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Job 854ab71e-b797-44e4-bc2b-034d25bb536b

Job Information

Name
SrTiO3
MLP
Allegro-OAM-L
Space group
Space group: tol=0.02: P1 (1) tol=0.05: P1 (1) tol=0.1: P1 (1) tol=0.2: P1 (1) tol=0.5: None tol=1.0: None Symmetrized lattice: [[1.29051585e+01 0.00000000e+00 0.00000000e+00] [8.38147511e-16 1.36879876e+01 0.00000000e+00] [1.58042557e-15 1.58042557e-15 2.58103083e+01]]
Materials Project
mp-5229
Status
Completed
Worker
sc012-1456681
Created
20260703 20:07:52
Updated
20260813 15:43:28

Melting Temperature

uMLIP: 2998 +/- 108 K
Expt Correction: 2647 K
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:
   0.0000000000000000        7.8254026200000002       -7.8254026200000002     
   0.0000000000000000        7.8254026200000002        7.8254026200000002     
   11.738103930000001        0.0000000000000000        0.0000000000000000     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.067    11.067    11.738    90.000    90.000    90.000
In UNIT-cell, number of atoms:    1    1    3 total:     5
Inverse Matrix is:
   0.0000000000000000       -0.0000000000000000        8.5192634684739921E-002
   6.3894476013554941E-002   6.3894476013554941E-002  -0.0000000000000000     
  -6.3894476013554941E-002   6.3894476013554941E-002   0.0000000000000000     
In SUPER-cell, number of atoms:   24   24   72 total:  120
POSCAR_STRCT atoms = 120
Accepted radius = 11 with 120 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/854ab71e-b797-44e4-bc2b-034d25bb536b/SrTiO3/Dir_lammps
['Sr', 'Ti', 'O']
elements: ['Sr', 'Ti', 'O']
counts: [24, 24, 72]
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 = 17051.201700
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -21091.181100
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -1776.535795
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0050000000000001
==============================
Iteration 1
Current scale = 1.0050000000000001
Pressure = 19927.557780
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -17932.461000
Step reduced to 0.005
New scale = 1.0100000000000002
==============================
Iteration 3
Current scale = 1.0100000000000002
Pressure = 2509.452533
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0100000000000002
==============================
Iteration 1
Current scale = 1.0100000000000002
Pressure = 27328.046290
New scale = 1.0200000000000002
==============================
Iteration 2
Current scale = 1.0200000000000002
Pressure = -7386.812273
Step reduced to 0.005
New scale = 1.0150000000000003
==============================
Iteration 3
Current scale = 1.0150000000000003
Pressure = 8090.275200
Step reduced to 0.0025
New scale = 1.0175000000000003
==============================
Iteration 4
Current scale = 1.0175000000000003
Pressure = 2301.472401
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0175000000000003
==============================
Iteration 1
Current scale = 1.0175000000000003
Pressure = 28417.687850
New scale = 1.0275000000000003
==============================
Iteration 2
Current scale = 1.0275000000000003
Pressure = 340.440380
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/854ab71e-b797-44e4-bc2b-034d25bb536b/SrTiO3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/854ab71e-b797-44e4-bc2b-034d25bb536b/SrTiO3/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 = 6620.73 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6621.7393789893003
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: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = 37954.464900
New scale = 1.0375000000000003
==============================
Iteration 2
Current scale = 1.0375000000000003
Pressure = 20837.537600
New scale = 1.0475000000000003
==============================
Iteration 3
Current scale = 1.0475000000000003
Pressure = -2478.631860
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/854ab71e-b797-44e4-bc2b-034d25bb536b/SrTiO3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/854ab71e-b797-44e4-bc2b-034d25bb536b/SrTiO3/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 = 9744.86 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9722.2650238140741
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: 1.0475000000000003
==============================
Iteration 1
Current scale = 1.0475000000000003
Pressure = 47763.393400
New scale = 1.0575000000000003
==============================
Iteration 2
Current scale = 1.0575000000000003
Pressure = 37366.671800
New scale = 1.0675000000000003
==============================
Iteration 3
Current scale = 1.0675000000000003
Pressure = 32714.879500
New scale = 1.0775000000000003
==============================
Iteration 4
Current scale = 1.0775000000000003
Pressure = 24806.713640
New scale = 1.0875000000000004
==============================
Iteration 5
Current scale = 1.0875000000000004
Pressure = 23755.423340
New scale = 1.0975000000000004
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/854ab71e-b797-44e4-bc2b-034d25bb536b/SrTiO3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/854ab71e-b797-44e4-bc2b-034d25bb536b/SrTiO3/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 = 14269.10 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14286.844916780559
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: 1.0475000000000003
==============================
Iteration 1
Current scale = 1.0475000000000003
Pressure = 17058.364990
New scale = 1.0575000000000003
==============================
Iteration 2
Current scale = 1.0575000000000003
Pressure = 11789.753170
New scale = 1.0675000000000003
==============================
Iteration 3
Current scale = 1.0675000000000003
Pressure = 17881.340250
New scale = 1.0775000000000003
==============================
Iteration 4
Current scale = 1.0775000000000003
Pressure = 3023.754990
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/854ab71e-b797-44e4-bc2b-034d25bb536b/SrTiO3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/854ab71e-b797-44e4-bc2b-034d25bb536b/SrTiO3/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 = 14342.98 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2889.2136659999996 14376.930665800799
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: 1.0475000000000003
==============================
Iteration 1
Current scale = 1.0475000000000003
Pressure = -4023.810800
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0475000000000003
==============================
Iteration 1
Current scale = 1.0475000000000003
Pressure = -4042.828615
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0475000000000003
==============================
Iteration 1
Current scale = 1.0475000000000003
Pressure = 6005.109650
New scale = 1.0575000000000003
==============================
Iteration 2
Current scale = 1.0575000000000003
Pressure = -411.030990
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: 1.0775000000000003
==============================
Iteration 1
Current scale = 1.0775000000000003
Pressure = 20220.410460
New scale = 1.0875000000000004
==============================
Iteration 2
Current scale = 1.0875000000000004
Pressure = 13934.126950
New scale = 1.0975000000000004
==============================
Iteration 3
Current scale = 1.0975000000000004
Pressure = 6509.234980
New scale = 1.1075000000000004
==============================
Iteration 4
Current scale = 1.1075000000000004
Pressure = 4946.290609
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.1075000000000004
==============================
Iteration 1
Current scale = 1.1075000000000004
Pressure = 1685.249190
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.1075000000000004
==============================
Iteration 1
Current scale = 1.1075000000000004
Pressure = 6853.876900
New scale = 1.1175000000000004
==============================
Iteration 2
Current scale = 1.1175000000000004
Pressure = 7054.788300
New scale = 1.1275000000000004
==============================
Iteration 3
Current scale = 1.1275000000000004
Pressure = -2939.352570
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/854ab71e-b797-44e4-bc2b-034d25bb536b/SrTiO3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/854ab71e-b797-44e4-bc2b-034d25bb536b/SrTiO3/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          = 2997.09 K
Uncertainty = 106.44 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2997.8603390894400 107.00579201965660
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   2997.8603390894400        107.00579201965660     
 possibilities:
 current fit
           0   2997.8603390894400        107.00579201965660     
 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  -7.896278         0.129327          1004.702726  12.855025            -204.313583   -0.00000065   down        7.810e-09           P1 (1)     
1500/1  -7.827751         0.195008          1514.961860  13.187493            -2049.182862  -0.00000042   down        1.090e-09                      
2000/1  -7.749582         0.258402          2007.452300  13.578145            -6060.776755  -0.00000020   down        2.580e-08           P1 (1)     
2800/1  -7.595680         0.355128          2758.885635  14.438437            -1158.763560  0.00000170    up          2.210e-08           P1 (1)     
2800/2  -7.586171         0.363274          2822.170280  14.603414            -394.087359   0.00000348    up          2.440e-07           P1 (1)     
2800/3  -7.563879         0.357857          2780.084225  14.792868            5182.077123   0.00000436    up          1.330e-08           P1 (1)     
2800/4  -7.551983         0.359072          2789.528230  14.955974            3169.183425   0.00000444    up          5.390e-08           P1 (1)     
3200/1  -7.391005         0.415113          3224.889135  17.536065            37203.522400  0.00000441    up          6.730e-05           P1 (1)     
3200/2  -7.366153         0.412763          3206.634340  18.978572            17818.317539  0.00000547    up          7.580e-05           P1 (1)     
3200/3  -7.367050         0.411022          3193.108105  18.964316            12802.905277  0.00000109    up          5.410e-05           P1 (1)     
3200/4  -7.344400         0.405328          3148.875455  19.520795            13255.304775  0.00000782    up          9.020e-05           P1 (1)     
3600/1  -7.294141         0.463758          3602.803370  18.834524            25708.368750  0.00000595    up          4.430e-05           P1 (1)     
500/1   -7.960780         0.064515          501.199125   12.578807            246.698376    -0.00000000   down        3.270e-09           Pm-3m (221)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/854ab71e-b797-44e4-bc2b-034d25bb536b/SrTiO3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/854ab71e-b797-44e4-bc2b-034d25bb536b/SrTiO3/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          = 2997.76 K
Uncertainty = 106.88 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/854ab71e-b797-44e4-bc2b-034d25bb536b/SrTiO3/Dir_lammps/cost_table.out
Collected 49 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 13
Total log files (incl. subruns)  = 49
Total wall time                 = 18:38:34
Total seconds                  = 67114
Total GPU hours                = 18.64
====================================
Submitted POSCAR 
Sr1 Ti1 O3
1.0
   3.9127013100000001    0.0000000000000000   -0.0000000000000000
  -0.0000000000000000    3.9127013100000001    0.0000000000000000
   0.0000000000000000    0.0000000000000000    3.9127013100000001
Sr Ti O
1 1 3
direct
  -0.0000000000000000   -0.0000000000000000   -0.0000000000000000 Sr
   0.5000000000000000    0.5000000000000000    0.5000000000000000 Ti
   0.5000000000000000   -0.0000000000000000    0.5000000000000000 O
   0.5000000000000000    0.5000000000000000   -0.0000000000000000 O
  -0.0000000000000000    0.5000000000000000    0.5000000000000000 O

Returned Output Files

No output files have been received yet.