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Job 6a36c35a-ff5a-4046-b9f1-d244ce2fbddf

Job Information

Name
ScN
MLP
MatterSim-v1.0.0-5M
Space group
Fm-3m (225)
Materials Project
mp-aaaaaefx
Status
Completed
Worker
sc036-2293533
Created
20260919 05:41:03
Updated
20261015 15:10:00

Melting Temperature

uMLIP: 3694 +/- 150 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:
   5.5247566600000004        0.0000000000000000       -12.758879439999999     
   11.970305410000002       -5.2087884200000003        4.7845797900000004     
  -4.6039656000000004       -13.021971050000001       -1.5948599300000001     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    13.904    13.904    13.904    88.492    91.508    88.492
In UNIT-cell, number of atoms:    1    1 total:     2
Inverse Matrix is:
   2.6299646163808654E-002   6.1881520385432112E-002  -2.4752608154172843E-002
  -1.0939249778734650E-003  -2.5160202906861086E-002  -6.6729208897595538E-002
  -6.6988708430091942E-002   2.6795483372036775E-002  -1.0718193348814709E-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/6a36c35a-ff5a-4046-b9f1-d244ce2fbddf/ScN/Dir_lammps
['Sc', 'N']
elements: ['Sc', 'N']
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 = 2290.364892
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 = 26667.424400
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -20415.931700
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = 2349.864989
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0050000000000001
==============================
Iteration 1
Current scale = 1.0050000000000001
Pressure = 29886.354200
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -14598.222650
Step reduced to 0.005
New scale = 1.0100000000000002
==============================
Iteration 3
Current scale = 1.0100000000000002
Pressure = 7810.775490
Step reduced to 0.0025
New scale = 1.0125000000000002
==============================
Iteration 4
Current scale = 1.0125000000000002
Pressure = -2400.520144
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0125000000000002
==============================
Iteration 1
Current scale = 1.0125000000000002
Pressure = 46326.751300
New scale = 1.0225000000000002
==============================
Iteration 2
Current scale = 1.0225000000000002
Pressure = -6229.084430
Step reduced to 0.005
New scale = 1.0175000000000003
==============================
Iteration 3
Current scale = 1.0175000000000003
Pressure = 17226.447490
Step reduced to 0.0025
New scale = 1.0200000000000002
==============================
Iteration 4
Current scale = 1.0200000000000002
Pressure = 9312.972570
New scale = 1.0225000000000002
==============================
Iteration 5
Current scale = 1.0225000000000002
Pressure = 8458.116852
New scale = 1.0250000000000001
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/6a36c35a-ff5a-4046-b9f1-d244ce2fbddf/ScN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/6a36c35a-ff5a-4046-b9f1-d244ce2fbddf/ScN/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 = 6631.52 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6632.4024059286721
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: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 96853.617300
New scale = 1.0350000000000001
==============================
Iteration 2
Current scale = 1.0350000000000001
Pressure = 66923.702000
New scale = 1.0450000000000002
==============================
Iteration 3
Current scale = 1.0450000000000002
Pressure = 41121.225300
New scale = 1.0550000000000002
==============================
Iteration 4
Current scale = 1.0550000000000002
Pressure = 16450.607920
New scale = 1.0650000000000002
==============================
Iteration 5
Current scale = 1.0650000000000002
Pressure = -6221.699465
Step reduced to 0.005
New scale = 1.0600000000000003
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/6a36c35a-ff5a-4046-b9f1-d244ce2fbddf/ScN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/6a36c35a-ff5a-4046-b9f1-d244ce2fbddf/ScN/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 = 9755.48 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9708.7500773031643
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: 1.0600000000000003
==============================
Iteration 1
Current scale = 1.0600000000000003
Pressure = 42476.402900
New scale = 1.0700000000000003
==============================
Iteration 2
Current scale = 1.0700000000000003
Pressure = 25385.996200
New scale = 1.0800000000000003
==============================
Iteration 3
Current scale = 1.0800000000000003
Pressure = 6033.930930
New scale = 1.0900000000000003
==============================
Iteration 4
Current scale = 1.0900000000000003
Pressure = -7057.541936
Step reduced to 0.005
New scale = 1.0850000000000004
==============================
Iteration 5
Current scale = 1.0850000000000004
Pressure = 10113.400820
Step reduced to 0.0025
New scale = 1.0875000000000004
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/6a36c35a-ff5a-4046-b9f1-d244ce2fbddf/ScN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/6a36c35a-ff5a-4046-b9f1-d244ce2fbddf/ScN/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 = 14289.01 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14249.506570770243
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: 1.0600000000000003
==============================
Iteration 1
Current scale = 1.0600000000000003
Pressure = 28891.542500
New scale = 1.0700000000000003
==============================
Iteration 2
Current scale = 1.0700000000000003
Pressure = 12489.392746
New scale = 1.0800000000000003
==============================
Iteration 3
Current scale = 1.0800000000000003
Pressure = -4346.848020
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/6a36c35a-ff5a-4046-b9f1-d244ce2fbddf/ScN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/6a36c35a-ff5a-4046-b9f1-d244ce2fbddf/ScN/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
    3200 |        1 |        0 |        1
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3278.76 K
Uncertainty = 13783.49 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3278.7642790000000 13753.861505313645
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 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
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.0800000000000003
==============================
Iteration 1
Current scale = 1.0800000000000003
Pressure = -10837.502940
Step reduced to 0.005
New scale = 1.0750000000000004
==============================
Iteration 2
Current scale = 1.0750000000000004
Pressure = -9977.894597
New scale = 1.0700000000000005
==============================
Iteration 3
Current scale = 1.0700000000000005
Pressure = 1040.508465
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0700000000000005
==============================
Iteration 1
Current scale = 1.0700000000000005
Pressure = 6865.970982
New scale = 1.0800000000000005
==============================
Iteration 2
Current scale = 1.0800000000000005

=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 0
MT_LMP = 3694.84607891182
STD_LMP = 150.13712913880275
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 = 3694.84607891182
STD_LMP = 150.13712913880275
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 = -12322.635157
Step reduced to 0.005
New scale = 1.0750000000000006
==============================
Iteration 3
Current scale = 1.0750000000000006
Pressure = -10971.802510
New scale = 1.0700000000000007
==============================
Iteration 4
Current scale = 1.0700000000000007
Pressure = -1875.815786
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0700000000000007
==============================
Iteration 1
Current scale = 1.0700000000000007
Pressure = 5296.079407
New scale = 1.0800000000000007
==============================
Iteration 2
Current scale = 1.0800000000000007
Pressure = -6261.812840
Step reduced to 0.005
New scale = 1.0750000000000008
==============================
Iteration 3
Current scale = 1.0750000000000008
Pressure = 769.605930
Converged!
Now running full trajectory...
Completed!
==============================
3600, 3600, 4
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1100 ...
Using scale from current temperature folder: 1.0875000000000004
==============================
Iteration 1
Current scale = 1.0875000000000004
Pressure = -5574.557607
Step reduced to 0.005
New scale = 1.0825000000000005
==============================
Iteration 2
Current scale = 1.0825000000000005
Pressure = -865.227140
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0825000000000005
==============================
Iteration 1
Current scale = 1.0825000000000005
Pressure = 4527.464753
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0825000000000005
==============================
Iteration 1
Current scale = 1.0825000000000005
Pressure = 4454.480202
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/6a36c35a-ff5a-4046-b9f1-d244ce2fbddf/ScN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/6a36c35a-ff5a-4046-b9f1-d244ce2fbddf/ScN/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 12
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
    3200 |        4 |        0 |        4
    3600 |        3 |        1 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
===================================    = 3621.46 K
Uncertainty = 8985.74 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3621.4631925489730 8991.8808535687767
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
=== 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: 1 MD duplicate(s) at 4000.0000000000000 K
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 1
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1000 ...
Using closest available scale or default: 1.0825000000000005
==============================
Iteration 1
Current scale = 1.0825000000000005
Pressure = 20130.873700
New scale = 1.0925000000000005
==============================
Iteration 2
Current scale = 1.0925000000000005
Pressure = 2704.671795
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/6a36c35a-ff5a-4046-b9f1-d244ce2fbddf/ScN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/6a36c35a-ff5a-4046-b9f1-d244ce2fbddf/ScN/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 12
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 |        4 |        0 |        4
    3600 |        3 |        1 |        4
    4000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3615.33 K
Uncertainty = 11037.11 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3615.3291275708302 11022.512582114843
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 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 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 4
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1100 ...
Using scale from current temperature folder: 1.0925000000000005
==============================
Iteration 1
Current scale = 1.0925000000000005
Pressure = -1361.598926
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1200 ...
Using scale from current temperature folder: 1.0925000000000005
==============================
Iteration 1
Current scale = 1.0925000000000005
Pressure = -2227.632652
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1300 ...
Using scale from current temperature folder: 1.0925000000000005
==============================
Iteration 1
Current scale = 1.0925000000000005
Pressure = 5659.892570
New scale = 1.1025000000000005
==============================
Iteration 2
Current scale = 1.1025000000000005
Pressure = -4279.974152
Converged!
Now running full trajectory...
Completed!
==============================
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 4
Adaptive temp step = 100
4000
Wrote /data/qhong7/qhong7/sluschi_auto/6a36c35a-ff5a-4046-b9f1-d244ce2fbddf/ScN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/6a36c35a-ff5a-4046-b9f1-d244ce2fbddf/ScN/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 5
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
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3694.30 K
Uncertainty = 149.26 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3694.0929225869731 149.51257319099088
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
 current fit
           1   3694.0929225869731        149.51257319099088     
 possibilities:
 current fit
           0   3694.0929225869731        149.51257319099088     
 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  -9.106567         0.128848          998.943362   11.917418            1345.404206    -0.00000027   down        5.950e-09           P-1 (2)
1500/1  -9.036174         0.191185          1482.236855  12.123981            1670.399910    -0.00000009   down        3.140e-08           P1 (1) 
2000/1  -8.932184         0.257573          1996.940810  12.373324            8910.041620    -0.00000062   down        2.270e-08           P1 (1) 
2800/1  -8.816424         0.365699          2835.231665  12.767580            5222.303014    -0.00002826   down        3.290e-07           P1 (1) 
3200/1  -8.654779         0.415107          3218.285170  13.593918            -26537.321750  -0.00003429   down        1.370e-06           P1 (1) 
3200/2  -8.702781         0.417659          3238.070855  13.372329            -18956.770925  -0.00003190   down        2.320e-07           P1 (1) 
3200/3  -8.719162         0.419446          3251.927395  13.177878            -4458.868900   -0.00002599   down        1.220e-07           P1 (1) 
3200/4  -8.729575         0.415942          3224.759290  13.204966            -12257.327189  -0.00003211   down        2.980e-07           P1 (1) 
3600/1  -8.415326         0.475812          3688.925065  14.823110            -37845.866850  -0.00002203   down        8.730e-06           P1 (1) 
3600/2  -8.508264         0.463840          3596.102670  14.398806            -45957.844050  -0.00002953   down        8.430e-07           P1 (1) 
3600/3  -8.502086         0.468455          3631.883405  14.378156            -41349.583600  -0.00003043   down        7.990e-07           P1 (1) 
3600/4  -8.525008         0.474780          3680.921010  14.312185            -43283.730250  -0.00003083   down        2.760e-06           P1 (1) 
4000/1  -7.998037         0.511830          3968.168715  16.320650            15670.334680   0.00001147    up          1.020e-04           P1 (1) 
4000/2  -8.030623         0.513657          3982.333455  15.861356            24785.445300   0.00002632    up          1.110e-04           P1 (1) 
4000/3  -8.039320         0.514775          3991.001375  15.716745            31280.732250   0.00003075    up          8.980e-05           P1 (1) 
4000/4  -8.011242         0.513071          3977.791730  16.284127            18073.329385   0.00001536    up          1.410e-04           P1 (1) 
500/1   -9.172102         0.064350          498.899657   11.738322            -1061.723292   0.00000012    up          1.380e-09           Cm (8) 
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/6a36c35a-ff5a-4046-b9f1-d244ce2fbddf/ScN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/6a36c35a-ff5a-4046-b9f1-d244ce2fbddf/ScN/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 5
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
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3694.85 K
Uncertainty = 150.14 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/6a36c35a-ff5a-4046-b9f1-d244ce2fbddf/ScN/Dir_lammps/cost_table.out
Collected 63 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 17
Total log files (incl. subruns)  = 63
Total wall time                 = 3:07:00
Total seconds                  = 11220
Total GPU hours                = 3.12
====================================
Submitted POSCAR 
Sc1 N1
1.0
   2.7623783300000002    0.0000000000000000    1.5948599299999999
   0.9207931200000000    2.6043942100000002    1.5948599299999999
   0.0000000000000000    0.0000000000000000    3.1897198599999999
Sc N
1 1
direct
   0.0000000000000000    0.0000000000000000   -0.0000000000000000 Sc
   0.5000000000000000    0.5000000000000000    0.5000000000000000 N

Returned Output Files

No output files have been received yet.