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Job 567f4f0d-b841-40df-a013-6be1fcf2b56e

Job Information

Name
TiPbO3
MLP
mace-mpa-0-medium
Space group
P4mm (99)
Materials Project
mp-20459
Status
Completed
Worker
sol-login02-415899
Created
20260514 10:12:16
Updated
20260622 14:33:21

Melting Temperature

uMLIP: 1849 +/- 37 K
PBE Correction: 2234 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)
====================================================================================================
*** Generate a supercell from the current unitcell ***
The supercell is:
   0.0000000000000000        0.0000000000000000        12.857662860000001     
   11.638655700000001        7.7591038000000001        0.0000000000000000     
  -7.7591038000000001        11.638655700000001        0.0000000000000000     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    12.858    13.988    13.988    90.000    90.000    90.000
In UNIT-cell, number of atoms:    1    1    3 total:     5
Inverse Matrix is:
   0.0000000000000000        5.9483475596558137E-002  -3.9655650397705425E-002
  -0.0000000000000000        3.9655650397705425E-002   5.9483475596558137E-002
   7.7774632208702968E-002  -0.0000000000000000        0.0000000000000000     
In SUPER-cell, number of atoms:   39   39  117 total:  195
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/567f4f0d-b841-40df-a013-6be1fcf2b56e/TiPbO3/Dir_lammps
['Ti', 'Pb', 'O']
elements: ['Ti', 'Pb', 'O']
counts: [39, 39, 117]
Original Tm = 1000.0
New temp      = 500
New temp_end  = 2000
500, 2000, 1
Adaptive temp step = 500
Start running job (temp, id) 500 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 17571.753680
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -9264.358600
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = 4398.738570
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0050000000000001
==============================
Iteration 1
Current scale = 1.0050000000000001
Pressure = 16182.698793
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -10505.994778
Step reduced to 0.005
New scale = 1.0100000000000002
==============================
Iteration 3
Current scale = 1.0100000000000002
Pressure = 2142.106530
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0100000000000002
==============================
Iteration 1
Current scale = 1.0100000000000002
Pressure = 22805.364952
New scale = 1.0200000000000002
==============================
Iteration 2
Current scale = 1.0200000000000002
Pressure = 2655.131405
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 30598.613400
New scale = 1.0300000000000002
==============================
Iteration 2
Current scale = 1.0300000000000002
Pressure = 15895.847010
New scale = 1.0400000000000003
==============================
Iteration 3
Current scale = 1.0400000000000003
Pressure = 7206.158550
New scale = 1.0500000000000003
==============================
Iteration 4
Current scale = 1.0500000000000003
Pressure = -3273.427300
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
Wrote /data/qhong7/qhong7/sluschi_auto/567f4f0d-b841-40df-a013-6be1fcf2b56e/TiPbO3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/567f4f0d-b841-40df-a013-6be1fcf2b56e/TiPbO3/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 = 7247.50 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1514.7393730000001 7252.4827631330281
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
Start running job (temp, id) 1750 1000 ...
Using closest available scale or default: 1.0500000000000003
==============================
Iteration 1
Current scale = 1.0500000000000003
Pressure = -21052.586250
Step reduced to 0.005
New scale = 1.0450000000000004
==============================
Iteration 2
Current scale = 1.0450000000000004
Pressure = -16298.001316
New scale = 1.0400000000000005
==============================
Iteration 3
Current scale = 1.0400000000000005
Pressure = -12843.670990
New scale = 1.0350000000000006
==============================
Iteration 4
Current scale = 1.0350000000000006
Pressure = -12282.895780
New scale = 1.0300000000000007
==============================
Iteration 5
Current scale = 1.0300000000000007
Pressure = -4709.091780
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/567f4f0d-b841-40df-a013-6be1fcf2b56e/TiPbO3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/567f4f0d-b841-40df-a013-6be1fcf2b56e/TiPbO3/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 = 6971.27 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1771.8571099999999 6960.3886726672454
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
Start running job (temp, id) 1875 1000 ...
Using closest available scale or default: 1.0500000000000003
==============================
Iteration 1
Current scale = 1.0500000000000003
Pressure = -9065.692855
Step reduced to 0.005
New scale = 1.0450000000000004
==============================
Iteration 2
Current scale = 1.0450000000000004
Pressure = -6580.345170
New scale = 1.0400000000000005
==============================
Iteration 3
Current scale = 1.0400000000000005
Pressure = -1254.596105
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/567f4f0d-b841-40df-a013-6be1fcf2b56e/TiPbO3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/567f4f0d-b841-40df-a013-6be1fcf2b56e/TiPbO3/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 2
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 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1793.55 K
Uncertainty = 6998.77 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1793.5516874999998 6976.2688674812662
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 0 1 1
2000 0 1 1
=== 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
1750, 1750, 4
Adaptive temp step = 100
Start running job (temp, id) 1750 1100 ...
Using scale from current temperature folder: 1.0300000000000007
==============================
Iteration 1
Current scale = 1.0300000000000007
Pressure = -1557.439910
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1200 ...
Using scale from current temperature folder: 1.0300000000000007
==============================
Iteration 1
Current scale = 1.0300000000000007
Pressure = 5430.505210
New scale = 1.0400000000000007
==============================
Iteration 2
Current scale = 1.0400000000000007
Pressure = -7003.518140
Step reduced to 0.005
New scale = 1.0350000000000008
==============================
Iteration 3
Current scale = 1.0350000000000008
Pressure = -3091.548960
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1300 ...
Using scale from current temperature folder: 1.0350000000000008
==============================
Iteration 1
Current scale = 1.0350000000000008
Pressure = -7911.984994
Step reduced to 0.005
New scale = 1.030000000000001
==============================
Iteration 2
Current scale = 1.030000000000001
Pressure = -4549.194040
Converged!
Now running full trajectory...
Completed!
==============================
1875, 1875, 4
Adaptive temp step = 100
Start running job (temp, id) 1875 1100 ...
Using scale from current temperature folder: 1.0400000000000005
==============================
Iteration 1
Current scale = 1.0400000000000005
Pressure = -8252.952470
Step reduced to 0.005
New scale = 1.0350000000000006
==============================
Iteration 2
Current scale = 1.0350000000000006
Pressure = -7655.543735
New scale = 1.0300000000000007
==============================
Iteration 3
Current scale = 1.0300000000000007
Pressure = -5377.891968
New scale = 1.0250000000000008
==============================
Iteration 4
Current scale = 1.0250000000000008
Pressure = 2548.248250
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1200 ...
Using scale from current temperature folder: 1.0250000000000008
==============================
Iteration 1
Current scale = 1.0250000000000008
Pressure = 17399.051224
New scale = 1.0350000000000008
==============================
Iteration 2
Current scale = 1.0350000000000008
Pressure = 2309.977280
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1300 ...
Using scale from current temperature folder: 1.0350000000000008
==============================
Iteration 1
Current scale = 1.0350000000000008
Pressure = 5239.360330
New scale = 1.0450000000000008
==============================
Iteration 2
Current scale = 1.0450000000000008
Pressure = 2048.106600
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/567f4f0d-b841-40df-a013-6be1fcf2b56e/TiPbO3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/567f4f0d-b841-40df-a013-6be1fcf2b56e/TiPbO3/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 4
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 |        1 |        3 |        4
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1872.15 K
Uncertainty = 5914.79 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1872.1514307600000 5876.7362309663413
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 4 0 4
1875 1 3 4
2000 0 1 1
=== 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 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
1750, 1750, 4
Adaptive temp step = 100
1875, 1875, 4
Adaptive temp step = 100
1875, 1875, 4
Adaptive temp step = 100
2000, 2000, 4
Adaptive temp step = 100
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.0500000000000003
==============================
Iteration 1
Current scale = 1.0500000000000003
Pressure = 2395.996330
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0500000000000003
==============================
Iteration 1
Current scale = 1.0500000000000003
Pressure = 5546.616630
New scale = 1.0600000000000003
==============================
Iteration 2
Current scale = 1.0600000000000003
Pressure = 5684.480920
New scale = 1.0700000000000003
==============================
Iteration 3
Current scale = 1.0700000000000003
Pressure = -438.074460
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0700000000000003
==============================
Iteration 1
Current scale = 1.0700000000000003
Pressure = -5917.072857
Step reduced to 0.005
New scale = 1.0650000000000004
==============================
Iteration 2
Current scale = 1.0650000000000004
/data/qhong7/qhong7/sluschi_auto/567f4f0d-b841-40df-a013-6be1fcf2b56e/TiPbO3/Dir_lammps
['Ti', 'Pb', 'O']
elements: ['Ti', 'Pb', 'O']
counts: [39, 39, 117]
Original Tm = 1000.0
New temp      = 500
New temp_end  = 2000
500, 2000, 1
Adaptive temp step = 500
500
1000
1500
2000
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/567f4f0d-b841-40df-a013-6be1fcf2b56e/TiPbO3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/567f4f0d-b841-40df-a013-6be1fcf2b56e/TiPbO3/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 6
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 |        1 |        3 |        4
    2000 |        0 |        3 |        3
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1850.93 K
Uncertainty = 43.73 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1850.6566442000326 43.268477876097691
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 4 0 4
1875 1 3 4
2000 0 3 3
=== 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 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0700000000000003
==============================
Iteration 1
Current scale = 1.0700000000000003
Pressure = -9228.360460
Step reduced to 0.005
New scale = 1.0650000000000004
==============================
Iteration 2
Current scale = 1.0650000000000004
Pressure = -4770.081170
Converged!
Now running full trajectory...
Completed!
==============================
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
Wrote /data/qhong7/qhong7/sluschi_auto/567f4f0d-b841-40df-a013-6be1fcf2b56e/TiPbO3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/567f4f0d-b841-40df-a013-6be1fcf2b56e/TiPbO3/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 7
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 |        1 |        3 |        4
    2000 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1849.10 K
Uncertainty = 37.02 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1849.0582083143731 36.838317037181938
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 4 0 4
1875 1 3 4
2000 0 4 4
 current fit
           1   1849.0582083143731        36.838317037181938     
 possibilities:
 current fit
           0   1849.0582083143731        36.838317037181938     
 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  -7.463262         0.126870          984.032694   13.927696            -137.202293   0.00000077    up          3.440e-09           P1 (1)   
1500/1  -7.367266         0.196518          1524.236505  14.577416            -7488.344225  -0.00000077   down        9.280e-08           P1 (1)   
1750/1  -7.336956         0.224835          1743.871855  14.564070            -828.540466   -0.00000007   down        7.220e-08           P1 (1)   
1750/2  -7.328685         0.225453          1748.663465  14.745149            -6656.571711  -0.00000165   down        2.130e-07           P1 (1)   
1750/3  -7.318771         0.223855          1736.268290  14.750825            2189.126495   0.00000056    up          2.480e-07           P1 (1)   
1750/4  -7.326416         0.224940          1744.688270  14.710704            -6447.118137  -0.00000144   down        9.440e-08           P1 (1)   
1875/1  -7.253550         0.241428          1872.566985  16.546633            20299.679000  0.00000477    up          7.570e-06           P1 (1)   
1875/2  -7.308479         0.241081          1869.875115  14.780512            2592.878448   0.00000302    up          1.540e-07           P1 (1)   
1875/3  -7.257468         0.238870          1852.730665  16.368188            20885.453235  0.00000645    up          6.310e-06           P1 (1)   
1875/4  -7.236225         0.237335          1840.821985  17.233422            24145.452555  0.00000664    up          9.610e-06           P1 (1)   
2000/1  -7.217902         0.254915          1977.174525  17.294016            25296.431650  0.00000585    up          2.310e-05           P1 (1)   
2000/2  -7.221430         0.257333          1995.933720  17.287818            29747.867250  0.00000451    up          1.540e-05           P1 (1)   
2000/3  -7.209253         0.258333          2003.687185  18.729431            14586.819350  0.00000252    up          2.330e-05           P1 (1)   
2000/4  -7.198489         0.254863          1976.775165  18.446426            14634.608030  0.00000291    up          3.140e-05           P1 (1)   
500/1   -7.535685         0.064118          497.314340   13.608294            2584.948845   -0.00000011   down        5.460e-09           P4mm (99)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/567f4f0d-b841-40df-a013-6be1fcf2b56e/TiPbO3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/567f4f0d-b841-40df-a013-6be1fcf2b56e/TiPbO3/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 7
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 |        1 |        3 |        4
    2000 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1849.08 K
Uncertainty = 37.02 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/567f4f0d-b841-40df-a013-6be1fcf2b56e/TiPbO3/Dir_lammps/cost_table.out
Collected 55 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 15
Total log files (incl. subruns)  = 55
Total wall time                 = 25:15:46
Total seconds                  = 90946
Total GPU hours                = 25.26
====================================

=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 1849.0755289983383
STD_LMP = 37.021091955177276
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -7.32684005
  PBE_energy_eV_per_atom = -7.33189188
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -7.24583453
  PBE_energy_eV_per_atom = -7.23899928
DH_LMP_raw_PBE = 0.08100552 eV/atom
DH_LMP_PBE = 0.05705199 eV/atom
DH_PBE = 0.06893906 eV/atom
Cp_solid_PBE = 1.69334474e-04 eV/atom/K
Cp_liquid_PBE = 3.09736239e-04 eV/atom/K
Cp_avg_PBE = 2.39535356e-04 eV/atom/K
DeltaT_PBE = 100.00 K
DH_raw_PBE = 0.09289260 eV/atom
MT_PBE = 2234.34005045 K
Submitted POSCAR 
Ti1 Pb1 O3
1.0
   3.8795519000000001    0.0000000000000000    0.0000000000000000
   0.0000000000000000    3.8795519000000001   -0.0000000000000000
   0.0000000000000000   -0.0000000000000000    4.2858876200000005
Ti Pb O
1 1 3
direct
   0.5000000000000000    0.5000000000000000    0.5825144400000000 Ti
  -0.0000000000000000    0.0000000000000000    0.1235879500000000 Pb
  -0.0000000000000000    0.5000000000000000    0.4941576500000000 O
   0.5000000000000000    0.0000000000000000    0.4941576500000000 O
   0.5000000000000000    0.5000000000000000    0.9957823200000000 O

Returned Output Files

No output files have been received yet.