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Job 96ff62c8-86b1-4d44-a691-f1de559f04fc

Job Information

Name
ZrO2
MLP
Allegro-OAM-L
Space group
Fm-3m (225)
Materials Project
unnamed_structure
Status
Completed
Worker
sol-login01-1884895
Created
20260523 23:38:16
Updated
20261015 15:10:47

Melting Temperature

uMLIP: 2998 +/- 107 K
PBE-corrected MT: 2918 K
Reported uncertainties are propagated standard errors from the solid/liquid enthalpy sampling and the uncorrected melting-temperature uncertainty.
Expt Correction: 2715 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)
0.185021 eV/atom
17.8518 kJ/mol of atoms
6.17161e-05 eV/(atom K)
5.9547 J/(mol of atoms K)
PBE
0.180102 eV/atom
17.3772 kJ/mol of atoms
Inherited from matched uMLIP estimate
5.9547 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        10.180290823208948     
   5.0901454116044729        10.180290823208948        9.0000000000000003E-016
  -10.180290823208948        5.0901454116044738       -2.9999999999999999E-016
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    10.180    11.382    11.382    90.000    90.000    90.000
In UNIT-cell, number of atoms:    4    8 total:    12
Inverse Matrix is:
  -5.7893643277080449E-018   3.9291608358386299E-002  -7.8583216716772597E-002
  -5.7893643277080449E-018   7.8583216716772597E-002   3.9291608358386292E-002
   9.8229020895965732E-002  -0.0000000000000000        0.0000000000000000     
In SUPER-cell, number of atoms:   40   80 total:  120
POSCAR_STRCT atoms = 120
Accepted radius = 11 with 120 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/96ff62c8-86b1-4d44-a691-f1de559f04fc/Zr4O8/Dir_lammps
['Zr', 'O']
elements: ['Zr', 'O']
counts: [40, 80]
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 = 37124.291000
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -8934.372510
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = 13586.116100
Step reduced to 0.0025
New scale = 1.0075
==============================
Iteration 4
Current scale = 1.0075
Pressure = 1773.349618
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0075
==============================
Iteration 1
Current scale = 1.0075
Pressure = 34171.503700
New scale = 1.0175
==============================
Iteration 2
Current scale = 1.0175
Pressure = -8037.769100
Step reduced to 0.005
New scale = 1.0125000000000002
==============================
Iteration 3
Current scale = 1.0125000000000002
Pressure = 9873.422020
Step reduced to 0.0025
New scale = 1.0150000000000001
==============================
Iteration 4
Current scale = 1.0150000000000001
Pressure = 1431.837680
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = 34401.345900
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = -10606.269990
Step reduced to 0.005
New scale = 1.0200000000000002
==============================
Iteration 3
Current scale = 1.0200000000000002
Pressure = 9084.774010
Step reduced to 0.0025
New scale = 1.0225000000000002
==============================
Iteration 4
Current scale = 1.0225000000000002
Pressure = 1873.734219
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0225000000000002
==============================
Iteration 1
Current scale = 1.0225000000000002
Pressure = 31472.734450
New scale = 1.0325000000000002
==============================
Iteration 2
Current scale = 1.0325000000000002
Pressure = -2552.339030
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/96ff62c8-86b1-4d44-a691-f1de559f04fc/Zr4O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/96ff62c8-86b1-4d44-a691-f1de559f04fc/Zr4O8/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 = 6622.01 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6628.4104505174892
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: 1.0325000000000002
==============================
Iteration 1
Current scale = 1.0325000000000002
Pressure = 31765.234300
New scale = 1.0425000000000002
==============================
Iteration 2
Current scale = 1.0425000000000002
Pressure = 2368.514990
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/96ff62c8-86b1-4d44-a691-f1de559f04fc/Zr4O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/96ff62c8-86b1-4d44-a691-f1de559f04fc/Zr4O8/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 = 9745.80 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9764.3649036402585
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: 1.0425000000000002
==============================
Iteration 1
Current scale = 1.0425000000000002
Pressure = 36692.231500
New scale = 1.0525000000000002
==============================
Iteration 2
Current scale = 1.0525000000000002
Pressure = 17828.565200
New scale = 1.0625000000000002
==============================
Iteration 3
Current scale = 1.0625000000000002
Pressure = -7250.125853
Step reduced to 0.005
New scale = 1.0575000000000003
==============================
Iteration 4
Current scale = 1.0575000000000003
Pressure = 23865.662800
Step reduced to 0.0025
New scale = 1.0600000000000003
==============================
Iteration 5
Current scale = 1.0600000000000003
Pressure = 13160.986353
New scale = 1.0625000000000002
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/96ff62c8-86b1-4d44-a691-f1de559f04fc/Zr4O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/96ff62c8-86b1-4d44-a691-f1de559f04fc/Zr4O8/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 = 14297.94 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14237.322798624187
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: 1.0425000000000002
==============================
Iteration 1
Current scale = 1.0425000000000002
Pressure = 20630.879930
New scale = 1.0525000000000002
==============================
Iteration 2
Current scale = 1.0525000000000002
Pressure = -2062.332030
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/96ff62c8-86b1-4d44-a691-f1de559f04fc/Zr4O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/96ff62c8-86b1-4d44-a691-f1de559f04fc/Zr4O8/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 = 14347.24 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2889.2136659999996 14359.971489285957
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: 1.0425000000000002
==============================
Iteration 1
Current scale = 1.0425000000000002
Pressure = -2086.201110
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0425000000000002
==============================
Iteration 1
Current scale = 1.0425000000000002
Pressure = 5158.758896
New scale = 1.0525000000000002
==============================
Iteration 2
Current scale = 1.0525000000000002
Pressure = -6874.183827
Step reduced to 0.005
New scale = 1.0475000000000003
==============================
Iteration 3
Current scale = 1.0475000000000003
Pressure = -3083.051310
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0475000000000003
==============================
Iteration 1
Current scale = 1.0475000000000003
Pressure = -9042.139330
Step reduced to 0.005
New scale = 1.0425000000000004
==============================
Iteration 2
Current scale = 1.0425000000000004
Pressure = 11158.287240
Step reduced to 0.0025
New scale = 1.0450000000000004
==============================
Iteration 3
Current scale = 1.0450000000000004
Pressure = -424.730410
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: 1.0525000000000002
==============================
Iteration 1
Current scale = 1.0525000000000002
Pressure = 6436.056810
New scale = 1.0625000000000002
==============================
Iteration 2
Current scale = 1.0625000000000002
Pressure = 259.593900
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0625000000000002
==============================
Iteration 1
Current scale = 1.0625000000000002
Pressure = -7457.004170
Step reduced to 0.005
New scale = 1.0575000000000003
==============================
Iteration 2
Current scale = 1.0575000000000003
Pressure = -4688.064600
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0575000000000003
==============================
Iteration 1
Current scale = 1.0575000000000003
Pressure = 3955.063550
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/96ff62c8-86b1-4d44-a691-f1de559f04fc/Zr4O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/96ff62c8-86b1-4d44-a691-f1de559f04fc/Zr4O8/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          = 2997.91 K
Uncertainty = 106.68 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2997.6994041848607 106.48697231145837
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   2997.6994041848607        106.48697231145837     
 possibilities:
 current fit
           0   2997.6994041848607        106.48697231145837     
 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  -9.317777         0.128706          999.879135   12.185799            -1721.224851  -0.00000056   down        9.280e-09           P1 (1)
1500/1  -9.230220         0.191462          1487.408720  12.403421            4583.063552   -0.00000010   down        6.560e-08           P1 (1)
2000/1  -9.162554         0.258210          2005.955060  12.649839            1298.384535   -0.00000331   down        9.240e-08           P1 (1)
2800/1  -8.951254         0.358571          2785.632750  13.448672            782.416890    0.00000376    up          8.130e-08           P1 (1)
2800/2  -8.935694         0.356515          2769.658325  13.533364            -6139.487921  0.00000547    up          4.040e-07           P1 (1)
2800/3  -8.963190         0.362773          2818.277340  13.460835            -5103.157615  -0.00000260   down        6.650e-08           P1 (1)
2800/4  -8.944699         0.358627          2786.069690  13.463106            -3916.744234  0.00000419    up          1.090e-07           P1 (1)
3200/1  -8.803440         0.410692          3190.544715  14.329099            30298.581010  0.00001067    up          8.680e-06           P1 (1)
3200/2  -8.786179         0.411905          3199.969380  14.415288            39230.797850  0.00001032    up          4.610e-05           P1 (1)
3200/3  -8.812965         0.410628          3190.049795  14.124321            31788.806130  0.00000996    up          1.670e-05           P1 (1)
3200/4  -8.781731         0.413954          3215.890630  15.232042            25825.931180  0.00000526    up          4.860e-05           P1 (1)
3600/1  -8.682797         0.454050          3527.379625  15.508518            26143.058905  0.00000835    up          8.590e-05           P1 (1)
500/1   -9.386061         0.063652          494.493704   11.946187            -501.089061   0.00000008    up          9.040e-09           P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/96ff62c8-86b1-4d44-a691-f1de559f04fc/Zr4O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/96ff62c8-86b1-4d44-a691-f1de559f04fc/Zr4O8/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          = 2997.94 K
Uncertainty = 106.83 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/96ff62c8-86b1-4d44-a691-f1de559f04fc/Zr4O8/Dir_lammps/cost_table.out
Collected 48 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 13
Total log files (incl. subruns)  = 48
Total wall time                 = 20:31:42
Total seconds                  = 73902
Total GPU hours                = 20.53
====================================

=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 6
MT_LMP = 2997.9428622194932
STD_LMP = 106.82824322751287
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -8.94626833
  PBE_energy_eV_per_atom = -9.04213347
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -8.76124708
  PBE_energy_eV_per_atom = -8.86203145
DH_LMP_raw_PBE = 0.18502125 eV/atom
DH_LMP_PBE = 0.18502125 eV/atom
DH_PBE = 0.18010202 eV/atom
DH_raw_PBE = 0.18010202 eV/atom
MT_PBE = 2918.23537917 K

=== R2SCAN correction ===
N rows with R2SCAN energy = 0
MT_LMP = 2997.9428622194932
STD_LMP = 106.82824322751287
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 
Zr4 O8
1.0
   5.0901454116044738    0.0000000000000000    0.0000000000000003
  -0.0000000000000003    5.0901454116044738    0.0000000000000003
   0.0000000000000000    0.0000000000000000    5.0901454116044738
Zr O
4 8
direct
   0.0000000000000000    0.0000000000000000    0.0000000000000000 Zr4+
   0.0000000000000000    0.5000000000000000    0.5000000000000000 Zr4+
   0.5000000000000000    0.0000000000000000    0.5000000000000000 Zr4+
   0.5000000000000000    0.5000000000000000    0.0000000000000000 Zr4+
   0.7500000000000000    0.2500000000000000    0.7500000000000000 O2-
   0.7500000000000000    0.7500000000000000    0.7500000000000000 O2-
   0.7500000000000000    0.7500000000000000    0.2500000000000000 O2-
   0.7500000000000000    0.2500000000000000    0.2500000000000000 O2-
   0.2500000000000000    0.2500000000000000    0.2500000000000000 O2-
   0.2500000000000000    0.7500000000000000    0.2500000000000000 O2-
   0.2500000000000000    0.7500000000000000    0.7500000000000000 O2-
   0.2500000000000000    0.2500000000000000    0.7500000000000000 O2-

Returned Output Files

No output files have been received yet.