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Job 30d0ac4c-05e1-4571-83f9-5ae966f07903

Job Information

Name
Hf2CN
MLP
MatterSim-v1.0.0-5M
Space group
R-3m (166)
Materials Project
mp-aaacrqle
Status
Completed
Worker
sc036-1864407
Created
20260919 19:34:04
Updated
20261015 15:09:19

Melting Temperature

uMLIP: 3399 +/- 108 K
PBE-corrected MT: 3146 ± 103 K
R2SCAN-corrected MT: 3477 ± 114 K
Reported uncertainties are propagated standard errors from the solid/liquid enthalpy sampling and the uncorrected melting-temperature uncertainty.
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)
0.233363 ± 0.012 eV/atom
22.5161 ± 1.16 kJ/mol of atoms
6.86645e-05 ± 4.15e-06 eV/(atom K)
6.62511 ± 0.401 J/(mol of atoms K)
PBE
0.21599 ± 0.0117 eV/atom
20.8398 ± 1.12 kJ/mol of atoms
Inherited from matched uMLIP estimate
6.62511 ± 0.401 J/(mol of atoms K)
uMLIP (R2SCAN sample set)
0.233363 ± 0.012 eV/atom
22.5161 ± 1.16 kJ/mol of atoms
6.86645e-05 ± 4.15e-06 eV/(atom K)
6.62511 ± 0.401 J/(mol of atoms K)
R2SCAN
0.238735 ± 0.0134 eV/atom
23.0344 ± 1.29 kJ/mol of atoms
Inherited from matched uMLIP estimate
6.62511 ± 0.401 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:
  -2.4397014499999976        4.8530344200000002        13.795428599999999     
  -9.7533533400000003        9.7060688400000004       -5.5187042599999998     
  -10.729233920000000       -9.7060688400000004       -5.3282000000000004E-004
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    14.826    14.825    14.468    87.210    95.601    91.364
In UNIT-cell, number of atoms:    2    1    1 total:     4
Inverse Matrix is:
  -1.6949178090663122E-002  -4.2363945842292451E-002  -5.0838534887624007E-002
   1.8732422447786990E-002   4.6831056119467473E-002  -4.6831056119467467E-002
   6.2900544802704433E-002  -2.3966497668067344E-002   7.4837747332848733E-003
In SUPER-cell, number of atoms:  132   66   66 total:  264
POSCAR_STRCT atoms = 264
Accepted radius = 14 with 264 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/30d0ac4c-05e1-4571-83f9-5ae966f07903/Hf2CN/Dir_lammps
['Hf', 'C', 'N']
elements: ['Hf', 'C', 'N']
counts: [132, 66, 66]
solid atom IDs: 1:264
liquid atom IDs: 265:528
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 = -4612.305660
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 = 17707.346200
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -41271.366700
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -13015.815540
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 17707.122100
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = 2045.260742
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 = 30477.111000
New scale = 1.0125000000000002
==============================
Iteration 2
Current scale = 1.0125000000000002
Pressure = -27020.070300
Step reduced to 0.005
New scale = 1.0075000000000003
==============================
Iteration 3
Current scale = 1.0075000000000003
Pressure = 162.686312
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 = 52779.078100
New scale = 1.0175000000000003
==============================
Iteration 2
Current scale = 1.0175000000000003
Pressure = -10792.246020
Step reduced to 0.005
New scale = 1.0125000000000004
==============================
Iteration 3
Current scale = 1.0125000000000004
Pressure = 14812.320443
Step reduced to 0.0025
New scale = 1.0150000000000003
==============================
Iteration 4
Current scale = 1.0150000000000003
Pressure = 1112.677299
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/30d0ac4c-05e1-4571-83f9-5ae966f07903/Hf2CN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/30d0ac4c-05e1-4571-83f9-5ae966f07903/Hf2CN/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 = 6616.32 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6620.5946324573779
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: 1.0150000000000003
==============================
Iteration 1
Current scale = 1.0150000000000003
Pressure = 135618.547000
New scale = 1.0250000000000004
==============================
Iteration 2
Current scale = 1.0250000000000004
Pressure = 88647.467300
New scale = 1.0350000000000004
==============================
Iteration 3
Current scale = 1.0350000000000004
Pressure = 43998.999200
New scale = 1.0450000000000004
==============================
Iteration 4
Current scale = 1.0450000000000004
Pressure = 6973.969880
New scale = 1.0550000000000004
==============================
Iteration 5
Current scale = 1.0550000000000004
Pressure = -21534.394410
Step reduced to 0.005
New scale = 1.0500000000000005
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/30d0ac4c-05e1-4571-83f9-5ae966f07903/Hf2CN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/30d0ac4c-05e1-4571-83f9-5ae966f07903/Hf2CN/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 = 9745.96 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9734.5149699370704
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: 1.0500000000000005
==============================
Iteration 1
Current scale = 1.0500000000000005
Pressure = 33641.577700
New scale = 1.0600000000000005
==============================
Iteration 2
Current scale = 1.0600000000000005

=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 3398.592890652293
STD_LMP = 107.68257874228482
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -10.25127296
  PBE_energy_eV_per_atom = -11.66628654
  N_solid_PBE = 4
  SEM_lammps_solid_PBE = 5.96782415e-03 eV/atom
  SEM_PBE_solid = 4.53906835e-03 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -10.01791037
  PBE_energy_eV_per_atom = -11.45029685
  N_liquid_PBE = 4
  SEM_lammps_liquid_PBE = 1.04382165e-02 eV/atom
  SEM_PBE_liquid = 1.07302675e-02 eV/atom
DH_LMP_raw_PBE = 0.23336259 eV/atom
DH_LMP_PBE = 0.23336259 eV/atom
DH_PBE = 0.21598969 eV/atom
STD_DH_LMP_PBE = 1.20237802e-02 eV/atom
STD_DH_PBE = 1.16508275e-02 eV/atom
COV_DH_PBE_LMP = 1.38709315e-04 (eV/atom)^2
DH_raw_PBE = 0.21598969 eV/atom
MT_PBE = 3145.58129122 K
STD_PBE = 102.62576196 K

=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 3398.592890652293
STD_LMP = 107.68257874228482
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -10.25127296
  R2SCAN_energy_eV_per_atom = -29.80433334
  N_solid_R2SCAN = 4
  SEM_lammps_solid_R2SCAN = 5.96782415e-03 eV/atom
  SEM_R2SCAN_solid = 6.04234771e-03 eV/atom
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -10.01791037
  R2SCAN_energy_eV_per_atom = -29.56559830
  N_liquid_R2SCAN = 4
  SEM_lammps_liquid_R2SCAN = 1.04382165e-02 eV/atom
  SEM_R2SCAN_liquid = 1.19789793e-02 eV/atom
DH_LMP_raw_R2SCAN = 0.23336259 eV/atom
DH_LMP_R2SCAN = 0.23336259 eV/atom
DH_R2SCAN = 0.23873504 eV/atom
STD_DH_LMP_R2SCAN = 1.20237802e-02 eV/atom
STD_DH_R2SCAN = 1.34166282e-02 eV/atom
COV_DH_R2SCAN_LMP = 1.59833545e-04 (eV/atom)^2
DH_raw_R2SCAN = 0.23873504 eV/atom
MT_R2SCAN = 3476.83491692 K
STD_R2SCAN = 114.21126456 K
=== DFT corrections end ===
Pressure = -433.001559
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/30d0ac4c-05e1-4571-83f9-5ae966f07903/Hf2CN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/30d0ac4c-05e1-4571-83f9-5ae966f07903/Hf2CN/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 = 14286.24 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14306.393182497945
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: 1.0500000000000005
==============================
Iteration 1
Current scale = 1.0500000000000005
Pressure = 4628.984438
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/30d0ac4c-05e1-4571-83f9-5ae966f07903/Hf2CN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/30d0ac4c-05e1-4571-83f9-5ae966f07903/Hf2CN/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 = 13796.05 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3278.7642790000000 13756.376134337490
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: 1.0500000000000005
==============================
Iteration 1
Current scale = 1.0500000000000005
Pressure = 11693.749580
New scale = 1.0600000000000005
==============================
Iteration 2
Current scale = 1.0600000000000005
Pressure = -18183.149124
Step reduced to 0.005
New scale = 1.0550000000000006
==============================
Iteration 3
Current scale = 1.0550000000000006
Pressure = -4766.618570
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0550000000000006
==============================
Iteration 1
Current scale = 1.0550000000000006
Pressure = -3283.183580
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0550000000000006
==============================
Iteration 1
Current scale = 1.0550000000000006
Pressure = -1251.725139
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: 1.0600000000000005
==============================
Iteration 1
Current scale = 1.0600000000000005
Pressure = 1422.315240
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0600000000000005
==============================
Iteration 1
Current scale = 1.0600000000000005
Pressure = -3640.349160
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0600000000000005
==============================
Iteration 1
Current scale = 1.0600000000000005
Pressure = -2080.170837
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/30d0ac4c-05e1-4571-83f9-5ae966f07903/Hf2CN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/30d0ac4c-05e1-4571-83f9-5ae966f07903/Hf2CN/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 4
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2800 |        1 |        0 |        1
    3200 |        4 |        0 |        4
    3600 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3398.74 K
Uncertainty = 107.83 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3398.9346241386020 107.99835742374064
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 0 4 4
 current fit
           1   3398.9346241386020        107.99835742374064     
 possibilities:
 current fit
           0   3398.9346241386020        107.99835742374064     
 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  -10.663356        0.129515          1003.871097  12.439585            -258.067694    -0.00000020   down        2.940e-09           P1 (1)
1500/1  -10.595366        0.192599          1492.841030  12.591160            32.928656      0.00000051    up          5.200e-09           P1 (1)
2000/1  -10.501249        0.257298          1994.323955  12.780746            3438.328764    -0.00000040   down        1.060e-08           P1 (1)
2800/1  -10.304534        0.361242          2799.995980  13.084723            25011.139100   -0.00002836   down        1.930e-08           P1 (1)
3200/1  -10.254158        0.419013          3247.775625  13.392952            -1048.833610   -0.00003819   down        3.910e-07           P1 (1)
3200/2  -10.232127        0.419082          3248.309890  13.636011            -27036.724700  -0.00005205   down        3.330e-07           P1 (1)
3200/3  -10.185701        0.421935          3270.421660  13.770096            -34098.800650  -0.00004635   down        3.270e-07           P1 (1)
3200/4  -10.209172        0.417792          3238.316365  13.725100            -34693.642450  -0.00005190   down        1.190e-06           P1 (1)
3600/1  -10.009750        0.473881          3673.055810  14.349960            -37944.140150  -0.00003666   down        6.180e-06           P1 (1)
3600/2  -9.954655         0.468956          3634.888430  14.470116            -30645.124400  -0.00002475   down        5.450e-06           P1 (1)
3600/3  -9.941204         0.466862          3618.655065  14.505363            -28053.050150  -0.00002517   down        5.140e-06           P1 (1)
3600/4  -9.985723         0.471413          3653.930885  14.387651            -35920.000050  -0.00003006   down        3.670e-06           P1 (1)
500/1   -10.727279        0.064438          499.461596   12.283183            1687.695696    -0.00000002   down        2.300e-09           P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/30d0ac4c-05e1-4571-83f9-5ae966f07903/Hf2CN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/30d0ac4c-05e1-4571-83f9-5ae966f07903/Hf2CN/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 4
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2800 |        1 |        0 |        1
    3200 |        4 |        0 |        4
    3600 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3398.59 K
Uncertainty = 107.68 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/30d0ac4c-05e1-4571-83f9-5ae966f07903/Hf2CN/Dir_lammps/cost_table.out
Collected 42 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 13
Total log files (incl. subruns)  = 42
Total wall time                 = 2:25:08
Total seconds                  = 8708
Total GPU hours                = 2.42
====================================
Submitted POSCAR 
Hf2 C1 N1
1.0
   5.3646169600000002   -1.6176781400000000    0.0002664100000000
   5.3646169600000002    1.6176781400000000    0.0002664100000000
   4.8766766700000002    0.0000000000000000    2.7593521299999999
Hf C N
2 1 1
direct
   0.7486446800000000    0.7486446800000000    0.7486446800000000 Hf
   0.2513553200000000    0.2513553200000000    0.2513553200000000 Hf
   0.0000000000000000    0.0000000000000000   -0.0000000000000000 C
   0.5000000000000000    0.5000000000000000    0.5000000000000000 N

Returned Output Files

No output files have been received yet.