.3333330000000000    0.5000000000000000 B

Returned Output Files

No output files have been received yet.