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Job 2a355bce-4a10-4c07-97aa-240259e8aabc

Job Information

Name
Cr
MLP
mace-mpa-0-medium
Space group
Im-3m (229)
Materials Project
mp-aaaaaadm
Status
Completed
Worker
dt-login04.delta.ncsa.illinois.edu-816486
Created
20260706 09:24:29
Updated
20261015 15:09:16

Melting Temperature

uMLIP: 2599 +/- 109 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)
— 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 
=======================================================================================================
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:
   6.0601166200000005       -6.2977206799999994        6.8563424899999994     
   8.4844483900000007        2.0993564400000007       -6.8564825000000003     
   2.4241970500000005        8.3973092000000005        6.8565333299999995     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.108    11.109    11.109    94.096    85.902    94.096
In UNIT-cell, number of atoms:    2 total:     2
Inverse Matrix is:
   5.2888787410731768E-002   7.4042042095752936E-002   2.1154177854046271E-002
  -5.4964835558561818E-002   1.8320492702785698E-002   7.3283662591640625E-002
   4.8616970245694870E-002  -4.8615725455262299E-002   4.8615315395916840E-002
In SUPER-cell, number of atoms:  104 total:  104
POSCAR_STRCT atoms = 104
Accepted radius = 11 with 104 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/2a355bce-4a10-4c07-97aa-240259e8aabc/Cr2/Dir_lammps
['Cr']
elements: ['Cr']
counts: [104]
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 = -43840.842600
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = -18901.223400
New scale = 0.99
==============================
Iteration 3
Current scale = 0.99
Pressure = 6661.112340
Step reduced to 0.0025
New scale = 0.9924999999999999
==============================
Iteration 4
Current scale = 0.9924999999999999
Pressure = -6498.774058
Step reduced to 0.00125
New scale = 0.99125
==============================
Iteration 5
Current scale = 0.99125
Pressure = -57.650457
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.99125
==============================
Iteration 1
Current scale = 0.99125
Pressure = 32243.394000
New scale = 1.00125
==============================
Iteration 2
Current scale = 1.00125
Pressure = -20201.787940
Step reduced to 0.005
New scale = 0.99625
==============================
Iteration 3
Current scale = 0.99625
Pressure = 5074.834300
Step reduced to 0.0025
New scale = 0.9987499999999999
==============================
Iteration 4
Current scale = 0.9987499999999999
Pressure = -7782.150450
Step reduced to 0.00125
New scale = 0.9974999999999999
==============================
Iteration 5
Current scale = 0.9974999999999999
Pressure = -1424.188203
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 0.9974999999999999
==============================
Iteration 1
Current scale = 0.9974999999999999
Pressure = 43259.431000
New scale = 1.0074999999999998
==============================
Iteration 2
Current scale = 1.0074999999999998
Pressure = -6162.597538
Step reduced to 0.005
New scale = 1.0025
==============================
Iteration 3
Current scale = 1.0025
Pressure = 16268.554638
Step reduced to 0.0025
New scale = 1.005
==============================
Iteration 4
Current scale = 1.005
Pressure = 4590.235637
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.005
==============================
Iteration 1
Current scale = 1.005
Pressure = 35738.210200
New scale = 1.015
==============================
Iteration 2
Current scale = 1.015
Pressure = -7737.780240
Step reduced to 0.005
New scale = 1.01
==============================
Iteration 3
Current scale = 1.01
Pressure = 12113.591240
Step reduced to 0.0025
New scale = 1.0125
==============================
Iteration 4
Current scale = 1.0125
Pressure = 2858.056680
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/2a355bce-4a10-4c07-97aa-240259e8aabc/Cr2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/2a355bce-4a10-4c07-97aa-240259e8aabc/Cr2/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 = 6610.39 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6622.7910745180197
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: 1.0125
==============================
Iteration 1
Current scale = 1.0125
Pressure = 54091.858300
New scale = 1.0225
==============================
Iteration 2
Current scale = 1.0225
Pressure = 11753.436880
New scale = 1.0325
==============================
Iteration 3
Current scale = 1.0325
Pressure = -24777.651950
Step reduced to 0.005
New scale = 1.0275
==============================
Iteration 4
Current scale = 1.0275
Pressure = -6457.250200
New scale = 1.0225000000000002
==============================
Iteration 5
Current scale = 1.0225000000000002
Pressure = 11755.696000
Step reduced to 0.0025
New scale = 1.0250000000000001
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/2a355bce-4a10-4c07-97aa-240259e8aabc/Cr2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/2a355bce-4a10-4c07-97aa-240259e8aabc/Cr2/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 = 10784.97 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10796.456761022615
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: 1.0125
==============================
Iteration 1
Current scale = 1.0125
Pressure = 34744.700900
New scale = 1.0225
==============================
Iteration 2
Current scale = 1.0225
Pressure = -8351.701075
Step reduced to 0.005
New scale = 1.0175
==============================
Iteration 3
Current scale = 1.0175
Pressure = 11982.803560
Step reduced to 0.0025
New scale = 1.02
==============================
Iteration 4
Current scale = 1.02
Pressure = -511.503687
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/2a355bce-4a10-4c07-97aa-240259e8aabc/Cr2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/2a355bce-4a10-4c07-97aa-240259e8aabc/Cr2/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
    2400 |        1 |        0 |        1
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2452.14 K
Uncertainty = 10437.58 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2452.1437833000000 10398.809457687112
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 1 0 1
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
2400, 2400, 4
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1100 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = -9056.187018
Step reduced to 0.005
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = 13423.369480
Step reduced to 0.0025
New scale = 1.0175
==============================
Iteration 3
Current scale = 1.0175
Pressure = -526.515630
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0175
==============================
Iteration 1
Current scale = 1.0175
Pressure = 3331.848674
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0175
==============================
Iteration 1
Current scale = 1.0175
Pressure = 2128.471750
Converged!
Now running full trajectory...
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = -322.480800
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = -993.835430
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = -1627.196248
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/2a355bce-4a10-4c07-97aa-240259e8aabc/Cr2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/2a355bce-4a10-4c07-97aa-240259e8aabc/Cr2/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 4
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 |        4 |        0 |        4
    2800 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2598.66 K
Uncertainty = 108.84 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2598.5080972672140 108.85405924062860
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 0 4 4
 current fit
           1   2598.5080972672140        108.85405924062860     
 possibilities:
 current fit
           0   2598.5080972672140        108.85405924062860     
 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  -9.506159         0.128053          995.443166   12.119450            -7415.298875   0.00000044    up          3.380e-08              
1500/1  -9.424630         0.192329          1495.113000  12.237020            4976.259262    -0.00000023   down        2.620e-07              
2000/1  -9.330272         0.256266          1992.137600  12.393112            14765.384440   -0.00000465   down        9.000e-08              
2400/1  -9.216342         0.317287          2466.495655  12.774558            -3734.827357   -0.00002558   down        1.030e-09              
2400/2  -9.219494         0.312800          2431.615695  12.719955            1778.123135    -0.00001403   down        1.430e-07              
2400/3  -9.224216         0.305249          2372.918525  12.652152            10989.737300   -0.00000482   down        5.050e-08              
2400/4  -9.223749         0.310078          2410.458140  12.698323            6730.414692    -0.00000809   down        7.070e-08              
2800/1  -8.820765         0.357573          2779.668235  13.652456            -6814.030520   0.00000989    up          7.770e-05              
2800/2  -8.832271         0.355688          2765.016425  13.634667            -8741.667169   0.00000681    up          1.130e-04              
2800/3  -8.832328         0.362730          2819.761170  13.652934            -11227.324835  0.00000495    up          8.870e-05              
2800/4  -8.830162         0.359171          2792.089135  13.654701            -11200.615910  0.00000470    up          8.650e-05              
500/1   -9.580407         0.063767          495.710029   11.902898            194.806046     0.00000032    up          2.150e-09              
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/2a355bce-4a10-4c07-97aa-240259e8aabc/Cr2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/2a355bce-4a10-4c07-97aa-240259e8aabc/Cr2/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 4
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 |        4 |        0 |        4
    2800 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2598.72 K
Uncertainty = 108.93 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/2a355bce-4a10-4c07-97aa-240259e8aabc/Cr2/Dir_lammps/cost_table.out
Collected 47 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 12
Total log files (incl. subruns)  = 47
Total wall time                 = 28:16:27
Total seconds                  = 101787
Total GPU hours                = 28.27
====================================
Submitted POSCAR 
Cr2
1.0
  -1.2120298899999999    2.0992982599999999    1.7141448399999999
  -1.2120981000000000   -2.0992983000000001    1.7140968900000000
   2.4240943100000001    0.0000580600000000    1.7140978499999999
Cr
2
direct
   0.4999999500000000    0.4999999500000000    0.5000000100000001 Cr
   0.0000000500000000    0.0000000500000000   -0.0000000100000000 Cr

Returned Output Files

No output files have been received yet.