SLUSCHI Job aaccc601-e204-424b-a8af-a138e55d10e0

Melting Temperature Fit

Melting Thermodynamics

Method / sample set	ΔH	ΔS estimate
uMLIP (PBE sample set)	0.120983 ± 0.0197 eV/atom 11.6731 ± 1.9 kJ/mol of atoms	6.11941e-05 ± 1.01e-05 eV/(atom K) 5.90434 ± 0.976 J/(mol of atoms K)
PBE	0.106694 ± 0.0179 eV/atom 10.2945 ± 1.72 kJ/mol of atoms	Inherited from matched uMLIP estimate 5.90434 ± 0.976 J/(mol of atoms K)
uMLIP (R2SCAN sample set)	0.120983 ± 0.0197 eV/atom 11.6731 ± 1.9 kJ/mol of atoms	6.11941e-05 ± 1.01e-05 eV/(atom K) 5.90434 ± 0.976 J/(mol of atoms K)
R2SCAN	0.121065 ± 0.019 eV/atom 11.681 ± 1.83 kJ/mol of atoms	Inherited from matched uMLIP estimate 5.90434 ± 0.976 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 ΔH_uMLIP/T_m,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	C_p,solid	C_p,liquid
uMLIP (PBE sample set)	19.5607 J/(mol of atoms K) 0.000202732 eV/(atom K)	51.6068 J/(mol of atoms K) 0.000534867 eV/(atom K)
uMLIP (R2SCAN sample set)	19.5607 J/(mol of atoms K) 0.000202732 eV/(atom K)	51.6068 J/(mol of atoms K) 0.000534867 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

V_solid [Å³/atom]	V_liquid [Å³/atom]	ΔV [Å³/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       -10.569342870000000     
   0.0000000000000000        10.569345869999999        0.0000000000000000     
   10.568803800000001        0.0000000000000000        0.0000000000000000     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    10.569    10.569    10.569    90.000    90.000    90.000
In UNIT-cell, number of atoms:    1    3 total:     4
Inverse Matrix is:
   0.0000000000000000       -0.0000000000000000        9.4618087242758733E-002
   0.0000000000000000        9.4613234565291054E-002  -0.0000000000000000     
  -9.4613261420291125E-002   0.0000000000000000        0.0000000000000000     
In SUPER-cell, number of atoms:   27   81 total:  108
POSCAR_STRCT atoms = 108
Accepted radius = 11 with 108 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/aaccc601-e204-424b-a8af-a138e55d10e0/AlNi3/Dir_lammps
['Al', 'Ni']
elements: ['Al', 'Ni']
counts: [27, 81]
solid atom IDs: 1:108
liquid atom IDs: 109:216
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 = 2702.417791
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 = 43372.233500
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -4655.134020
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 55384.254600
New scale = 1.02
==============================
Iteration 2
Current scale = 1.02
Pressure = 16623.232360
New scale = 1.03
==============================
Iteration 3
Current scale = 1.03
Pressure = -23805.779290
Step reduced to 0.005
New scale = 1.0250000000000001
==============================
Iteration 4
Current scale = 1.0250000000000001
Pressure = -9944.703190
New scale = 1.0200000000000002
==============================
Iteration 5
Current scale = 1.0200000000000002
Pressure = 14507.415110
Step reduced to 0.0025
New scale = 1.0225000000000002
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 = 44859.929000
New scale = 1.0325000000000002
==============================
Iteration 2
Current scale = 1.0325000000000002
Pressure = 10706.250660
New scale = 1.0425000000000002
==============================
Iteration 3
Current scale = 1.0425000000000002
Pressure = -20588.773950
Step reduced to 0.005
New scale = 1.0375000000000003
==============================
Iteration 4
Current scale = 1.0375000000000003
Pressure = -12748.796380
New scale = 1.0325000000000004
==============================
Iteration 5
Current scale = 1.0325000000000004
Pressure = 9710.330710
Step reduced to 0.0025
New scale = 1.0350000000000004
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/aaccc601-e204-424b-a8af-a138e55d10e0/AlNi3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/aaccc601-e204-424b-a8af-a138e55d10e0/AlNi3/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 = 6617.62 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6627.8326515878580
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: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = 50773.609500
New scale = 1.0450000000000004
==============================
Iteration 2
Current scale = 1.0450000000000004
Pressure = 14966.363990
New scale = 1.0550000000000004
==============================
Iteration 3
Current scale = 1.0550000000000004
Pressure = -17132.106642
Step reduced to 0.005
New scale = 1.0500000000000005
==============================
Iteration 4
Current scale = 1.0500000000000005
Pressure = -4536.274040
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/aaccc601-e204-424b-a8af-a138e55d10e0/AlNi3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/aaccc601-e204-424b-a8af-a138e55d10e0/AlNi3/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 4
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 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2050.41 K
Uncertainty = 10787.04 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10814.275600162031
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2400.0000000000000 K
2400, 2400, 1
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1000 ...
Using closest available scale or default: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = 28813.236440
New scale = 1.0450000000000004
==============================
Iteration 2
Current scale = 1.0450000000000004
Pressure = -9919.247438
Step reduced to 0.005
New scale = 1.0400000000000005
==============================
Iteration 3
Current scale = 1.0400000000000005
Pressure = 10756.205600
Step reduced to 0.0025
New scale = 1.0425000000000004
==============================
Iteration 4
Current scale = 1.0425000000000004
Pressure = 7074.346900
New scale = 1.0450000000000004
==============================
Iteration 5
Current scale = 1.0450000000000004
Pressure = -5735.823609
Step reduced to 0.00125
New scale = 1.0437500000000004
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/aaccc601-e204-424b-a8af-a138e55d10e0/AlNi3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/aaccc601-e204-424b-a8af-a138e55d10e0/AlNi3/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 4
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
    2400 |        0 |        1 |        1
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2049.89 K
Uncertainty = 10863.38 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2049.8939384000000 10879.364974170227
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 0 1 1
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = 3708.287370
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = 993.530710
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = 1484.493666
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 4
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1100 ...
Using scale from current temperature folder: 1.0437500000000004
==============================
Iteration 1
Current scale = 1.0437500000000004
Pressure = 1331.851990
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0437500000000004
==============================
Iteration 1
Current scale = 1.0437500000000004
Pressure = 1157.403549
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0437500000000004
==============================
Iteration 1
Current scale = 1.0437500000000004
Pressure = -10499.202330
Step reduced to 0.005
New scale = 1.0387500000000005
==============================
Iteration 2
Current scale = 1.0387500000000005
Pressure = 4358.179439
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/aaccc601-e204-424b-a8af-a138e55d10e0/AlNi3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/aaccc601-e204-424b-a8af-a138e55d10e0/AlNi3/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 7
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        2 |        2 |        4
    2400 |        0 |        4 |        4
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2000.93 K
Uncertainty = 580.47 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2000.9270960319998 574.64612982574135
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 2 2 4
2400 0 4 4
2800 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1750.0000000000000 K
next job: 1 MD duplicate(s) at 2200.0000000000000 K
next job: 1 MD duplicate(s) at 1750.0000000000000 K
1750, 1750, 1
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1000 ...
Using closest available scale or default: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = -27519.093300
Step reduced to 0.005
New scale = 1.0300000000000005
==============================
Iteration 2
Current scale = 1.0300000000000005
Pressure = -1664.524410
Converged!
Now running full trajectory...
Completed!
==============================
2200, 2200, 1
Adaptive temp step = 100
2200
Start running job (temp, id) 2200 1000 ...
Using closest available scale or default: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = 10778.347270
New scale = 1.0450000000000004
==============================
Iteration 2
Current scale = 1.0450000000000004
Pressure = -17155.562061
Step reduced to 0.005
New scale = 1.0400000000000005
==============================
Iteration 3
Current scale = 1.0400000000000005
Pressure = 780.608843
Converged!
Now running full trajectory...
Completed!
==============================
1750, 1750, 1
Adaptive temp step = 100
1750
Wrote /data/qhong7/qhong7/sluschi_auto/aaccc601-e204-424b-a8af-a138e55d10e0/AlNi3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/aaccc601-e204-424b-a8af-a138e55d10e0/AlNi3/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 8
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    1750 |        1 |        0 |        1
    2000 |        2 |        2 |        4
    2200 |        0 |        1 |        1
    2400 |        0 |        4 |        4
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1958.98 K
Uncertainty = 151.74 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1960.1397715380272 150.56789021882290
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
2000 2 2 4
2200 0 1 1
2400 0 4 4
2800 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 1 MD duplicate(s) at 1875.0000000000000 K
1875, 1875, 1
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1000 ...
Using closest available scale or default: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = -2572.554260
Converged!
Now running full trajectory...
Completed!
==============================
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
Start running job (temp, id) 2200 1100 ...
Using scale from current temperature folder: 1.0400000000000005
==============================
Iteration 1
Current scale = 1.0400000000000005
Pressure = 253.109190
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1200 ...
Using scale from current temperature folder: 1.0400000000000005
==============================
Iteration 1
Current scale = 1.0400000000000005
Pressure = -884.890642
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1300 ...
Using scale from current temperature folder: 1.0400000000000005
==============================
Iteration 1
Current scale = 1.0400000000000005
Pressure = -1843.098330
Converged!
Now running full trajectory...
Completed!
==============================
1875, 1875, 1
Adaptive temp step = 100
1875
Wrote /data/qhong7/qhong7/sluschi_auto/aaccc601-e204-424b-a8af-a138e55d10e0/AlNi3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/aaccc601-e204-424b-a8af-a138e55d10e0/AlNi3/Dir_lammps/summary.out
Collected 18 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 11
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    1750 |        1 |        0 |        1
    1875 |        1 |        0 |        1
    2000 |        2 |        2 |        4
    2200 |        0 |        4 |        4
    2400 |        0 |        4 |        4
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1985.36 K
Uncertainty = 68.60 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1985.6573610631472 68.424259116752509
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 1 0 1
2000 2 2 4
2200 0 4 4
2400 0 4 4
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
1875, 1875, 4
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1100 ...
Using scale from current temperature folder: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = 1153.125880
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1200 ...
Using scale from current temperature folder: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = -4960.739320
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1300 ...
Using scale from current temperature folder: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = -3375.427360
Converged!
Now running full trajectory...
Completed!
==============================
2000, 2000, 4
Adaptive temp step = 100
2000
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
Wrote /data/qhong7/qhong7/sluschi_auto/aaccc601-e204-424b-a8af-a138e55d10e0/AlNi3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/aaccc601-e204-424b-a8af-a138e55d10e0/AlNi3/Dir_lammps/summary.out
Collected 21 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 12
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    1750 |        1 |        0 |        1
    1875 |        3 |        1 |        4
    2000 |        2 |        2 |        4
    2200 |        0 |        4 |        4
    2400 |        0 |        4 |        4
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1962.02 K
Uncertainty = 75.56 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1961.7482504833201 75.307132813498626
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 3 1 4
2000 2 2 4
2200 0 4 4
2400 0 4 4
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
1750, 1750, 4
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1100 ...
Using scale from current temperature folder: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = 1589.721915
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1200 ...
Using scale from current temperature folder: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = -989.155275
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1300 ...
Using scale from current temperature folder: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = 5207.224746
New scale = 1.0400000000000005
==============================
Iteration 2
Current scale = 1.0400000000000005
Pressure = -33346.049100
Step reduced to 0.005
New scale = 1.0350000000000006
==============================
Iteration 3
Current scale = 1.0350000000000006
Pressure = -12849.414560
New scale = 1.0300000000000007
==============================
Iteration 4
Current scale = 1.0300000000000007
Pressure = 7704.831020
Step reduced to 0.0025
New scale = 1.0325000000000006
==============================
Iteration 5
Current scale = 1.0325000000000006
Pressure = -6442.522920
Step reduced to 0.00125
New scale = 1.0312500000000007
Now running full trajectory...
Completed!
==============================
1875, 1875, 4
Adaptive temp step = 100
1875
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
Wrote /data/qhong7/qhong7/sluschi_auto/aaccc601-e204-424b-a8af-a138e55d10e0/AlNi3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/aaccc601-e204-424b-a8af-a138e55d10e0/AlNi3/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 12
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    1750 |        4 |        0 |        4
    1875 |        3 |        1 |        4
    2000 |        2 |        2 |        4
    2200 |        0 |        4 |        4
    2400 |        0 |        4 |        4
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1976.91 K
Uncertainty = 57.83 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1976.6454913121061 57.935946645363096
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 4 0 4
1875 3 1 4
2000 2 2 4
2200 0 4 4
2400 0 4 4
2800 0 1 1
 current fit
           1   1976.6454913121061        57.935946645363096     
 possibilities:
 current fit
           1   1977.1521102175336        58.103946104058359     
 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  -5.972957         0.129240          1004.497504  11.467419            -3111.253131   0.00000060    up          3.080e-08           P1 (1)
1500/1  -5.894940         0.191720          1490.108315  11.554935            13384.723165   -0.00000187   down        2.010e-08           P1 (1)
1750/1  -5.832454         0.226737          1762.274595  11.733182            12853.639555   -0.00001329   down        1.510e-08           P1 (1)
1750/2  -5.838480         0.228292          1774.355030  11.677306            18428.196900   -0.00000932   down        4.170e-08           P1 (1)
1750/3  -5.853080         0.224957          1748.434700  11.614126            24165.763100   -0.00000664   down        5.450e-08           P1 (1)
1750/4  -5.852598         0.229007          1779.919250  11.617226            23652.200500   -0.00000811   down        4.610e-08           P1 (1)
1875/1  -5.807061         0.243094          1889.402235  11.794269            15320.931325   -0.00001227   down        3.010e-08           P1 (1)
1875/2  -5.811813         0.241332          1875.706115  11.854058            6938.287075    -0.00001803   down        1.240e-07           P1 (1)
1875/3  -5.692274         0.241982          1880.764040  12.288168            1045.209781    -0.00000168   down        8.760e-06           P1 (1)
1875/4  -5.804470         0.246333          1914.580025  11.952649            -3827.780727   -0.00001888   down        1.710e-08           P1 (1)
2000/1  -5.768304         0.258052          2005.665560  12.125490            -10915.303658  -0.00001754   down        9.300e-09           P1 (1)
2000/2  -5.773383         0.256803          1995.957395  12.002443            1799.277140    -0.00001516   down        4.780e-08           P1 (1)
2000/3  -5.672526         0.257933          2004.739635  12.302677            10409.783345   0.00000430    up          1.310e-05           P1 (1)
2000/4  -5.625949         0.251783          1956.939770  12.537855            -1667.079839   0.00000531    up          2.900e-05           P1 (1)
2200/1  -5.529083         0.283664          2204.729740  12.971089            -9454.027810   0.00000434    up          4.510e-05           P1 (1)
2200/2  -5.527145         0.281065          2184.530230  12.924206            -4205.195635   0.00000664    up          5.960e-05           P1 (1)
2200/3  -5.532587         0.284827          2213.767505  12.943494            -9643.991700   0.00000590    up          3.680e-05           P1 (1)
2200/4  -5.529895         0.284285          2209.554640  12.947967            -8433.728505   0.00000641    up          5.200e-05           P1 (1)
2400/1  -5.479716         0.307423          2389.387675  13.150437            -7231.808250   0.00000886    up          7.720e-05           P1 (1)
2400/2  -5.481257         0.311383          2420.169270  13.185277            -9850.404432   0.00000693    up          5.710e-05           P1 (1)
2400/3  -5.481459         0.308404          2397.013500  13.182024            -8479.741295   0.00000545    up          7.630e-05           P1 (1)
2400/4  -5.470512         0.308982          2401.507400  13.213337            -10551.157960  0.00001156    up          6.680e-05           P1 (1)
2800/1  -5.394459         0.353275          2745.763375  13.533487            -5958.496318   0.00001182    up          1.310e-04           P1 (1)
500/1   -6.070101         0.065250          507.141667   11.154990            -1064.461589   -0.00000042   down        7.720e-09           P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/aaccc601-e204-424b-a8af-a138e55d10e0/AlNi3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/aaccc601-e204-424b-a8af-a138e55d10e0/AlNi3/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 12
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    1750 |        4 |        0 |        4
    1875 |        3 |        1 |        4
    2000 |        2 |        2 |        4
    2200 |        0 |        4 |        4
    2400 |        0 |        4 |        4
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1977.04 K
Uncertainty = 58.15 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/aaccc601-e204-424b-a8af-a138e55d10e0/AlNi3/Dir_lammps/cost_table.out
Collected 72 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 24
Total log files (incl. subruns)  = 72
Total wall time                 = 13:24:24
Total seconds                  = 48264
Total GPU hours                = 13.41
====================================

=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 1977.0376418912676
STD_LMP = 58.15046044760431
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -5.79471741
  PBE_energy_eV_per_atom = -5.19355437
  N_solid_PBE = 5
  SEM_lammps_solid_PBE = 5.81415560e-03 eV/atom
  SEM_PBE_solid = 8.74187228e-03 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -5.66359769
  PBE_energy_eV_per_atom = -5.07672328
  N_liquid_PBE = 3
  SEM_lammps_liquid_PBE = 1.87991562e-02 eV/atom
  SEM_PBE_liquid = 1.55924348e-02 eV/atom
DH_LMP_raw_PBE = 0.13111972 eV/atom
DH_LMP_PBE = 0.12098312 eV/atom
DH_PBE = 0.10669448 eV/atom
STD_DH_LMP_PBE = 1.96777204e-02 eV/atom
STD_DH_PBE = 1.78758036e-02 eV/atom
COV_DH_PBE_LMP = 3.41072398e-04 (eV/atom)^2
Cp_solid_PBE = 2.02732099e-04 eV/atom/K
Cp_liquid_PBE = 5.34866667e-04 eV/atom/K
Cp_avg_PBE = 3.04098148e-04 eV/atom/K
DeltaT_PBE = 33.33 K
DH_raw_PBE = 0.11683109 eV/atom
MT_PBE = 1743.54082710 K
STD_PBE = 87.94496270 K

=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 1977.0376418912676
STD_LMP = 58.15046044760431
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -5.79471741
  R2SCAN_energy_eV_per_atom = -10.75418726
  N_solid_R2SCAN = 5
  SEM_lammps_solid_R2SCAN = 5.81415560e-03 eV/atom
  SEM_R2SCAN_solid = 6.68525860e-03 eV/atom
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -5.66359769
  R2SCAN_energy_eV_per_atom = -10.62298541
  N_liquid_R2SCAN = 3
  SEM_lammps_liquid_R2SCAN = 1.87991562e-02 eV/atom
  SEM_R2SCAN_liquid = 1.77567178e-02 eV/atom
DH_LMP_raw_R2SCAN = 0.13111972 eV/atom
DH_LMP_R2SCAN = 0.12098312 eV/atom
DH_R2SCAN = 0.12106524 eV/atom
STD_DH_LMP_R2SCAN = 1.96777204e-02 eV/atom
STD_DH_R2SCAN = 1.89735001e-02 eV/atom
COV_DH_R2SCAN_LMP = 3.70964842e-04 (eV/atom)^2
Cp_solid_R2SCAN = 2.02732099e-04 eV/atom/K
Cp_liquid_R2SCAN = 5.34866667e-04 eV/atom/K
Cp_avg_R2SCAN = 3.04098148e-04 eV/atom/K
DeltaT_R2SCAN = 33.33 K
DH_raw_R2SCAN = 0.13120185 eV/atom
MT_R2SCAN = 1978.37964621 K
STD_R2SCAN = 69.29004555 K
=== DFT corrections end ===

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.

Job aaccc601-e204-424b-a8af-a138e55d10e0

Job Information

Melting Temperature

Melting Temperature Fit

Melting Thermodynamics

Reported heat-capacity estimates

uMLIP volumes at melting

Returned Output Files