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Job 84d725e8-998e-4db1-bff9-67beb6821245

Job Information

Name
Al2O3
MLP
CHGNet-0.3.0
Status
Pending
Worker
sc007-608694
Created
20261015 21:39:38
Updated
20261015 23:04:24

Melting Temperature

Not available yet
The fit figure below shows the trajectory counts at each temperature and the MPFit result.

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

No SLUSCHI.out has been received yet. The job may still be queued, pending, or starting on Sol.

Submitted POSCAR 
Al4 O6
1.0
   4.2567729999999999    0.0003410000000000    2.9480670000000000
   1.5445100000000000    3.9666869999999999    2.9480659999999999
   0.0004970000000000    0.0003390000000000    5.1779560000000000
Al O
4 6
direct
   0.6479040000000000    0.6479030000000000    0.6479030000000000 Al
   0.8520970000000000    0.8520970000000000    0.8520970000000000 Al
   0.1479040000000000    0.1479030000000000    0.1479030000000000 Al
   0.3520970000000000    0.3520960000000000    0.3520960000000000 Al
   0.4438550000000000    0.0561450000000000    0.7500010000000000 O
   0.9438550000000000    0.2500010000000000    0.5561450000000000 O
   0.0561440000000000    0.7500000000000000    0.4438550000000000 O
   0.7500010000000000    0.4438560000000000    0.0561440000000000 O
   0.2500000000000000    0.5561440000000000    0.9438550000000000 O
   0.5561440000000000    0.9438560000000000    0.2499990000000000 O

Returned Output Files

submit_stderr.log 
sbatch: Default cpus_per_task applied: 1
sbatch: Default memory applied: 24000 MB per GPU
submit_stdout.log 
65739383