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Job ee5b944d-fa11-4427-8d04-1d4deb03e680

Job Information

Name
NbC
MLP
MatterSim-v1.0.0-5M
Space group
Fm-3m (225)
Materials Project
mp-aaaaabja
Status
Completed
Worker
sc036-2293533
Created
20260918 22:25:15
Updated
20261015 15:12:09

Melting Temperature

uMLIP: 2879 +/- 116 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 = 14
*** Generate a supercell from the current unitcell ***
The supercell is:
   5.5212615999999999        0.0000000000000000       -12.750806030000000     
   11.962734139999998       -5.2054949199999996        4.7815522800000005     
  -4.6010496500000002       -13.013737299999999       -1.5938507800000004     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    13.895    13.895    13.895    88.492    91.508    88.492
In UNIT-cell, number of atoms:    1    1 total:     2
Inverse Matrix is:
   2.6316294444272768E-002   6.1920692475831512E-002  -2.4768276990332603E-002
  -1.0946101416026896E-003  -2.5176105548790833E-002  -6.6771434710026431E-002
  -6.7031123524239164E-002   2.6812449409695668E-002  -1.0724979763878267E-002
In SUPER-cell, number of atoms:  117  117 total:  234
POSCAR_STRCT atoms = 234
Accepted radius = 14 with 234 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/ee5b944d-fa11-4427-8d04-1d4deb03e680/NbC/Dir_lammps
['Nb', 'C']
elements: ['Nb', 'C']
counts: [117, 117]
solid atom IDs: 1:234
liquid atom IDs: 235:468
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 = -11482.097800
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 22648.114500
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = 5366.989583
New scale = 0.9999999999999999
==============================
Iteration 4
Current scale = 0.9999999999999999
Pressure = -11482.081400
Step reduced to 0.00125
New scale = 0.9987499999999999
==============================
Iteration 5
Current scale = 0.9987499999999999
Pressure = -3098.044675
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.9987499999999999
==============================
Iteration 1
Current scale = 0.9987499999999999
Pressure = 23178.858600
New scale = 1.0087499999999998
==============================
Iteration 2
Current scale = 1.0087499999999998
Pressure = -46118.398300
Step reduced to 0.005
New scale = 1.00375
==============================
Iteration 3
Current scale = 1.00375
Pressure = -12383.456558
New scale = 0.9987499999999999
==============================
Iteration 4
Current scale = 0.9987499999999999
Pressure = 23859.609700
Step reduced to 0.0025
New scale = 1.00125
==============================
Iteration 5
Current scale = 1.00125
Pressure = 4714.786160
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.00125
==============================
Iteration 1
Current scale = 1.00125
Pressure = 61071.745900
New scale = 1.01125
==============================
Iteration 2
Current scale = 1.01125
Pressure = -11952.696080
Step reduced to 0.005
New scale = 1.00625
==============================
Iteration 3
Current scale = 1.00625
Pressure = 26586.327800
Step reduced to 0.0025
New scale = 1.00875
==============================
Iteration 4
Current scale = 1.00875
Pressure = 16235.268070
New scale = 1.01125
==============================
Iteration 5
Current scale = 1.01125
Pressure = -1317.989506
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.01125
==============================
Iteration 1
Current scale = 1.01125
Pressure = 95370.509300
New scale = 1.02125
==============================
Iteration 2
Current scale = 1.02125
Pressure = 36586.933600
New scale = 1.03125
==============================
Iteration 3
Current scale = 1.03125
Pressure = -6484.786460
Step reduced to 0.005
New scale = 1.02625
==============================
Iteration 4
Current scale = 1.02625
Pressure = 7472.916736
Step reduced to 0.0025
New scale = 1.02875
==============================
Iteration 5
Current scale = 1.02875
Pressure = -4649.122860
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/ee5b944d-fa11-4427-8d04-1d4deb03e680/NbC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ee5b944d-fa11-4427-8d04-1d4deb03e680/NbC/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 = 6623.68 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6629.0378053125551
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: 1.02875
==============================
Iteration 1
Current scale = 1.02875
Pressure = 49548.159100
New scale = 1.03875
==============================
Iteration 2
Current scale = 1.03875
Pressure = -8285.077070
Step reduced to 0.005
New scale = 1.0337500000000002
==============================
Iteration 3
Current scale = 1.0337500000000002
Pressure = 17600.385200
Step reduced to 0.0025
New scale = 1.0362500000000001
==============================
Iteration 4
Current scale = 1.0362500000000001
Pressure = 14152.109170
New scale = 1.03875
==============================
Iteration 5
Current scale = 1.03875
Pressure = 1825.273059
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/ee5b944d-fa11-4427-8d04-1d4deb03e680/NbC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ee5b944d-fa11-4427-8d04-1d4deb03e680/NbC/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 = 9756.83 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9736.5226322182079
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: 1.03875
==============================
Iteration 1
Current scale = 1.03875
Pressure = 38700.676800
New scale = 1.04875
==============================
Iteration 2
Current scale = 1.04875
Pressure = 2255.960270
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/ee5b944d-fa11-4427-8d04-1d4deb03e680/NbC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ee5b944d-fa11-4427-8d04-1d4deb03e680/NbC/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 = 14258.78 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14282.672343288488
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: 1.03875
==============================
Iteration 1
Current scale = 1.03875
Pressure = 20336.794310
New scale = 1.04875
==============================
Iteration 2
Current scale = 1.04875
Pressure = -16306.661870
Step reduced to 0.005
New scale = 1.0437500000000002
==============================
Iteration 3
Current scale = 1.0437500000000002
Pressure = 5395.399710
Step reduced to 0.0025
New scale = 1.0462500000000001
==============================
Iteration 4
Current scale = 1.0462500000000001
Pressure = -5831.329440
Step reduced to 0.00125
New scale = 1.0450000000000002
==============================
Iteration 5
Current scale = 1.0450000000000002
Pressure = 71.306984
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/ee5b944d-fa11-4427-8d04-1d4deb03e680/NbC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ee5b944d-fa11-4427-8d04-1d4deb03e680/NbC/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 = 14425.64 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2889.2136659999996 14361.021120061190
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: 1.03875
==============================
Iteration 1
Current scale = 1.03875

=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 0
MT_LMP = 2878.761079467798
STD_LMP = 114.91485867969942
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = N/A
  PBE_energy_eV_per_atom = N/A
  N_solid_PBE = 0
  SEM_lammps_solid_PBE = N/A
  SEM_PBE_solid = N/A
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = N/A
  PBE_energy_eV_per_atom = N/A
  N_liquid_PBE = 0
  SEM_lammps_liquid_PBE = N/A
  SEM_PBE_liquid = N/A
DH_LMP_raw_PBE = N/A
DH_LMP_PBE = N/A
DH_PBE = N/A
STD_DH_LMP_PBE = N/A
STD_DH_PBE = N/A
COV_DH_PBE_LMP = N/A
MT_PBE = N/A
STD_PBE = N/A

=== R2SCAN correction ===
N rows with R2SCAN energy = 0
MT_LMP = 2878.761079467798
STD_LMP = 114.91485867969942
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = N/A
  R2SCAN_energy_eV_per_atom = N/A
  N_solid_R2SCAN = 0
  SEM_lammps_solid_R2SCAN = N/A
  SEM_R2SCAN_solid = N/A
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = N/A
  R2SCAN_energy_eV_per_atom = N/A
  N_liquid_R2SCAN = 0
  SEM_lammps_liquid_R2SCAN = N/A
  SEM_R2SCAN_liquid = N/A
DH_LMP_raw_R2SCAN = N/A
DH_LMP_R2SCAN = N/A
DH_R2SCAN = N/A
STD_DH_LMP_R2SCAN = N/A
STD_DH_R2SCAN = N/A
COV_DH_R2SCAN_LMP = N/A
MT_R2SCAN = N/A
STD_R2SCAN = N/A
=== DFT corrections end ===
Pressure = 867.020779
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.03875
==============================
Iteration 1
Current scale = 1.03875
Pressure = 1700.184250
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.03875
==============================
Iteration 1
Current scale = 1.03875
Pressure = 960.909790
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: 1.0450000000000002
==============================
Iteration 1
Current scale = 1.0450000000000002
Pressure = -982.417464
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0450000000000002
==============================
Iteration 1
Current scale = 1.0450000000000002
Pressure = -3516.625098
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0450000000000002
==============================
Iteration 1
Current scale = 1.0450000000000002
Pressure = -4724.640535
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/ee5b944d-fa11-4427-8d04-1d4deb03e680/NbC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ee5b944d-fa11-4427-8d04-1d4deb03e680/NbC/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          = 2874.66 K
Uncertainty = 307.92 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2873.9599990591419 309.25311209004184
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: 1.02875
==============================
Iteration 1
Current scale = 1.02875
Pressure = 22970.596720
New scale = 1.03875
==============================
Iteration 2
Current scale = 1.03875
Pressure = -20808.250862
Step reduced to 0.005
New scale = 1.0337500000000002
==============================
Iteration 3
Current scale = 1.0337500000000002
Pressure = 1916.842277
Converged!
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/ee5b944d-fa11-4427-8d04-1d4deb03e680/NbC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ee5b944d-fa11-4427-8d04-1d4deb03e680/NbC/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          = 2873.79 K
Uncertainty = 185.94 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2873.9814243033147 184.93614558654559
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: 1.0337500000000002
==============================
Iteration 1
Current scale = 1.0337500000000002
Pressure = 3535.341762
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0337500000000002
==============================
Iteration 1
Current scale = 1.0337500000000002
Pressure = 10205.578870
New scale = 1.0437500000000002
==============================
Iteration 2
Current scale = 1.0437500000000002
Pressure = -45481.583670
Step reduced to 0.005
New scale = 1.0387500000000003
==============================
Iteration 3
Current scale = 1.0387500000000003
Pressure = -16269.835440
New scale = 1.0337500000000004
==============================
Iteration 4
Current scale = 1.0337500000000004
Pressure = 5205.078448
Step reduced to 0.0025
New scale = 1.0362500000000003
==============================
Iteration 5
Current scale = 1.0362500000000003
Pressure = -10661.264773
Step reduced to 0.00125
New scale = 1.0350000000000004
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = -2540.738560
Converged!
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/ee5b944d-fa11-4427-8d04-1d4deb03e680/NbC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ee5b944d-fa11-4427-8d04-1d4deb03e680/NbC/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          = 2879.26 K
Uncertainty = 115.40 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2879.0467445713662 115.16358332650414
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   2879.0467445713662        115.16358332650414     
 possibilities:
 current fit
           0   2879.0467445713662        115.16358332650414     
 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  -9.993133         0.127596          989.236945   11.719297            -981.860065    -0.00000002   down        5.820e-10           P1 (1)     
1500/1  -9.897348         0.192343          1491.212835  11.958613            -5624.972978   0.00000122    up          1.330e-08           P1 (1)     
2000/1  -9.806343         0.256763          1990.660135  11.989399            27758.489750   -0.00002660   down        1.370e-07           P1 (1)     
2400/1  -9.705204         0.315363          2444.980400  12.294340            10877.399755   -0.00002794   down        6.480e-08           P1 (1)     
2400/2  -9.684043         0.313351          2429.382945  12.443420            -8197.146819   -0.00003658   down        9.740e-07           P1 (1)     
2400/3  -9.705994         0.317853          2464.287145  12.379652            -7348.816371   -0.00003983   down        1.230e-06           P1 (1)     
2400/4  -9.737267         0.310389          2406.417795  12.220169            12388.804117   -0.00003838   down        3.450e-07           P1 (1)     
2800/1  -9.647319         0.373925          2899.000755  12.558261            -12461.385270  -0.00003858   down        1.240e-06           P1 (1)     
2800/2  -9.624657         0.367138          2846.383865  12.651601            -22941.876650  -0.00003731   down        1.100e-06           P1 (1)     
2800/3  -9.565420         0.371242          2878.200060  12.792815            -17865.255150  -0.00003013   down        5.390e-07           P1 (1)     
2800/4  -9.543180         0.367824          2851.706590  12.848934            -17594.786745  -0.00003117   down        3.630e-06           P1 (1)     
3200/1  -9.352622         0.415951          3224.826725  13.196044            -6627.318969   -0.00001411   down        1.220e-05           P1 (1)     
3200/2  -9.336467         0.409773          3176.927790  13.254170            -6309.306142   -0.00000996   down        3.390e-06           P1 (1)     
3200/3  -9.379924         0.417059          3233.418800  13.148254            -9040.288476   -0.00001732   down        9.520e-06           P1 (1)     
3200/4  -9.378970         0.412547          3198.434340  13.203210            -12069.990658  -0.00002126   down        1.130e-05           P1 (1)     
3600/1  -9.136685         0.457102          3543.870125  13.672896            1876.486386    0.00000676    up          1.670e-05           P1 (1)     
500/1   -10.060258        0.064265          498.242026   11.575469            789.959396     -0.00000009   down        1.120e-09           Fm-3m (225)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/ee5b944d-fa11-4427-8d04-1d4deb03e680/NbC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ee5b944d-fa11-4427-8d04-1d4deb03e680/NbC/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          = 2878.76 K
Uncertainty = 114.91 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/ee5b944d-fa11-4427-8d04-1d4deb03e680/NbC/Dir_lammps/cost_table.out
Collected 65 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 17
Total log files (incl. subruns)  = 65
Total wall time                 = 3:17:15
Total seconds                  = 11835
Total GPU hours                = 3.29
====================================
Submitted POSCAR 
Nb1 C1
1.0
   2.7606307999999999   -0.0000000000000000    1.5938507600000000
   0.9202099300000000    2.6027474599999998    1.5938507600000000
  -0.0000000000000000   -0.0000000000000000    3.1877015100000001
Nb C
1 1
direct
  -0.0000000000000000    0.0000000000000000   -0.0000000000000000 Nb
   0.5000000000000000    0.5000000000000000    0.5000000000000000 C

Returned Output Files

No output files have been received yet.