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Job 6568caff-6378-40cd-a752-f3c675563cd3

Job Information

Name
TaC
MLP
MatterSim-v1.0.0-5M
Space group
Fm-3m (225)
Materials Project
mp-aaaaabpu
Status
Completed
Worker
sc036-2293533
Created
20260918 21:58:05
Updated
20261015 15:09:56

Melting Temperature

uMLIP: 3399 +/- 108 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:
   5.4719106000000002        0.0000000000000000       -12.636832320000000     
   11.855806300000001       -5.1589652399999997        4.7388121199999995     
  -4.5599255000000003       -12.897413100000000       -1.5796040399999995     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    13.771    13.771    13.771    88.492    91.508    88.492
In UNIT-cell, number of atoms:    1    1 total:     2
Inverse Matrix is:
   2.6553640203687768E-002   6.2479153420441816E-002  -2.4991661368176720E-002
  -1.1044861581594421E-003  -2.5403181637667138E-002  -6.7373655647725891E-002
  -6.7635688522046850E-002   2.7054275408818738E-002  -1.0821710163527495E-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/6568caff-6378-40cd-a752-f3c675563cd3/TaC/Dir_lammps
['Ta', 'C']
elements: ['Ta', '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 = -13234.714300
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 23566.929400
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = 4982.115741
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.9974999999999999
==============================
Iteration 1
Current scale = 0.9974999999999999
Pressure = 31246.353300
New scale = 1.0074999999999998
==============================
Iteration 2
Current scale = 1.0074999999999998
Pressure = -44910.894400
Step reduced to 0.005
New scale = 1.0025
==============================
Iteration 3
Current scale = 1.0025
Pressure = -7869.162490
New scale = 0.9974999999999999
==============================
Iteration 4
Current scale = 0.9974999999999999
Pressure = 31246.237000
Step reduced to 0.0025
New scale = 0.9999999999999999
==============================
Iteration 5
Current scale = 0.9999999999999999
Pressure = 11362.389052
New scale = 1.0025
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0025
==============================
Iteration 1
Current scale = 1.0025
Pressure = 30128.705300
New scale = 1.0125
==============================
Iteration 2
Current scale = 1.0125
Pressure = -43854.849800
Step reduced to 0.005
New scale = 1.0075
==============================
Iteration 3
Current scale = 1.0075
Pressure = -10190.110610
New scale = 1.0025000000000002
==============================
Iteration 4
Current scale = 1.0025000000000002
Pressure = 30033.668600
Step reduced to 0.0025
New scale = 1.0050000000000001
==============================
Iteration 5
Current scale = 1.0050000000000001
Pressure = 10485.648536
New scale = 1.0075
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0075
==============================
Iteration 1
Current scale = 1.0075
Pressure = 70874.451300
New scale = 1.0175
==============================
Iteration 2
Current scale = 1.0175
Pressure = 5967.584370
New scale = 1.0275
==============================
Iteration 3
Current scale = 1.0275
Pressure = -40195.101470
Step reduced to 0.005
New scale = 1.0225000000000002
==============================
Iteration 4
Current scale = 1.0225000000000002
Pressure = -23142.922710
New scale = 1.0175000000000003
==============================
Iteration 5
Current scale = 1.0175000000000003
Pressure = 34175.574300
Step reduced to 0.0025
New scale = 1.0200000000000002
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/6568caff-6378-40cd-a752-f3c675563cd3/TaC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/6568caff-6378-40cd-a752-f3c675563cd3/TaC/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 = 6609.66 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6632.7382570756763
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: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 92418.830300
New scale = 1.0300000000000002
==============================
Iteration 2
Current scale = 1.0300000000000002
Pressure = 32635.918600
New scale = 1.0400000000000003
==============================
Iteration 3
Current scale = 1.0400000000000003
Pressure = -11533.898072
Step reduced to 0.005
New scale = 1.0350000000000004
==============================
Iteration 4
Current scale = 1.0350000000000004
Pressure = 17889.571570
Step reduced to 0.0025
New scale = 1.0375000000000003
==============================
Iteration 5
Current scale = 1.0375000000000003
Pressure = 1261.809970
Converged!
Now running full trajectory...
Completed!
==============================

=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 0
MT_LMP = 3399.4070576152994
STD_LMP = 107.6849680472136
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 = 3399.4070576152994
STD_LMP = 107.6849680472136
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 ===
Wrote /data/qhong7/qhong7/sluschi_auto/6568caff-6378-40cd-a752-f3c675563cd3/TaC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/6568caff-6378-40cd-a752-f3c675563cd3/TaC/Dir_lammps/summary.out
Collected 5 folhase_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 = 9703.47 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9734.5177039529754
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: 1.0375000000000003
==============================
Iteration 1
Current scale = 1.0375000000000003
Pressure = 48754.676900
New scale = 1.0475000000000003
==============================
Iteration 2
Current scale = 1.0475000000000003
Pressure = -3029.190320
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/6568caff-6378-40cd-a752-f3c675563cd3/TaC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/6568caff-6378-40cd-a752-f3c675563cd3/TaC/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 = 14282.87 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14274.391314241740
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: 1.0375000000000003
==============================
Iteration 1
Current scale = 1.0375000000000003
Pressure = 28386.500990
New scale = 1.0475000000000003
==============================
Iteration 2
Current scale = 1.0475000000000003
Pressure = -19792.508870
Step reduced to 0.005
New scale = 1.0425000000000004
==============================
Iteration 3
Current scale = 1.0425000000000004
Pressure = -3226.915133
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/6568caff-6378-40cd-a752-f3c675563cd3/TaC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/6568caff-6378-40cd-a752-f3c675563cd3/TaC/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
Unc278.76 K
Uncertainty = 13774.50 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3278.7642790000000 13764.606563930784
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: 1.0425000000000004
==============================
Iteration 1
Current scale = 1.04250Pressure = -1042.079360
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0425000000000004
==============================
Iteration 1
Current scale = 1.0425000000000004
Pressure = 210.693220
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0425000000000004
==============================
Iteration 1
Current scale = 1.0425000000000004
Pressure = 5379.584006
New scale = 1.0525000000000004
==============================
Iteration 2
Current scale = 1.0525000000000004
Pressure = -37645.254200
Step reduced to 0.005
New scale = 1.0475000000000005
==============================
Iteration 3
Current scale = 1.0475000000000005
Pressure = -16369.113300
New scale = 1.0425000000000006
==============================
Iteration 4
Current scale = 1.0425000000000006
Pressure = 3443.586840
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: 1.0475000000000003
==============================
Iteration 1
Current scale = 1.0475000000000003
Pressure = -7139.131380
Step reduced to 0.005
New scale = 1.0425000000000004
==============================
Iteration 2
Current scale = 1.0425000000000004
Pressure = 15656.667210
Step reduced to 0.0025
New scale = 1.0450000000000004
==============================
Iteration 3
Current scale = 1.0450000000000004
Pressure = 4208.185640
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = 11707.306100
New scale = 1.0550000000000004
==============================
Iteration 2
Current scale = 1.0550000000000004
Pressure = -27503.428100
Step reduced to 0.005
New scale = 1.0500000000000005
==============================
Iteration 3
Current scale = 1.0500000000000005
Pressure = -9705.053450
New scale = 1.0450000000000006
==============================
Iteration 4
Current scale = 1.0450000000000006
Pressure = 11192.299700
Step reduced to 0.0025
New scale = 1.0475000000000005
==============================
Iteration 5
Current scale = 1.0475000000000005
Pressure = 1387.146950
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0475000000000005
==============================
Iteration 1
Current scale = 1.0475000000000005
Pressure = 11319.239200
New scale = 1.0575000000000006
==============================
Iteration 2
Current scale = 1.0575000000000006
Pressure = -30245.940490
Step reduced to 0.005
New scale = 1.0525000000000007
==============================
Iteration 3
Current scale = 1.0525000000000007
Pressure = -15360.527909
New scale = 1.0475000000000008
==============================
Iteration 4
Current scale = 1.0475000000000008
Pressure = 2645.610930
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/6568caff-6378-40cd-a752-f3c675563cd3/TaC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/6568caff-6378-40cd-a752-f3c675563cd3/TaC/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          = 3398.91 K
Uncertainty = 107.37 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3398.6367372344748 107.66302170836725
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   3398.6367372344748        107.66302170836725     
 possibilities:
 current fit
           0   3398.6367372344748        107.66302170836725     
 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  -10.988340        0.129428          1003.440843  11.515512            -231.724033    -0.00000015   down        1.390e-08           P1 (1)
1500/1  -10.916562        0.192302          1490.898265  11.684107            -8557.610915   0.00000120    up          3.250e-09           P1 (1)
2000/1  -10.803305        0.259277          2010.149300  11.774097            21080.560835   -0.00000434   down        5.240e-08           P1 (1)
2800/1  -10.666830        0.366832          2844.009255  12.079689            14117.488006   -0.00003623   down        2.210e-07           P1 (1)
3200/1  -10.583355        0.420428          3259.534440  12.434353            -20023.552140  -0.00004966   down        1.100e-07           P1 (1)
3200/2  -10.521973        0.423861          3286.154740  12.623671            -34744.466150  -0.00004537   down        1.630e-06           P1 (1)
3200/3  -10.554885        0.418250          3242.649100  12.555878            -34611.087750  -0.00005225   down        1.320e-07           P1 (1)
3200/4  -10.512440        0.419783          3254.534805  12.627225            -30833.567950  -0.00004320   down        5.230e-07           P1 (1)
3600/1  -10.270464        0.471807          3657.873345  13.163722            -23055.927460  -0.00002590   down        7.540e-06           P1 (1)
3600/2  -10.252919        0.463925          3596.769080  13.151896            -20451.595645  -0.00001129   down        1.130e-05           P1 (1)
3600/3  -10.215676        0.464981          3604.954205  13.295446            -26296.620560  -0.00001930   down        9.550e-06           P1 (1)
3600/4  -10.183408        0.464476          3601.039240  13.205548            -6692.231644   -0.00000807   down        1.210e-05           P1 (1)
500/1   -11.053846        0.064580          500.683586   11.379794            1727.837551    0.00000001    up          1.510e-09           P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/6568caff-6378-40cd-a752-f3c675563cd3/TaC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/6568caff-6378-40cd-a752-f3c675563cd3/TaC/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          = 3399.41 K
Uncertainty = 107.68 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/6568caff-6378-40cd-a752-f3c675563cd3/TaC/Dir_lammps/cost_table.out
Collected 59 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 13
Total log files (incl. subruns)  = 59
Total wall time                 = 2:53:44
Total seconds                  = 10424
Total GPU hours                = 2.90
====================================
Submitted POSCAR 
Ta1 C1
1.0
   2.7359553000000001   -0.0000000000000000    1.5796040400000000
   0.9119851000000000    2.5794826199999998    1.5796040400000000
   0.0000000000000000    0.0000000000000000    3.1592080800000000
Ta C
1 1
direct
  -0.0000000000000000    0.0000000000000000    0.0000000000000000 Ta
   0.5000000000000000    0.5000000000000000    0.5000000000000000 C

Returned Output Files

No output files have been received yet.