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Job 275d21f5-8f89-476f-9440-9dfb18cef4ab

Job Information

Name
NaCl
Space group
Fm-3m (225)
Materials Project
unnamed_structure
Status
Completed
Worker
sol-login04-3027837
Created
20260509 17:51:05
Updated
20261015 15:09:16

Melting Temperature

uMLIP: 1230 +/- 29 K
PBE-corrected MT: 1177 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)
0.0636318 eV/atom
6.13953 kJ/mol of atoms
5.17363e-05 eV/(atom K)
4.99179 J/(mol of atoms K)
PBE
0.0609032 eV/atom
5.87626 kJ/mol of atoms
Inherited from matched uMLIP estimate
4.99179 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)
40.8583 J/(mol of atoms K)
0.000423466 eV/(atom K)
30.3089 J/(mol of atoms K)
0.00031413 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)
by Qi-Jun Hong and previously with Axel van de Walle
====================================================================================================
*** Generate a supercell from the current unitcell ***
The supercell is:
  -5.9999999999999999E-016   11.176252870879869       -11.176252870879869     
  -5.9999999999999999E-016   11.176252870879869        11.176252870879869     
   16.764379306319803        0.0000000000000000        9.0000000000000003E-016
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    15.806    15.806    16.764    90.000    90.000    90.000
In UNIT-cell, number of atoms:    4    4 total:     8
Inverse Matrix is:
   2.4017556212237653E-018  -2.4017556212237653E-018   5.9650284793008823E-002
   4.4737713594756610E-002   4.4737713594756610E-002   3.2023408282983537E-018
  -4.4737713594756610E-002   4.4737713594756610E-002   0.0000000000000000     
In SUPER-cell, number of atoms:   96   96 total:  192
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/275d21f5-8f89-476f-9440-9dfb18cef4ab/Na4Cl4/Dir_lammps
['Na', 'Cl']
elements: ['Na', 'Cl']
counts: [96, 96]
Original Tm = 1000.0
New temp      = 500
New temp_end  = 2000
500, 2000, 1
Adaptive temp step = 300
Start running job (temp, id) 500 1000 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 21840.539200
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 15097.803600
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 9083.178720
New scale = 1.03
==============================
Iteration 4
Current scale = 1.03
Pressure = 3644.216478
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 800 1000 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 29240.062400
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 21868.298800
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 15547.732600
New scale = 1.03
==============================
Iteration 4
Current scale = 1.03
Pressure = 10030.532710
New scale = 1.04
==============================
Iteration 5
Current scale = 1.04
Pressure = 5342.840760
New scale = 1.05
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1100 1000 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 36725.045300
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 29620.842300
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 22646.234500
New scale = 1.03
==============================
Iteration 4
Current scale = 1.03
Pressure = 17416.187100
New scale = 1.04
==============================
Iteration 5
Current scale = 1.04
Pressure = 12493.716590
New scale = 1.05
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1400 1000 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 44088.763700
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 36157.651300
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 28836.776600
New scale = 1.03
==============================
Iteration 4
Current scale = 1.03
Pressure = 22811.256400
New scale = 1.04
==============================
Iteration 5
Current scale = 1.04
Pressure = 17905.138640
New scale = 1.05
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1700 1000 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 56675.576400
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 47546.032000
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 40609.002500
New scale = 1.03
==============================
Iteration 4
Current scale = 1.03
Pressure = 34087.457100
New scale = 1.04
==============================
Iteration 5
Current scale = 1.04
Pressure = 29012.251200
New scale = 1.05
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1000 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 63897.889700
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 55286.836000
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 48490.889900
New scale = 1.03
==============================
Iteration 4
Current scale = 1.03
Pressure = 41600.409000
New scale = 1.04
==============================
Iteration 5
Current scale = 1.04
Pressure = 35641.946300
New scale = 1.05
Now running full trajectory...
Completed!
==============================
=== running MPFit ===
Melting temperature and std error: 1115.5611500000000 7586.7875107842056
500 1 0 1
800 1 0 1
1100 1 0 1
1400 0 1 1
1700 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1250.0000000000000 K
=== running MPFit ===
Melting temperature and std error: 1261.5266670000001 7407.9690700130304
500 1 0 1
800 1 0 1
1100 1 0 1
1250 1 0 1
1400 0 1 1
1700 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1400.0000000000000 K
=== running MPFit ===
Melting temperature and std error: 1271.7413611249153 69.431137108806993
500 1 0 1
800 1 0 1
1100 1 0 1
1250 3 1 4
1400 0 4 4
1700 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1100.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1400.0000000000000 K
next job: 4 MD duplicate(s) at 1100.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
=== running MPFit ===
Melting temperature and std error: 1279.6712961954108 43.341680364023802
500 1 0 1
800 1 0 1
1100 4 0 4
1250 3 1 4
1400 0 4 4
1700 0 1 1
2000 0 1 1
 current fit
           1   1279.6712961954108        43.341680364023802     
 possibilities:
 current fit
           0   1279.6712961954108        43.341680364023802     
 possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1100.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1400.0000000000000 K
next job: 4 MD duplicate(s) at 1325.0000000000000 K
next job: 8 MD duplicate(s) at 1250.0000000000000 K
=== running MPFit ===
Melting temperature and std error: 1229.9258580776045 28.819010895415417
500 1 0 1
800 1 0 1
1100 4 0 4
1250 3 5 8
1325 0 4 4
1400 0 4 4
1700 0 1 1
2000 0 1 1
 current fit
           1   1229.9258580776045        28.819010895415417     
 possibilities:
 current fit
           0   1229.9258580776045        28.819010895415417     
 possibilities:
MP accuracy achieved. Stopping code...

=== PBE correction ===
N rows with PBE energy = 6
MT_LMP = 1229.9258580776045
STD_LMP = 28.819010895415417
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -6.30909375
  PBE_energy_eV_per_atom = -6.31507538
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -6.24546198
  PBE_energy_eV_per_atom = -6.25417223
DH_LMP_raw_PBE = 0.06363177 eV/atom
DH_LMP_PBE = 0.06363177 eV/atom
DH_PBE = 0.06090315 eV/atom
Cp_solid_PBE = 4.23466219e-04 eV/atom/K
Cp_liquid_PBE = 3.14130075e-04 eV/atom/K
Cp_avg_PBE = 3.68798147e-04 eV/atom/K
DeltaT_PBE = 0.00 K
DH_raw_PBE = 0.06090315 eV/atom
MT_PBE = 1177.18480984 K
Submitted POSCAR 
Na4 Cl4
1.0
   5.5881264354399347    0.0000000000000000    0.0000000000000003
  -0.0000000000000003    5.5881264354399347    0.0000000000000003
   0.0000000000000000    0.0000000000000000    5.5881264354399347
Na Cl
4 4
direct
   0.0000000000000000    0.0000000000000000    0.0000000000000000 Na+
   0.0000000000000000    0.5000000000000000    0.5000000000000000 Na+
   0.5000000000000000    0.0000000000000000    0.5000000000000000 Na+
   0.5000000000000000    0.5000000000000000    0.0000000000000000 Na+
   0.0000000000000000    0.0000000000000000    0.5000000000000000 Cl-
   0.0000000000000000    0.5000000000000000    0.0000000000000000 Cl-
   0.5000000000000000    0.0000000000000000    0.0000000000000000 Cl-
   0.5000000000000000    0.5000000000000000    0.5000000000000000 Cl-

Returned Output Files

No output files have been received yet.