SLUSCHI Job 711b489e-f4bd-4757-8a1d-24c31b7b89ed

Melting Temperature Fit

Melting Thermodynamics

Method / sample set	ΔH	ΔS estimate
uMLIP (PBE sample set)	0.117933 ± 0.0202 eV/atom 11.3788 ± 1.95 kJ/mol of atoms	4.09683e-05 ± 7.19e-06 eV/(atom K) 3.95284 ± 0.694 J/(mol of atoms K)
PBE	0.0835524 ± 0.0193 eV/atom 8.06158 ± 1.86 kJ/mol of atoms	Inherited from matched uMLIP estimate 3.95284 ± 0.694 J/(mol of atoms K)
uMLIP (R2SCAN sample set)	0.117933 ± 0.0202 eV/atom 11.3788 ± 1.95 kJ/mol of atoms	4.09683e-05 ± 7.19e-06 eV/(atom K) 3.95284 ± 0.694 J/(mol of atoms K)
R2SCAN	0.122292 ± 0.0207 eV/atom 11.7994 ± 2 kJ/mol of atoms	Inherited from matched uMLIP estimate 3.95284 ± 0.694 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)	29.9027 J/(mol of atoms K) 0.00030992 eV/(atom K)	38.4607 J/(mol of atoms K) 0.000398617 eV/(atom K)
uMLIP (R2SCAN sample set)	29.9027 J/(mol of atoms K) 0.00030992 eV/(atom K)	38.4607 J/(mol of atoms K) 0.000398617 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       -10.807019120000000     
   0.0000000000000000        10.807019120000000        0.0000000000000000     
   10.807019120000000        0.0000000000000000        0.0000000000000000     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    10.807    10.807    10.807    90.000    90.000    90.000
In UNIT-cell, number of atoms:    4    4   14 total:    22
Inverse Matrix is:
   0.0000000000000000       -0.0000000000000000        9.2532454037149894E-002
   0.0000000000000000        9.2532454037149894E-002  -0.0000000000000000     
  -9.2532454037149894E-002   0.0000000000000000        0.0000000000000000     
In SUPER-cell, number of atoms:   16   16   56 total:   88
POSCAR_STRCT atoms = 88
Accepted radius = 11 with 88 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/711b489e-f4bd-4757-8a1d-24c31b7b89ed/La4Zr4O14/Dir_lammps
['La', 'Zr', 'O']
elements: ['La', 'Zr', 'O']
counts: [16, 16, 56]
solid atom IDs: 1:88
liquid atom IDs: 89:176
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 = 1551.439085
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 = 22458.789100
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -12698.581770
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = 5355.949968
Step reduced to 0.0025
New scale = 1.0075
==============================
Iteration 4
Current scale = 1.0075
Pressure = -6083.356127
Step reduced to 0.00125
New scale = 1.00625
==============================
Iteration 5
Current scale = 1.00625
Pressure = -447.337393
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.00625
==============================
Iteration 1
Current scale = 1.00625
Pressure = 25274.229300
New scale = 1.01625
==============================
Iteration 2
Current scale = 1.01625
Pressure = -14949.736960
Step reduced to 0.005
New scale = 1.0112500000000002
==============================
Iteration 3
Current scale = 1.0112500000000002
Pressure = 1631.663520
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0112500000000002
==============================
Iteration 1
Current scale = 1.0112500000000002
Pressure = 41970.891600
New scale = 1.0212500000000002
==============================
Iteration 2
Current scale = 1.0212500000000002
Pressure = -236.442121
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/711b489e-f4bd-4757-8a1d-24c31b7b89ed/La4Zr4O14/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/711b489e-f4bd-4757-8a1d-24c31b7b89ed/La4Zr4O14/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 = 6624.76 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6617.4593700461865
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: 1.0212500000000002
==============================
Iteration 1
Current scale = 1.0212500000000002
Pressure = 47284.467900
New scale = 1.0312500000000002
==============================
Iteration 2
Current scale = 1.0312500000000002
Pressure = 17521.191700
New scale = 1.0412500000000002
==============================
Iteration 3
Current scale = 1.0412500000000002
Pressure = -12875.860266
Step reduced to 0.005
New scale = 1.0362500000000003
==============================
Iteration 4
Current scale = 1.0362500000000003
Pressure = -26600.116750
New scale = 1.0312500000000004
==============================
Iteration 5
Current scale = 1.0312500000000004
Pressure = 34589.716100
Step reduced to 0.0025
New scale = 1.0337500000000004
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/711b489e-f4bd-4757-8a1d-24c31b7b89ed/La4Zr4O14/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/711b489e-f4bd-4757-8a1d-24c31b7b89ed/La4Zr4O14/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 = 9723.01 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9734.0841485805904
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: 1.0337500000000004
==============================
Iteration 1
Current scale = 1.0337500000000004
Pressure = 43247.500160
New scale = 1.0437500000000004
==============================
Iteration 2
Current scale = 1.0437500000000004
Pressure = 27288.400500
New scale = 1.0537500000000004
==============================
Iteration 3
Current scale = 1.0537500000000004
Pressure = 7784.776438
New scale = 1.0637500000000004
==============================
Iteration 4
Current scale = 1.0637500000000004
Pressure = -7356.043300
Step reduced to 0.005
New scale = 1.0587500000000005
==============================
Iteration 5
Current scale = 1.0587500000000005
Pressure = 1274.648330
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/711b489e-f4bd-4757-8a1d-24c31b7b89ed/La4Zr4O14/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/711b489e-f4bd-4757-8a1d-24c31b7b89ed/La4Zr4O14/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
    2800 |        1 |        0 |        1
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2891.45 K
Uncertainty = 14305.43 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14293.572710830922
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 0 1 1
=== Find next job to run ===
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: 1.0337500000000004
==============================
Iteration 1
Current scale = 1.0337500000000004
Pressure = 23605.548900
New scale = 1.0437500000000004
==============================
Iteration 2
Current scale = 1.0437500000000004
Pressure = 14120.722200
New scale = 1.0537500000000004
==============================
Iteration 3
Current scale = 1.0537500000000004
Pressure = 8577.098220
New scale = 1.0637500000000004
==============================
Iteration 4
Current scale = 1.0637500000000004
Pressure = -22431.906750
Step reduced to 0.005
New scale = 1.0587500000000005
==============================
Iteration 5
Current scale = 1.0587500000000005
Pressure = -2374.854800
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/711b489e-f4bd-4757-8a1d-24c31b7b89ed/La4Zr4O14/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/711b489e-f4bd-4757-8a1d-24c31b7b89ed/La4Zr4O14/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 5
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
    3200 |        0 |        1 |        1
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2889.21 K
Uncertainty = 14432.92 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2889.2136659999996 14378.228396934128
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 0 1 1
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0337500000000004
==============================
Iteration 1
Current scale = 1.0337500000000004
Pressure = 16445.355880
New scale = 1.0437500000000004
==============================
Iteration 2
Current scale = 1.0437500000000004
Pressure = -3114.904730
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0437500000000004
==============================
Iteration 1
Current scale = 1.0437500000000004
Pressure = 3815.808260
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0437500000000004
==============================
Iteration 1
Current scale = 1.0437500000000004
Pressure = 3993.438920
Converged!
Now running full trajectory...
Completed!
==============================
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.0587500000000005
==============================
Iteration 1
Current scale = 1.0587500000000005
Pressure = 5320.104930
New scale = 1.0687500000000005
==============================
Iteration 2
Current scale = 1.0687500000000005
Pressure = -22401.761232
Step reduced to 0.005
New scale = 1.0637500000000006
==============================
Iteration 3
Current scale = 1.0637500000000006
Pressure = -477.737340
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0637500000000006
==============================
Iteration 1
Current scale = 1.0637500000000006
Pressure = -4484.944450
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0637500000000006
==============================
Iteration 1
Current scale = 1.0637500000000006
Pressure = -10639.292560
Step reduced to 0.005
New scale = 1.0587500000000007
==============================
Iteration 2
Current scale = 1.0587500000000007
Pressure = -50039.558180
New scale = 1.0537500000000009
==============================
Iteration 3
Current scale = 1.0537500000000009
Pressure = 11843.285918
Step reduced to 0.0025
New scale = 1.0562500000000008
==============================
Iteration 4
Current scale = 1.0562500000000008
Pressure = 2607.531170
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/711b489e-f4bd-4757-8a1d-24c31b7b89ed/La4Zr4O14/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/711b489e-f4bd-4757-8a1d-24c31b7b89ed/La4Zr4O14/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 7
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 |        3 |        1 |        4
    3200 |        0 |        4 |        4
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2875.22 K
Uncertainty = 311.82 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2872.6607077709623 309.85931581239873
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 3 1 4
3200 0 4 4
3600 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
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: 1.0212500000000002
==============================
Iteration 1
Current scale = 1.0212500000000002
Pressure = 34961.207060
New scale = 1.0312500000000002
==============================
Iteration 2
Current scale = 1.0312500000000002
Pressure = -19781.023460
Step reduced to 0.005
New scale = 1.0262500000000003
==============================
Iteration 3
Current scale = 1.0262500000000003
Pressure = 15897.630220
Step reduced to 0.0025
New scale = 1.0287500000000003
==============================
Iteration 4
Current scale = 1.0287500000000003
Pressure = 17310.227100
New scale = 1.0312500000000002
==============================
Iteration 5
Current scale = 1.0312500000000002
Pressure = -13735.666800
Step reduced to 0.00125
New scale = 1.0300000000000002
Now running full trajectory...
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
2400, 2400, 1
Adaptive temp step = 100
2400
Wrote /data/qhong7/qhong7/sluschi_auto/711b489e-f4bd-4757-8a1d-24c31b7b89ed/La4Zr4O14/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/711b489e-f4bd-4757-8a1d-24c31b7b89ed/La4Zr4O14/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
    2400 |        1 |        0 |        1
    2800 |        3 |        1 |        4
    3200 |        0 |        4 |        4
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2872.69 K
Uncertainty = 183.65 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2874.1531929383450 184.16723050543834
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 1 0 1
2800 3 1 4
3200 0 4 4
3600 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
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
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: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 14880.176533
New scale = 1.0400000000000003
==============================
Iteration 2
Current scale = 1.0400000000000003
Pressure = -850.374540
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0400000000000003
==============================
Iteration 1
Current scale = 1.0400000000000003
Pressure = 5055.782150
New scale = 1.0500000000000003
==============================
Iteration 2
Current scale = 1.0500000000000003
Pressure = -37584.934100
Step reduced to 0.005
New scale = 1.0450000000000004
==============================
Iteration 3
Current scale = 1.0450000000000004
Pressure = -6794.413950
New scale = 1.0400000000000005
==============================
Iteration 4
Current scale = 1.0400000000000005
Pressure = -6183.411790
New scale = 1.0350000000000006
==============================
Iteration 5
Current scale = 1.0350000000000006
Pressure = 1300.743890
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0350000000000006
==============================
Iteration 1
Current scale = 1.0350000000000006
Pressure = -22083.396220
Step reduced to 0.005
New scale = 1.0300000000000007
==============================
Iteration 2
Current scale = 1.0300000000000007
Pressure = 21621.827630
Step reduced to 0.0025
New scale = 1.0325000000000006
==============================
Iteration 3
Current scale = 1.0325000000000006
Pressure = -13082.017767
Step reduced to 0.00125
New scale = 1.0312500000000007
==============================
Iteration 4
Current scale = 1.0312500000000007
Pressure = 11189.188710
Step reduced to 0.000625
New scale = 1.0318750000000008
==============================
Iteration 5
Current scale = 1.0318750000000008
Pressure = 7002.045362
New scale = 1.0325000000000009
Now running full trajectory...
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
Wrote /data/qhong7/qhong7/sluschi_auto/711b489e-f4bd-4757-8a1d-24c31b7b89ed/La4Zr4O14/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/711b489e-f4bd-4757-8a1d-24c31b7b89ed/La4Zr4O14/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 11
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
    2400 |        4 |        0 |        4
    2800 |        3 |        1 |        4
    3200 |        0 |        4 |        4
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2879.56 K
Uncertainty = 115.82 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2879.1052470879263 115.19648627591583
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 3 1 4
3200 0 4 4
3600 0 1 1
 current fit
           1   2879.1052470879263        115.19648627591583     
 possibilities:
 current fit
           0   2879.1052470879263        115.19648627591583     
 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  -9.630012         0.129878          1010.522057  14.859635            -868.827664    -0.00000049   down        9.250e-10           P1 (1)
1500/1  -9.562719         0.197280          1534.947130  15.079511            -926.622941    -0.00000077   down        1.100e-09           P1 (1)
2000/1  -9.436432         0.255620          1988.863600  15.517416            1539.074635    -0.00000045   down        5.590e-08           P1 (1)
2400/1  -9.389887         0.307931          2395.872770  15.412267            8370.978139    -0.00000766   down        1.440e-07           P1 (1)
2400/2  -9.436137         0.309491          2408.010490  15.142912            25180.503900   -0.00000913   down        4.400e-08           P1 (1)
2400/3  -9.387900         0.311397          2422.834595  15.398337            12146.053285   -0.00001106   down        2.210e-08           P1 (1)
2400/4  -9.422227         0.306049          2381.230055  15.265844            15986.273660   -0.00000454   down        7.930e-08           P1 (1)
2800/1  -9.315931         0.364107          2832.951550  15.787671            1860.220587    -0.00000846   down        1.070e-07           P1 (1)
2800/2  -9.272843         0.361583          2813.309975  16.162756            -12015.045000  -0.00001302   down        3.130e-07           P1 (1)
2800/3  -9.164962         0.360993          2808.721120  16.811746            -5495.848542   0.00000307    up          6.460e-06           P1 (1)
2800/4  -9.201218         0.359188          2794.681910  16.596166            -15959.972481  -0.00000207   down        8.740e-07           P1 (1)
3200/1  -8.990188         0.411061          3198.279445  17.909218            3581.093823    0.00000229    up          5.070e-05           P1 (1)
3200/2  -9.014615         0.414621          3225.973385  17.857924            3972.363083    0.00000044    up          4.740e-05           P1 (1)
3200/3  -9.001492         0.415048          3229.300765  17.982756            2247.806515    0.00000023    up          3.380e-05           P1 (1)
3200/4  -9.009399         0.414606          3225.861685  17.799491            4644.137553    0.00000248    up          1.050e-05           P1 (1)
3600/1  -8.909532         0.459169          3572.584025  18.350291            9261.138820    0.00000581    up          3.730e-05           P1 (1)
500/1   -9.696581         0.064803          504.200734   14.616423            -378.370461    0.00000016    up          1.650e-09           P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/711b489e-f4bd-4757-8a1d-24c31b7b89ed/La4Zr4O14/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/711b489e-f4bd-4757-8a1d-24c31b7b89ed/La4Zr4O14/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 11
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
    2400 |        4 |        0 |        4
    2800 |        3 |        1 |        4
    3200 |        0 |        4 |        4
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2878.65 K
Uncertainty = 115.10 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/711b489e-f4bd-4757-8a1d-24c31b7b89ed/La4Zr4O14/Dir_lammps/cost_table.out
Collected 72 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 17
Total log files (incl. subruns)  = 72
Total wall time                 = 9:41:34
Total seconds                  = 34894
Total GPU hours                = 9.69
====================================

=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 2878.6471653890408
STD_LMP = 115.0992224451649
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -9.35107346
  PBE_energy_eV_per_atom = -8.74452273
  N_solid_PBE = 7
  SEM_lammps_solid_PBE = 1.86833456e-02 eV/atom
  SEM_PBE_solid = 1.79668116e-02 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -9.03879875
  PBE_energy_eV_per_atom = -8.46662875
  N_liquid_PBE = 5
  SEM_lammps_liquid_PBE = 7.59102983e-03 eV/atom
  SEM_PBE_liquid = 7.07456370e-03 eV/atom
DH_LMP_raw_PBE = 0.31227471 eV/atom
DH_LMP_PBE = 0.11793315 eV/atom
DH_PBE = 0.08355241 eV/atom
STD_DH_LMP_PBE = 2.01665846e-02 eV/atom
STD_DH_PBE = 1.93094736e-02 eV/atom
COV_DH_PBE_LMP = 3.77664928e-04 (eV/atom)^2
Cp_solid_PBE = 3.09919744e-04 eV/atom/K
Cp_liquid_PBE = 3.98617187e-04 eV/atom/K
Cp_avg_PBE = 3.54268466e-04 eV/atom/K
DeltaT_PBE = 548.57 K
DH_raw_PBE = 0.27789397 eV/atom
MT_PBE = 2039.44288460 K
STD_PBE = 177.73088853 K

=== R2SCAN correction ===
N rows with R2SCAN energy = 12
MT_LMP = 2878.6471653890408
STD_LMP = 115.0992224451649
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -9.35107346
  R2SCAN_energy_eV_per_atom = -16.77478077
  N_solid_R2SCAN = 7
  SEM_lammps_solid_R2SCAN = 1.86833456e-02 eV/atom
  SEM_R2SCAN_solid = 1.90010034e-02 eV/atom
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -9.03879875
  R2SCAN_energy_eV_per_atom = -16.45814717
  N_liquid_R2SCAN = 5
  SEM_lammps_liquid_R2SCAN = 7.59102983e-03 eV/atom
  SEM_R2SCAN_liquid = 8.25733565e-03 eV/atom
DH_LMP_raw_R2SCAN = 0.31227471 eV/atom
DH_LMP_R2SCAN = 0.11793315 eV/atom
DH_R2SCAN = 0.12229204 eV/atom
STD_DH_LMP_R2SCAN = 2.01665846e-02 eV/atom
STD_DH_R2SCAN = 2.07176669e-02 eV/atom
COV_DH_R2SCAN_LMP = 4.17458086e-04 (eV/atom)^2
Cp_solid_R2SCAN = 3.09919744e-04 eV/atom/K
Cp_liquid_R2SCAN = 3.98617187e-04 eV/atom/K
Cp_avg_R2SCAN = 3.54268466e-04 eV/atom/K
DeltaT_R2SCAN = 548.57 K
DH_raw_R2SCAN = 0.31663360 eV/atom
MT_R2SCAN = 2985.04396268 K
STD_R2SCAN = 121.22651829 K
=== DFT corrections end ===

Submitted POSCAR

La4 Zr4 O14
1.0
  -0.0000000000000000    5.4035095599999998    5.4035095599999998
   5.4035095599999998    0.0000000000000000    5.4035095599999998
   5.4035095599999998    5.4035095599999998   -0.0000000000000000
La Zr O
4 4 14
direct
   0.6250000000000000    0.6250000000000000    0.1250000000000000 La
   0.6250000000000000    0.1250000000000000    0.6250000000000000 La
   0.1250000000000000    0.6250000000000000    0.6250000000000000 La
   0.6250000000000000    0.6250000000000000    0.6250000000000000 La
   0.1250000000000000    0.1250000000000000    0.6250000000000000 Zr
   0.1250000000000000    0.6250000000000000    0.1250000000000000 Zr
   0.6250000000000000    0.1250000000000000    0.1250000000000000 Zr
   0.1250000000000000    0.1250000000000000    0.1250000000000000 Zr
   0.7500000000000000    0.7500000000000000    0.7500000000000000 O
   0.5000000000000000    0.5000000000000000    0.5000000000000000 O
   0.0430924700000000    0.4569075300000000    0.0430924700000000 O
   0.7930924700000000    0.2069075300000000    0.7930924700000000 O
   0.0430924700000000    0.0430924700000000    0.4569075300000000 O
   0.4569075300000000    0.0430924700000000    0.0430924700000000 O
   0.0430924700000000    0.4569075300000000    0.4569075300000000 O
   0.4569075300000000    0.4569075300000000    0.0430924700000000 O
   0.4569075300000000    0.0430924700000000    0.4569075300000000 O
   0.2069075300000000    0.7930924700000000    0.7930924700000000 O
   0.7930924700000000    0.2069075300000000    0.2069075300000000 O
   0.2069075300000000    0.7930924700000000    0.2069075300000000 O
   0.7930924700000000    0.7930924700000000    0.2069075300000000 O
   0.2069075300000000    0.2069075300000000    0.7930924700000000 O

Returned Output Files

No output files have been received yet.

Job 711b489e-f4bd-4757-8a1d-24c31b7b89ed

Job Information

Melting Temperature

Melting Temperature Fit

Melting Thermodynamics

Reported heat-capacity estimates

uMLIP volumes at melting

Returned Output Files