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Job e045bc96-3208-4c03-8edd-d58c953d5d02

Job Information

Name
TiAl
MLP
MatterSim-v1.0.0-5M
Space group
P4/mmm (123)
Materials Project
mp-aaaaacxd
Status
Completed
Worker
sc046-949877
Created
20260810 12:02:15
Updated
20260919 20:51:51

Melting Temperature

uMLIP: 1904 +/- 46 K
PBE-corrected MT: 1782 ± 52 K
R2SCAN-corrected MT: 2074 ± 57 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:
   5.6215036200000004        5.6215036200000004       -8.1328438399999996     
   5.6215036200000004        5.6215036200000004        8.1328438399999996     
   8.4322554300000014       -8.4322554300000014        0.0000000000000000     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.373    11.373    11.925    90.000    90.000    91.303
In UNIT-cell, number of atoms:    1    1 total:     2
Inverse Matrix is:
   4.4472087345200355E-002   4.4472087345200355E-002   5.9296116460267140E-002
   4.4472087345200355E-002   4.4472087345200355E-002  -5.9296116460267140E-002
  -6.1479109870625527E-002   6.1479109870625527E-002   0.0000000000000000     
In SUPER-cell, number of atoms:   48   48 total:   96
POSCAR_STRCT atoms = 96
Accepted radius = 11 with 96 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/e045bc96-3208-4c03-8edd-d58c953d5d02/TiAl/Dir_lammps
['Ti', 'Al']
elements: ['Ti', 'Al']
counts: [48, 48]
solid atom IDs: 1:96
liquid atom IDs: 97:192
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 = 5533.585390
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -21008.203300
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -8039.598040
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 5533.578410
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = -1348.740824
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0025000000000002
==============================
Iteration 1
Current scale = 1.0025000000000002
Pressure = 15684.479200
New scale = 1.0125000000000002
==============================
Iteration 2
Current scale = 1.0125000000000002
Pressure = -13341.916000
Step reduced to 0.005
New scale = 1.0075000000000003
==============================
Iteration 3
Current scale = 1.0075000000000003
Pressure = 643.703130
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0075000000000003
==============================
Iteration 1
Current scale = 1.0075000000000003
Pressure = 41573.163500
New scale = 1.0175000000000003
==============================
Iteration 2
Current scale = 1.0175000000000003
Pressure = 15370.128940
New scale = 1.0275000000000003
==============================
Iteration 3
Current scale = 1.0275000000000003
Pressure = -5695.172090
Step reduced to 0.005
New scale = 1.0225000000000004
==============================
Iteration 4
Current scale = 1.0225000000000004
Pressure = 4451.993627
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0225000000000004
==============================
Iteration 1
Current scale = 1.0225000000000004
Pressure = 32581.696300
New scale = 1.0325000000000004
==============================
Iteration 2
Current scale = 1.0325000000000004
Pressure = 9323.040926
New scale = 1.0425000000000004
==============================
Iteration 3
Current scale = 1.0425000000000004
Pressure = -10409.646620
Step reduced to 0.005
New scale = 1.0375000000000005
==============================
Iteration 4
Current scale = 1.0375000000000005
Pressure = 535.050485
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/e045bc96-3208-4c03-8edd-d58c953d5d02/TiAl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/e045bc96-3208-4c03-8edd-d58c953d5d02/TiAl/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 1
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1514.74 K
Uncertainty = 7258.94 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1514.7393730000001 7264.0566262722105
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1750.0000000000000 K
1750, 1750, 1
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1000 ...
Using closest available scale or default: 1.0375000000000005
==============================
Iteration 1
Current scale = 1.0375000000000005
Pressure = -16195.268680
Step reduced to 0.005
New scale = 1.0325000000000006
==============================
Iteration 2
Current scale = 1.0325000000000006
Pressure = -4472.985320
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/e045bc96-3208-4c03-8edd-d58c953d5d02/TiAl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/e045bc96-3208-4c03-8edd-d58c953d5d02/TiAl/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 1
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    1750 |        1 |        0 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1771.86 K
Uncertainty = 6966.25 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1771.8571099999999 6983.6919724666577
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1875.0000000000000 K
1875, 1875, 1
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1000 ...
Using closest available scale or default: 1.0375000000000005
==============================
Iteration 1
Current scale = 1.0375000000000005
Pressure = -9999.241150
Step reduced to 0.005
New scale = 1.0325000000000006
==============================
Iteration 2
Current scale = 1.0325000000000006
Pressure = 6122.097184
Step reduced to 0.0025
New scale = 1.0350000000000006
==============================
Iteration 3
Current scale = 1.0350000000000006
Pressure = -7738.768780
Step reduced to 0.00125
New scale = 1.0337500000000006
==============================
Iteration 4
Current scale = 1.0337500000000006
Pressure = -930.249065
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/e045bc96-3208-4c03-8edd-d58c953d5d02/TiAl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/e045bc96-3208-4c03-8edd-d58c953d5d02/TiAl/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
    1750 |        1 |        0 |        1
    1875 |        1 |        0 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1919.14 K
Uncertainty = 6703.73 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1919.1443015000000 6697.2959245962829
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 1 0 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
1875, 1875, 4
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1100 ...
Using scale from current temperature folder: 1.0337500000000006
==============================
Iteration 1
Current scale = 1.0337500000000006
Pressure = 649.430048
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1200 ...
Using scale from current temperature folder: 1.0337500000000006
==============================
Iteration 1
Current scale = 1.0337500000000006
Pressure = -583.476359
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1300 ...
Using scale from current temperature folder: 1.0337500000000006
==============================
Iteration 1
Current scale = 1.0337500000000006
Pressure = 250.040746
Converged!
Now running full trajectory...
Completed!
==============================
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.0375000000000005
==============================
Iteration 1
Current scale = 1.0375000000000005
Pressure = -4344.313962
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0375000000000005
==============================
Iteration 1
Current scale = 1.0375000000000005
Pressure = -2227.592250
Converged!
Now running full trajectory...

=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 1903.9006445232726
STD_LMP = 45.567167903715834
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -5.91350997
  PBE_energy_eV_per_atom = -5.88233780
  N_solid_PBE = 7
  SEM_lammps_solid_PBE = 3.65272967e-03 eV/atom
  SEM_PBE_solid = 3.90645939e-03 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -5.71597479
  PBE_energy_eV_per_atom = -5.69455981
  N_liquid_PBE = 5
  SEM_lammps_liquid_PBE = 3.49122908e-02 eV/atom
  SEM_PBE_liquid = 3.44506811e-02 eV/atom
DH_LMP_raw_PBE = 0.19753518 eV/atom
DH_LMP_PBE = 0.15251991 eV/atom
DH_PBE = 0.14276272 eV/atom
STD_DH_LMP_PBE = 3.51028558e-02 eV/atom
STD_DH_PBE = 3.46714559e-02 eV/atom
COV_DH_PBE_LMP = 1.21569573e-03 (eV/atom)^2
Cp_solid_PBE = 1.75059375e-04 eV/atom/K
Cp_liquid_PBE = 1.62766875e-03 eV/atom/K
Cp_avg_PBE = 2.62589062e-04 eV/atom/K
DeltaT_PBE = 171.43 K
DH_raw_PBE = 0.18777798 eV/atom
MT_PBE = 1782.10193267 K
STD_PBE = 52.26990840 K

=== R2SCAN correction ===
N rows with R2SCAN energy = 12
MT_LMP = 1903.9006445232726
STD_LMP = 45.567167903715834
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -5.91350997
  R2SCAN_energy_eV_per_atom = -9.94518259
  N_solid_R2SCAN = 7
  SEM_lammps_solid_R2SCAN = 3.65272967e-03 eV/atom
  SEM_R2SCAN_solid = 3.61712204e-03 eV/atom
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -5.71597479
  R2SCAN_energy_eV_per_atom = -9.73404601
  N_liquid_R2SCAN = 5
  SEM_lammps_liquid_R2SCAN = 3.49122908e-02 eV/atom
  SEM_R2SCAN_liquid = 3.87441634e-02 eV/atom
DH_LMP_raw_R2SCAN = 0.19753518 eV/atom
DH_LMP_R2SCAN = 0.15251991 eV/atom
DH_R2SCAN = 0.16612131 eV/atom
STD_DH_LMP_R2SCAN = 3.51028558e-02 eV/atom
STD_DH_R2SCAN = 3.89126428e-02 eV/atom
COV_DH_R2SCAN_LMP = 1.36381071e-03 (eV/atom)^2
Cp_solid_R2SCAN = 1.75059375e-04 eV/atom/K
Cp_liquid_R2SCAN = 1.62766875e-03 eV/atom/K
Cp_avg_R2SCAN = 2.62589062e-04 eV/atom/K
DeltaT_R2SCAN = 171.43 K
DH_raw_R2SCAN = 0.21113658 eV/atom
MT_R2SCAN = 2073.68639741 K
STD_R2SCAN = 57.09257247 K
=== DFT corrections end ===
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0375000000000005
==============================
Iteration 1
Current scale = 1.0375000000000005
Pressure = -675.261379
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/e045bc96-3208-4c03-8edd-d58c953d5d02/TiAl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/e045bc96-3208-4c03-8edd-d58c953d5d02/TiAl/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 5
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    1750 |        1 |        0 |        1
    1875 |        3 |        1 |        4
    2000 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1881.52 K
Uncertainty = 505.21 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1881.5214709840002 506.41425192071836
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 3 1 4
2000 0 4 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
1750, 1750, 4
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1100 ...
Using scale from current temperature folder: 1.0325000000000006
==============================
Iteration 1
Current scale = 1.0325000000000006
Pressure = -5401.977609
Step reduced to 0.005
New scale = 1.0275000000000007
==============================
Iteration 2
Current scale = 1.0275000000000007
Pressure = 4055.454950
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1200 ...
Using scale from current temperature folder: 1.0275000000000007
==============================
Iteration 1
Current scale = 1.0275000000000007
Pressure = 11006.686410
New scale = 1.0375000000000008
==============================
Iteration 2
Current scale = 1.0375000000000008
Pressure = -11805.726320
Step reduced to 0.005
New scale = 1.0325000000000009
==============================
Iteration 3
Current scale = 1.0325000000000009
Pressure = -4402.083188
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1300 ...
Using scale from current temperature folder: 1.0325000000000009
==============================
Iteration 1
Current scale = 1.0325000000000009
Pressure = -709.215622
Converged!
Now running full trajectory...
Completed!
==============================
1875, 1875, 4
Adaptive temp step = 100
1875
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
Wrote /data/qhong7/qhong7/sluschi_auto/e045bc96-3208-4c03-8edd-d58c953d5d02/TiAl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/e045bc96-3208-4c03-8edd-d58c953d5d02/TiAl/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 5
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    1750 |        4 |        0 |        4
    1875 |        3 |        1 |        4
    2000 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1903.69 K
Uncertainty = 45.27 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1903.8275470769456 45.710892034627058
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 4 0 4
1875 3 1 4
2000 0 4 4
 current fit
           1   1903.8275470769456        45.710892034627058     
 possibilities:
 current fit
           0   1903.8275470769456        45.710892034627058     
 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  -6.098924         0.128663          1000.588091  16.819618            411.704991    -0.00000024   down        2.230e-08           P1 (1)  
1500/1  -5.981781         0.192817          1499.510920  17.078660            10244.587035  -0.00000240   down        9.120e-09                   
1750/1  -5.906908         0.227258          1767.352485  17.370304            9580.862490   -0.00000399   down        3.450e-08           P1 (1)  
1750/2  -5.938407         0.225204          1751.376050  17.245076            11360.923975  -0.00000487   down        2.350e-07           P1 (1)  
1750/3  -5.912497         0.226809          1763.859820  17.329658            11294.795015  -0.00000643   down        1.420e-07           P1 (1)  
1750/4  -5.924262         0.227259          1767.354385  17.291853            11424.273515  -0.00000775   down        1.300e-08           P1 (1)  
1875/1  -5.900785         0.243500          1893.659590  17.490716            6615.219571   -0.00001191   down        6.980e-08           P1 (1)  
1875/2  -5.905004         0.241523          1878.288185  17.388676            11789.924935  -0.00000677   down        3.260e-07           P1 (1)  
1875/3  -5.841408         0.249157          1937.653055  17.909410            -2138.193590  -0.00000949   down        6.370e-06           P1 (1)  
1875/4  -5.903782         0.244586          1902.109380  17.676395            -4572.723700  -0.00001819   down        4.540e-07           P1 (1)  
2000/1  -5.679833         0.254837          1981.830645  18.588375            2829.142915   0.00001022    up          5.370e-05           P1 (1)  
2000/2  -5.687579         0.260011          2022.061640  18.569071            1716.510379   0.00000941    up          4.200e-05           P1 (1)  
2000/3  -5.685375         0.256409          1994.055850  18.699825            -3244.603910  0.00000353    up          2.490e-05           P1 (1)  
2000/4  -5.671369         0.256123          1991.830095  18.757178            -3312.550379  0.00000316    up          1.850e-05           P1 (1)  
500/1   -6.167287         0.064532          501.852452   16.547886            28.674229     -0.00000021   down        3.960e-10           P2_1 (4)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/e045bc96-3208-4c03-8edd-d58c953d5d02/TiAl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/e045bc96-3208-4c03-8edd-d58c953d5d02/TiAl/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 5
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    1750 |        4 |        0 |        4
    1875 |        3 |        1 |        4
    2000 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1903.90 K
Uncertainty = 45.57 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/e045bc96-3208-4c03-8edd-d58c953d5d02/TiAl/Dir_lammps/cost_table.out
Collected 49 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 15
Total log files (incl. subruns)  = 49
Total wall time                 = 1:39:01
Total seconds                  = 5941
Total GPU hours                = 1.65
====================================
Submitted POSCAR 
Ti1 Al1
1.0
   2.8107518100000002    0.0000000000000000    0.0000000000000000
   0.0000000000000000    2.8107518100000002   -0.0000000000000000
   0.0000000000000000   -0.0000000000000000    4.0664219199999998
Ti Al
1 1
direct
   0.5000000000000000    0.5000000000000000    0.5000000000000000 Ti
   0.0000000000000000   -0.0000000000000000    0.0000000000000000 Al

Returned Output Files

No output files have been received yet.