SLUSCHI Job cb0ff151-5407-4569-9159-a2c5be654fc7

Melting Temperature Fit

Melting Thermodynamics

Method / sample set	ΔH	ΔS estimate
uMLIP (PBE sample set)	0.14391 ± 0.0674 eV/atom 13.8852 ± 6.51 kJ/mol of atoms	3.91118e-05 ± 1.84e-05 eV/(atom K) 3.77371 ± 1.77 J/(mol of atoms K)
PBE	0.106811 ± 0.0645 eV/atom 10.3057 ± 6.23 kJ/mol of atoms	Inherited from matched uMLIP estimate 3.77371 ± 1.77 J/(mol of atoms K)
uMLIP (R2SCAN sample set)	0.14391 ± 0.0674 eV/atom 13.8852 ± 6.51 kJ/mol of atoms	3.91118e-05 ± 1.84e-05 eV/(atom K) 3.77371 ± 1.77 J/(mol of atoms K)
R2SCAN	0.1503 ± 0.0702 eV/atom 14.5018 ± 6.77 kJ/mol of atoms	Inherited from matched uMLIP estimate 3.77371 ± 1.77 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)	47.3323 J/(mol of atoms K) 0.000490565 eV/(atom K)	72.9854 J/(mol of atoms K) 0.000756441 eV/(atom K)
uMLIP (R2SCAN sample set)	47.3323 J/(mol of atoms K) 0.000490565 eV/(atom K)	72.9854 J/(mol of atoms K) 0.000756441 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:
  -11.407832180000000       -1.6449827100000001        2.8055663500000003     
  0.99200171999999931       -9.8698962600000009       -5.6113776600000005     
   3.9679130799999989       -6.5799308400000003        8.4171277300000007     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.862    11.397    11.397    80.406    94.593    94.592
In UNIT-cell, number of atoms:    2    1    1 total:     4
Inverse Matrix is:
  -7.9424735126748039E-002  -3.0541820250631754E-003   2.4437456819281771E-002
  -2.0263637502508050E-002  -7.0922731258778210E-002  -4.0527275005016114E-002
   2.1600849824768616E-002  -5.4002737328154769E-002   7.5603893536040009E-002
In SUPER-cell, number of atoms:   60   30   30 total:  120
POSCAR_STRCT atoms = 120
Accepted radius = 11 with 120 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/cb0ff151-5407-4569-9159-a2c5be654fc7/Zr2CN/Dir_lammps
['Zr', 'C', 'N']
elements: ['Zr', 'C', 'N']
counts: [60, 30, 30]
solid atom IDs: 1:120
liquid atom IDs: 121:240
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 = -4975.165718
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 = 16211.914560
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -40331.489600
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -13332.005000
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 16211.911740
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = 1414.743876
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0025000000000002
==============================
Iteration 1
Current scale = 1.0025000000000002
Pressure = 29898.537400
New scale = 1.0125000000000002
==============================
Iteration 2
Current scale = 1.0125000000000002
Pressure = -26600.206400
Step reduced to 0.005
New scale = 1.0075000000000003
==============================
Iteration 3
Current scale = 1.0075000000000003
Pressure = 1575.249820
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0075000000000003
==============================
Iteration 1
Current scale = 1.0075000000000003
Pressure = 60765.314200
New scale = 1.0175000000000003
==============================
Iteration 2
Current scale = 1.0175000000000003
Pressure = 5371.863580
New scale = 1.0275000000000003
==============================
Iteration 3
Current scale = 1.0275000000000003
Pressure = -35600.899600
Step reduced to 0.005
New scale = 1.0225000000000004
==============================
Iteration 4
Current scale = 1.0225000000000004
Pressure = -4520.292380
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/cb0ff151-5407-4569-9159-a2c5be654fc7/Zr2CN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/cb0ff151-5407-4569-9159-a2c5be654fc7/Zr2CN/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 = 6623.34 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6631.9088441763552
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: 1.0225000000000004
==============================
Iteration 1
Current scale = 1.0225000000000004
Pressure = 78068.667300
New scale = 1.0325000000000004
==============================
Iteration 2
Current scale = 1.0325000000000004
Pressure = 44029.410300
New scale = 1.0425000000000004
==============================
Iteration 3
Current scale = 1.0425000000000004
Pressure = 7518.203640
New scale = 1.0525000000000004
==============================
Iteration 4
Current scale = 1.0525000000000004
Pressure = -18361.410980
Step reduced to 0.005
New scale = 1.0475000000000005
==============================
Iteration 5
Current scale = 1.0475000000000005
Pressure = -2137.731821
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/cb0ff151-5407-4569-9159-a2c5be654fc7/Zr2CN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/cb0ff151-5407-4569-9159-a2c5be654fc7/Zr2CN/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 5
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
    2800 |        1 |        0 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2859.99 K
Uncertainty = 9712.03 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9772.3682836438693
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3600.0 K
3600, 3600, 1
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1000 ...
Using closest available scale or default: 1.0475000000000005
==============================
Iteration 1
Current scale = 1.0475000000000005
Pressure = 36808.036500
New scale = 1.0575000000000006
==============================
Iteration 2
Current scale = 1.0575000000000006
Pressure = 12086.496000
New scale = 1.0675000000000006
==============================
Iteration 3
Current scale = 1.0675000000000006
Pressure = -3884.297240
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/cb0ff151-5407-4569-9159-a2c5be654fc7/Zr2CN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/cb0ff151-5407-4569-9159-a2c5be654fc7/Zr2CN/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 6
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
    2800 |        1 |        0 |        1
    3600 |        1 |        0 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3687.32 K
Uncertainty = 12781.62 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12758.526901985162
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 4400.0 K
4400, 4400, 1
Adaptive temp step = 100
4400
Start running job (temp, id) 4400 1000 ...
Using closest available scale or default: 1.0675000000000006
==============================
Iteration 1
Current scale = 1.0675000000000006
Pressure = 13637.033350
New scale = 1.0775000000000006
==============================
Iteration 2
Current scale = 1.0775000000000006
Pressure = -6646.818927
Step reduced to 0.005
New scale = 1.0725000000000007
==============================
Iteration 3
Current scale = 1.0725000000000007
Pressure = 8578.825780
Step reduced to 0.0025
New scale = 1.0750000000000006
==============================
Iteration 4
Current scale = 1.0750000000000006
Pressure = -8142.461093
Step reduced to 0.00125
New scale = 1.0737500000000006
==============================
Iteration 5
Current scale = 1.0737500000000006
Pressure = 5355.231400
Step reduced to 0.000625
New scale = 1.0743750000000007
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/cb0ff151-5407-4569-9159-a2c5be654fc7/Zr2CN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/cb0ff151-5407-4569-9159-a2c5be654fc7/Zr2CN/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 6
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 |        1 |        0 |        1
    3600 |        1 |        0 |        1
    4400 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3690.31 K
Uncertainty = 17744.57 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3690.3093469999999 17743.733848169915
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4400 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 4000.0000000000000 K
4000, 4000, 1
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1000 ...
Using closest available scale or default: 1.0743750000000007
==============================
Iteration 1
Current scale = 1.0743750000000007
Pressure = -14954.015100
Step reduced to 0.005
New scale = 1.0693750000000009
==============================
Iteration 2
Current scale = 1.0693750000000009
Pressure = -9295.418810
New scale = 1.064375000000001
==============================
Iteration 3
Current scale = 1.064375000000001
Pressure = 4977.442260
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/cb0ff151-5407-4569-9159-a2c5be654fc7/Zr2CN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/cb0ff151-5407-4569-9159-a2c5be654fc7/Zr2CN/Dir_lammps/summary.out
Collected 8 folders
Wrote phase_pred.csv
Label counts:
solid = 6
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
    2800 |        1 |        0 |        1
    3600 |        1 |        0 |        1
    4000 |        0 |        1 |        1
    4400 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3712.05 K
Uncertainty = 17741.60 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3712.0509952000002 17723.656239555345
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4000 0 1 1
4400 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
3600, 3600, 4
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1100 ...
Using scale from current temperature folder: 1.0675000000000006
==============================
Iteration 1
Current scale = 1.0675000000000006
Pressure = -14776.588552
Step reduced to 0.005
New scale = 1.0625000000000007
==============================
Iteration 2
Current scale = 1.0625000000000007
Pressure = -1405.467210
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0625000000000007
==============================
Iteration 1
Current scale = 1.0625000000000007
Pressure = -6681.491320
Step reduced to 0.005
New scale = 1.0575000000000008
==============================
Iteration 2
Current scale = 1.0575000000000008
Pressure = 9336.007840
Step reduced to 0.0025
New scale = 1.0600000000000007
==============================
Iteration 3
Current scale = 1.0600000000000007
Pressure = 1044.670021
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0600000000000007
==============================
Iteration 1
Current scale = 1.0600000000000007
Pressure = -2135.875420
Converged!
Now running full trajectory...
Completed!
==============================
4000, 4000, 4
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1100 ...
Using scale from current temperature folder: 1.064375000000001
==============================
Iteration 1
Current scale = 1.064375000000001
Pressure = 7407.940180
New scale = 1.074375000000001
==============================
Iteration 2
Current scale = 1.074375000000001
Pressure = -13971.968640
Step reduced to 0.005
New scale = 1.069375000000001
==============================
Iteration 3
Current scale = 1.069375000000001
Pressure = -2955.931950
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1200 ...
Using scale from current temperature folder: 1.069375000000001
==============================
Iteration 1
Current scale = 1.069375000000001
Pressure = 1516.373166
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1300 ...
Using scale from current temperature folder: 1.069375000000001
==============================
Iteration 1
Current scale = 1.069375000000001
Pressure = 51.468660
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/cb0ff151-5407-4569-9159-a2c5be654fc7/Zr2CN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/cb0ff151-5407-4569-9159-a2c5be654fc7/Zr2CN/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 6
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 |        1 |        0 |        1
    3600 |        3 |        1 |        4
    4000 |        0 |        4 |        4
    4400 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3655.82 K
Uncertainty = 297.20 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3656.7590376448006 297.92062850780439
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 3 1 4
4000 0 4 4
4400 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 1 MD duplicate(s) at 3200.0000000000000 K
3200, 3200, 1
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1000 ...
Using closest available scale or default: 1.0475000000000005
==============================
Iteration 1
Current scale = 1.0475000000000005
Pressure = 32203.170900
New scale = 1.0575000000000006
==============================
Iteration 2
Current scale = 1.0575000000000006
Pressure = 3078.364460
Converged!
Now running full trajectory...
Completed!
==============================
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 4
Adaptive temp step = 100
4000
3200, 3200, 1
Adaptive temp step = 100
3200
Wrote /data/qhong7/qhong7/sluschi_auto/cb0ff151-5407-4569-9159-a2c5be654fc7/Zr2CN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/cb0ff151-5407-4569-9159-a2c5be654fc7/Zr2CN/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 6
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 |        1 |        0 |        1
    3200 |        1 |        0 |        1
    3600 |        3 |        1 |        4
    4000 |        0 |        4 |        4
    4400 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3669.18 K
Uncertainty = 183.61 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3669.0362738480731 183.98689474045273
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 1 0 1
3600 3 1 4
4000 0 4 4
4400 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.0575000000000006
==============================
Iteration 1
Current scale = 1.0575000000000006
Pressure = -8642.565620
Step reduced to 0.005
New scale = 1.0525000000000007
==============================
Iteration 2
Current scale = 1.0525000000000007
Pressure = -470.718510
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0525000000000007
==============================
Iteration 1
Current scale = 1.0525000000000007
Pressure = 172.334110
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0525000000000007
==============================
Iteration 1
Current scale = 1.0525000000000007
Pressure = 8320.902560
New scale = 1.0625000000000007
==============================
Iteration 2
Current scale = 1.0625000000000007
Pressure = -30175.189540
Step reduced to 0.005
New scale = 1.0575000000000008
==============================
Iteration 3
Current scale = 1.0575000000000008
Pressure = -520.939324
Converged!
Now running full trajectory...
Completed!
==============================
3600, 3600, 4
Adaptive temp step = 100
3600
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 4
Adaptive temp step = 100
4000
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
Wrote /data/qhong7/qhong7/sluschi_auto/cb0ff151-5407-4569-9159-a2c5be654fc7/Zr2CN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/cb0ff151-5407-4569-9159-a2c5be654fc7/Zr2CN/Dir_lammps/summary.out
Collected 18 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 6
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 |        1 |        0 |        1
    3200 |        4 |        0 |        4
    3600 |        3 |        1 |        4
    4000 |        0 |        4 |        4
    4400 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3679.63 K
Uncertainty = 113.93 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3679.3828254277801 113.84062035790856
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 4 0 4
3600 3 1 4
4000 0 4 4
4400 0 1 1
 current fit
           1   3679.3828254277801        113.84062035790856     
 possibilities:
 current fit
           0   3679.3828254277801        113.84062035790856     
 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  -9.830049         0.129658          1007.275687  13.064125            165.697680     -0.00000063   down        5.520e-10           P1 (1)
1500/1  -9.758554         0.192222          1493.319940  13.246257            -1385.339395   0.00000097    up          3.760e-08           P1 (1)
2000/1  -9.625920         0.256316          1991.242565  13.511109            7228.565934    -0.00000116   down        1.470e-07           P1 (1)
2800/1  -9.515915         0.361997          2812.250905  13.664289            25253.607650   -0.00003004   down        5.930e-07           P1 (1)
3200/1  -9.372055         0.411441          3196.366700  14.279144            -2247.653145   -0.00003636   down        3.400e-07           P1 (1)
3200/2  -9.386530         0.416975          3239.355270  14.289513            -11323.132942  -0.00003714   down        2.510e-07           P1 (1)
3200/3  -9.426990         0.415258          3226.014670  14.090831            1069.487579    -0.00003526   down        1.370e-07           P1 (1)
3200/4  -9.394806         0.419657          3260.188290  14.359775            -22339.626740  -0.00004717   down        4.910e-07           P1 (1)
3600/1  -9.202651         0.467983          3635.623795  15.051343            -27382.725980  -0.00003866   down        8.090e-07           P1 (1)
3600/2  -9.161386         0.465802          3618.677225  15.247452            -33455.272050  -0.00003711   down        1.040e-06           P1 (1)
3600/3  -9.148569         0.474576          3686.840485  15.258475            -30447.831245  -0.00002154   down        1.350e-06           P1 (1)
3600/4  -9.081086         0.463079          3597.526355  15.465517            -25952.113400  -0.00001913   down        5.870e-06           P1 (1)
4000/1  -8.916411         0.515557          4005.213170  16.004662            -14264.766205  -0.00000627   down        4.150e-06           P1 (1)
4000/2  -8.683576         0.508115          3947.399415  16.323990            26834.042450   0.00003749    up          5.210e-05           P1 (1)
4000/3  -8.883490         0.520470          4043.381230  16.007277            -2946.581140   -0.00000273   down        7.870e-06           P1 (1)
4000/4  -8.654045         0.505881          3930.041025  16.513437            16628.863855   0.00003289    up          5.220e-05           P1 (1)
4400/1  -8.508248         0.562047          4366.380255  17.384351            11805.068470   0.00001460    up          1.200e-04           P1 (1)
500/1   -9.896039         0.064459          500.764411   12.896612            1868.661766    -0.00000027   down        1.220e-08           P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/cb0ff151-5407-4569-9159-a2c5be654fc7/Zr2CN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/cb0ff151-5407-4569-9159-a2c5be654fc7/Zr2CN/Dir_lammps/summary.out
Collected 18 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 6
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 |        1 |        0 |        1
    3200 |        4 |        0 |        4
    3600 |        3 |        1 |        4
    4000 |        0 |        4 |        4
    4400 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3679.45 K
Uncertainty = 113.84 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/cb0ff151-5407-4569-9159-a2c5be654fc7/Zr2CN/Dir_lammps/cost_table.out
Collected 66 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 18
Total log files (incl. subruns)  = 66
Total wall time                 = 23:59:42
Total seconds                  = 86382
Total GPU hours                = 24.00
====================================

=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 3679.44829637415
STD_LMP = 113.84368146662261
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -9.33507821
  PBE_energy_eV_per_atom = -9.41508888
  N_solid_PBE = 7
  SEM_lammps_solid_PBE = 1.44129969e-02 eV/atom
  SEM_PBE_solid = 1.71428206e-02 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -8.84913275
  PBE_energy_eV_per_atom = -8.96624250
  N_liquid_PBE = 5
  SEM_lammps_liquid_PBE = 6.58725498e-02 eV/atom
  SEM_PBE_liquid = 6.22203144e-02 eV/atom
DH_LMP_raw_PBE = 0.48594546 eV/atom
DH_LMP_PBE = 0.14390975 eV/atom
DH_PBE = 0.10681067 eV/atom
STD_DH_LMP_PBE = 6.74309076e-02 eV/atom
STD_DH_PBE = 6.45387002e-02 eV/atom
COV_DH_PBE_LMP = 4.32930793e-03 (eV/atom)^2
Cp_solid_PBE = 4.90564583e-04 eV/atom/K
Cp_liquid_PBE = 7.56440625e-04 eV/atom/K
Cp_avg_PBE = 6.23502604e-04 eV/atom/K
DeltaT_PBE = 548.57 K
DH_raw_PBE = 0.44884638 eV/atom
MT_PBE = 2730.90829416 K
STD_PBE = 407.84648141 K

=== R2SCAN correction ===
N rows with R2SCAN energy = 12
MT_LMP = 3679.44829637415
STD_LMP = 113.84368146662261
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -9.33507821
  R2SCAN_energy_eV_per_atom = -17.06304927
  N_solid_R2SCAN = 7
  SEM_lammps_solid_R2SCAN = 1.44129969e-02 eV/atom
  SEM_R2SCAN_solid = 1.48335878e-02 eV/atom
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -8.84913275
  R2SCAN_energy_eV_per_atom = -16.57071323
  N_liquid_R2SCAN = 5
  SEM_lammps_liquid_R2SCAN = 6.58725498e-02 eV/atom
  SEM_R2SCAN_liquid = 6.86023265e-02 eV/atom
DH_LMP_raw_R2SCAN = 0.48594546 eV/atom
DH_LMP_R2SCAN = 0.14390975 eV/atom
DH_R2SCAN = 0.15030033 eV/atom
STD_DH_LMP_R2SCAN = 6.74309076e-02 eV/atom
STD_DH_R2SCAN = 7.01877093e-02 eV/atom
COV_DH_R2SCAN_LMP = 4.73179085e-03 (eV/atom)^2
Cp_solid_R2SCAN = 4.90564583e-04 eV/atom/K
Cp_liquid_R2SCAN = 7.56440625e-04 eV/atom/K
Cp_avg_R2SCAN = 6.23502604e-04 eV/atom/K
DeltaT_R2SCAN = 548.57 K
DH_raw_R2SCAN = 0.49233605 eV/atom
MT_R2SCAN = 3842.84107244 K
STD_R2SCAN = 124.82170807 K
=== DFT corrections end ===

Submitted POSCAR

Zr2 C1 N1
1.0
   5.4559156599999996   -1.6449827100000001    0.0000612400000000
   5.4559156599999996    1.6449827100000001    0.0000612400000000
   4.9599148000000000    0.0000000000000000    2.8057500700000002
Zr C N
2 1 1
direct
   0.2509327400000000    0.2509327400000000    0.2509327400000000 Zr
   0.7490672600000000    0.7490672600000000    0.7490672600000000 Zr
  -0.0000000000000000   -0.0000000000000000    0.0000000000000000 C
   0.5000000000000000    0.5000000000000000    0.5000000000000000 N

Returned Output Files

No output files have been received yet.

Job cb0ff151-5407-4569-9159-a2c5be654fc7

Job Information

Melting Temperature

Melting Temperature Fit

Melting Thermodynamics

Reported heat-capacity estimates

uMLIP volumes at melting

Returned Output Files