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Job cf30e909-2efb-422f-bd5f-73e80222bc49

Job Information

Name
TiC
MLP
MatterSim-v1.0.0-5M
Space group
Fm-3m (225)
Materials Project
mp-aaaaaayh
Status
Completed
Worker
sc046-949877
Created
20260810 12:02:44
Updated
20260919 20:51:42

Melting Temperature

uMLIP: 2998 +/- 107 K
PBE-corrected MT: 2700 K
R2SCAN-corrected MT: 3047 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
SLUSCHI Output
Download SLUSCHI.out 
=======================================================================================================
Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces (SLUSCHI)
Developed and maintained by Qi-Jun Hong, with early research support from Axel van de Walle (2014-2020)
=======================================================================================================
Generating solid with radius = 11
*** Generate a supercell from the current unitcell ***
The supercell is:
   5.3049061799999997        7.5022719300000000        6.1255766800000000     
   2.6524500299999998       -7.5022719300000000        7.6569739100000005     
   9.7256569099999997       -2.5007573100000000       -4.5941855700000005     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.043    11.043    11.043    85.588    87.796    87.796
In UNIT-cell, number of atoms:    1    1 total:     2
Inverse Matrix is:
   3.9985880419748050E-002   1.4280680546726396E-002   7.7115599619064959E-002
   6.4626883464132576E-002  -6.2607292512894472E-002  -1.8176339162983182E-002
   4.9469661052744252E-002   6.4310559368567527E-002  -4.4522694947469826E-002
In SUPER-cell, number of atoms:   66   66 total:  132
POSCAR_STRCT atoms = 132
Accepted radius = 11 with 132 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/cf30e909-2efb-422f-bd5f-73e80222bc49/TiC/Dir_lammps
['Ti', 'C']
elements: ['Ti', 'C']
counts: [66, 66]
solid atom IDs: 1:132
liquid atom IDs: 133:264
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 = -1518.200209
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 = 26715.881100
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -34421.490500
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -5301.472730
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 26699.801600
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = 10711.131807
New scale = 1.0050000000000001
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 = 69255.815800
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = 34696.300770
New scale = 1.0250000000000001
==============================
Iteration 3
Current scale = 1.0250000000000001
Pressure = -11903.150458
Step reduced to 0.005
New scale = 1.0200000000000002
==============================
Iteration 4
Current scale = 1.0200000000000002
Pressure = 9546.572790
Step reduced to 0.0025
New scale = 1.0225000000000002
==============================
Iteration 5
Current scale = 1.0225000000000002
Pressure = -18320.759770
Step reduced to 0.00125
New scale = 1.0212500000000002
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0212500000000002
==============================
Iteration 1
Current scale = 1.0212500000000002
Pressure = 58512.453600
New scale = 1.0312500000000002
==============================
Iteration 2
Current scale = 1.0312500000000002
Pressure = 27394.831700
New scale = 1.0412500000000002
==============================
Iteration 3
Current scale = 1.0412500000000002
Pressure = -25284.877440
Step reduced to 0.005
New scale = 1.0362500000000003
==============================
Iteration 4
Current scale = 1.0362500000000003
Pressure = -5974.993780
New scale = 1.0312500000000004
==============================
Iteration 5
Current scale = 1.0312500000000004
Pressure = 21093.335800
Step reduced to 0.0025
New scale = 1.0337500000000004
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/cf30e909-2efb-422f-bd5f-73e80222bc49/TiC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/cf30e909-2efb-422f-bd5f-73e80222bc49/TiC/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 = 6620.91 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6634.2351865081328
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: 1.0337500000000004
==============================
Iteration 1
Current scale = 1.0337500000000004
Pressure = 59978.313030
New scale = 1.0437500000000004
==============================
Iteration 2
Current scale = 1.0437500000000004
Pressure = 16099.764870
New scale = 1.0537500000000004
==============================
Iteration 3
Current scale = 1.0537500000000004
Pressure = -11831.152000
Step reduced to 0.005
New scale = 1.0487500000000005
==============================
Iteration 4
Current scale = 1.0487500000000005
Pressure = -3936.555800
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/cf30e909-2efb-422f-bd5f-73e80222bc49/TiC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/cf30e909-2efb-422f-bd5f-73e80222bc49/TiC/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 = 9748.44 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9720.3123123825026
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: 1.0487500000000005
==============================
Iteration 1
Current scale = 1.0487500000000005
Pressure = 37471.072400
New scale = 1.0587500000000005
==============================
Iteration 2
Current scale = 1.0587500000000005
Pressure = -90.521160
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/cf30e909-2efb-422f-bd5f-73e80222bc49/TiC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/cf30e909-2efb-422f-bd5f-73e80222bc49/TiC/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 = 14284.50 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14295.662891369984
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: 1.0487500000000005
==============================
Iteration 1
Current scale = 1.0487500000000005
Pressure = 11843.879820
New scale = 1.0587500000000005
==============================
Iteration 2
Current scale = 1.0587500000000005
Pressure = -10092.151250
Step reduced to 0.005
New scale = 1.0537500000000006
==============================
Iteration 3
Current scale = 1.0537500000000006
Pressure = 9161.654730
Step reduced to 0.0025
New scale = 1.0562500000000006
==============================
Iteration 4
Current scale = 1.0562500000000006
Pressure = -6286.826830
Step reduced to 0.00125
New scale = 1.0550000000000006
==============================
Iteration 5
Current scale = 1.0550000000000006
Pressure = 57.532017
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/cf30e909-2efb-422f-bd5f-73e80222bc49/TiC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/cf30e909-2efb-422f-bd5f-73e80222bc49/TiC/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 = 14372.40 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2889.2136659999996 14383.208517537567
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: 1.0487500000000005
==============================
Iteration 1
Current scale = 1.0487500000000005
Pressure = 1300.529460
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0487500000000005
==============================
Iteration 1
Current scale = 1.0487500000000005
Pressure = -2336.540848
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0487500000000005
==============================
Iteration 1
Current scale = 1.0487500000000005
Pressure = -1352.692080
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: 1.0550000000000006
==============================
Iteration 1
Current scale = 1.0550000000000006
Pressure = -10905.088639
Step reduced to 0.005
New scale = 1.0500000000000007
==============================
Iteration 2
Current scale = 1.0500000000000007
Pressure = 8626.843067
Step reduced to 0.0025
New scale = 1.0525000000000007
==============================
Iteration 3
Current scale = 1.0525000000000007
Pressure = 3778.609684
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0525000000000007
==============================
Iteration 1
Current scale = 1.0525000000000007
Pressure = 10814.026050
New scale = 1.0625000000000007
==============================
Iteration 2
Current scale = 1.0625000000000007
Pressure = -22547.857950
Step reduced to 0.005
New scale = 1.0575000000000008
==============================
Iteration 3
Current scale = 1.0575000000000008
Pressure = -8393.837320
New scale = 1.0525000000000009
==============================
Iteration 4
Current scale = 1.0525000000000009
Pressure = 5937.829590
Step reduced to 0.0025
New scale = 1.0550000000000008
==============================
Iteration 5
Current scale = 1.0550000000000008

=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 5
MT_LMP = 2997.52965453386
STD_LMP = 106.40455618858441
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -8.87570975
  PBE_energy_eV_per_atom = -8.88974111
  N_solid_PBE = 4
  SEM_lammps_solid_PBE = 1.20744182e-02 eV/atom
  SEM_PBE_solid = 1.08098281e-02 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -8.46731098
  PBE_energy_eV_per_atom = -8.52190429
  N_liquid_PBE = 1
  SEM_lammps_liquid_PBE = N/A
  SEM_PBE_liquid = N/A
DH_LMP_raw_PBE = 0.40839877 eV/atom
DH_LMP_PBE = 0.40839877 eV/atom
DH_PBE = 0.36783682 eV/atom
STD_DH_LMP_PBE = N/A
STD_DH_PBE = N/A
COV_DH_PBE_LMP = N/A
DH_raw_PBE = 0.36783682 eV/atom
MT_PBE = 2699.81659091 K
STD_PBE = N/A

=== R2SCAN correction ===
N rows with R2SCAN energy = 5
MT_LMP = 2997.52965453386
STD_LMP = 106.40455618858441
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -8.87570975
  R2SCAN_energy_eV_per_atom = -11.93660280
  N_solid_R2SCAN = 4
  SEM_lammps_solid_R2SCAN = 1.20744182e-02 eV/atom
  SEM_R2SCAN_solid = 1.25127343e-02 eV/atom
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -8.46731098
  R2SCAN_energy_eV_per_atom = -11.52148959
  N_liquid_R2SCAN = 1
  SEM_lammps_liquid_R2SCAN = N/A
  SEM_R2SCAN_liquid = N/A
DH_LMP_raw_R2SCAN = 0.40839877 eV/atom
DH_LMP_R2SCAN = 0.40839877 eV/atom
DH_R2SCAN = 0.41511321 eV/atom
STD_DH_LMP_R2SCAN = N/A
STD_DH_R2SCAN = N/A
COV_DH_R2SCAN_LMP = N/A
DH_raw_R2SCAN = 0.41511321 eV/atom
MT_R2SCAN = 3046.81171671 K
STD_R2SCAN = N/A
=== DFT corrections end ===
Pressure = 1985.879320
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0550000000000008
==============================
Iteration 1
Current scale = 1.0550000000000008
Pressure = 3023.652140
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/cf30e909-2efb-422f-bd5f-73e80222bc49/TiC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/cf30e909-2efb-422f-bd5f-73e80222bc49/TiC/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 8
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 |        4 |        0 |        4
    3200 |        0 |        4 |        4
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2997.89 K
Uncertainty = 106.94 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2997.5296545338601 106.40455618858441
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 0 4 4
3600 0 1 1
 current fit
           1   2997.5296545338601        106.40455618858441     
 possibilities:
 current fit
           0   2997.5296545338601        106.40455618858441     
 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  -9.224458         0.129135          1002.828415  10.508799            -2242.312391   0.00000069    up          1.990e-09           P1 (1)
1500/1  -9.120385         0.198181          1539.026105  10.760180            331.223550     -0.00000125   down        2.530e-08           P1 (1)
2000/1  -8.922229         0.260519          2023.125150  11.170156            6098.074279    -0.00001368   down        4.220e-07           P1 (1)
2800/1  -8.856609         0.365842          2841.040975  11.498302            -31586.516650  -0.00004359   down        1.670e-07           P1 (1)
2800/2  -8.893094         0.368851          2864.406585  11.273274            -4939.299840   -0.00003101   down        5.070e-08           P1 (1)
2800/3  -8.820659         0.366953          2849.663490  11.550642            -16705.628155  -0.00003828   down        3.050e-07           P1 (1)
2800/4  -8.833642         0.366471          2845.920975  11.483563            -14940.380993  -0.00003321   down        4.970e-07           P1 (1)
3200/1  -8.472337         0.409351          3178.920475  12.356711            -8854.384970   -0.00000764   down        2.720e-05           P1 (1)
3200/2  -8.472933         0.411520          3195.759500  12.281906            -1374.937768   0.00000173    up          1.780e-05           P1 (1)
3200/3  -8.540437         0.409194          3177.697175  12.219137            -16361.123792  -0.00001510   down        6.300e-06           P1 (1)
3200/4  -8.494994         0.412165          3200.774435  12.252028            -7885.627480   -0.00000121   down        1.410e-05           P1 (1)
3600/1  -8.139640         0.459700          3569.917820  12.838026            23988.326110   0.00003586    up          8.010e-05           P1 (1)
500/1   -9.291275         0.063958          496.683807   10.345449            502.055809     0.00000010    up          7.170e-10           P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/cf30e909-2efb-422f-bd5f-73e80222bc49/TiC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/cf30e909-2efb-422f-bd5f-73e80222bc49/TiC/Dir_lammps/summary.out
Collected 13 folders
Submitted POSCAR 
Ti1 C1
1.0
   2.6524520699999998    0.0000000000000000    1.5313941700000000
   0.8841513700000000    2.5007573100000000    1.5313941700000000
  -0.0000000000000000   -0.0000000000000000    3.0627893600000000
Ti C
1 1
direct
   0.0000000000000000   -0.0000000000000000    0.0000000000000000 Ti
   0.5000000000000000    0.5000000000000000    0.5000000000000000 C

Returned Output Files

No output files have been received yet.