← Back to all jobs

Job b8b497d4-5c9d-4818-95f3-2192b25fb212

Job Information

Name
AlNi3
Status
Queued
Worker
Created
20261015 22:23:52
Updated
20261015 22:23:58

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 
Al1 Ni3
1.0
   3.5229346000000001    0.0000000000000000   -0.0000000000000000
   0.0000000000000000    3.5231152899999998    0.0000000000000000
   0.0000000000000000    0.0000000000000000    3.5231142900000001
Al Ni
1 3
direct
   0.0000000000000000   -0.0000000000000000   -0.0000000000000000 Al
   0.0000000000000000    0.5000000000000000    0.5000000000000000 Ni
   0.5000000000000000    0.0000000000000000    0.5000000000000000 Ni
   0.5000000000000000    0.5000000000000000    0.0000000000000000 Ni

Returned Output Files

No output files have been received yet.