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Job cf03e356-d893-4d8d-976f-ca027f7474a8

Job Information

Name
CsTiAlO4
MLP
CHGNet-0.3.0
Space group
Imm2 (44)
Materials Project
mp-1225829
Status
Completed
Worker
sc020-3008283
Created
20260806 21:18:00
Updated
20260813 15:45:58

Melting Temperature

uMLIP: 2197 +/- 108 K
PBE Correction: -1092 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        0.0000000000000000       -10.144488000000001     
   0.0000000000000000        9.1620240000000006        0.0000000000000000     
   11.643280000000001        0.0000000000000000        0.0000000000000000     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    10.144     9.162    11.643    90.000    90.000    90.000
In UNIT-cell, number of atoms:    2    2    2    8 total:    14
Inverse Matrix is:
   0.0000000000000000       -0.0000000000000000        8.5886451240543907E-002
   0.0000000000000000       0.10914618865875050       -0.0000000000000000     
  -9.8575699434017769E-002   0.0000000000000000        0.0000000000000000     
In SUPER-cell, number of atoms:    8    8    8   32 total:   56
POSCAR_STRCT atoms = 56
Accepted radius = 11 with 56 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/cf03e356-d893-4d8d-976f-ca027f7474a8/Cs2Ti2Al2O8/Dir_lammps
['Cs', 'Ti', 'Al', 'O']
elements: ['Cs', 'Ti', 'Al', 'O']
counts: [8, 8, 8, 32]
solid atom IDs: 1:56
liquid atom IDs: 57:112
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 = 1777.754916
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 = 4334.504293
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 13807.008101
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 8377.234450
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = -112.142390
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 3922.372498
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/cf03e356-d893-4d8d-976f-ca027f7474a8/Cs2Ti2Al2O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/cf03e356-d893-4d8d-976f-ca027f7474a8/Cs2Ti2Al2O8/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 = 6607.02 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6618.4515857658180
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: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 24321.273520
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = 12230.964583
New scale = 1.04
==============================
Iteration 3
Current scale = 1.04
Pressure = 3157.504760
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/cf03e356-d893-4d8d-976f-ca027f7474a8/Cs2Ti2Al2O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/cf03e356-d893-4d8d-976f-ca027f7474a8/Cs2Ti2Al2O8/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
    2000 |        1 |        0 |        1
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2050.41 K
Uncertainty = 10804.63 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10803.556988954555
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2400.0000000000000 K
2400, 2400, 1
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1000 ...
Using closest available scale or default: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 6759.019810
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = 3979.578038
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/cf03e356-d893-4d8d-976f-ca027f7474a8/Cs2Ti2Al2O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/cf03e356-d893-4d8d-976f-ca027f7474a8/Cs2Ti2Al2O8/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
    2000 |        1 |        0 |        1
    2400 |        0 |        1 |        1
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2049.89 K
Uncertainty = 10863.58 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2049.8939384000000 10851.616876802993
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 0 1 1
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 8557.361797
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = -1068.220037
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 3288.205730
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 2646.935400
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 4
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1100 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 3652.797164
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 2209.130755
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 3618.135470
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/cf03e356-d893-4d8d-976f-ca027f7474a8/Cs2Ti2Al2O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/cf03e356-d893-4d8d-976f-ca027f7474a8/Cs2Ti2Al2O8/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
    2000 |        4 |        0 |        4
    2400 |        0 |        4 |        4
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2197.57 K
Uncertainty = 107.82 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2197.4137290175413 107.59135666888453
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 0 4 4
2800 0 1 1
 current fit
           1   2197.4137290175413        107.59135666888453     
 possibilities:
 current fit
           0   2197.4137290175413        107.59135666888453     
 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  -7.721955         0.127941          998.709710   19.549187            -4877.747069  0.00000082    up          4.870e-08           P1 (1)
1500/1  -7.617405         0.191924          1498.162410  19.974334            3877.329348   -0.00000147   down        5.490e-08           P1 (1)
2000/1  -7.479916         0.256712          2003.901685  21.574418            51.475368     0.00000168    up          2.130e-06           P1 (1)
2000/2  -7.496904         0.255984          1998.217375  20.877639            -3346.632556  -0.00000183   down        4.900e-07           P1 (1)
2000/3  -7.474122         0.256499          2002.239980  21.471245            -3651.181405  0.00000120    up          1.170e-06           P1 (1)
2000/4  -7.490257         0.255799          1996.772240  21.555427            -786.088820   0.00000162    up          3.040e-07           P1 (1)
2400/1  -7.389628         0.311746          2433.498570  21.883278            6876.426100   -0.00000072   down        1.490e-05           P1 (1)
2400/2  -7.364962         0.310268          2421.966140  21.933183            8927.558959   0.00000201    up          1.120e-05           P1 (1)
2400/3  -7.360415         0.313442          2446.738735  22.161764            9850.256690   0.00000700    up          1.220e-05           P1 (1)
2400/4  -7.421119         0.313197          2444.823795  21.652194            2498.850090   -0.00000026   down        7.520e-06           P1 (1)
2800/1  -7.248167         0.350948          2739.508395  22.353926            8192.411370   0.00000623    up          4.000e-05           P1 (1)
500/1   -7.782309         0.064236          501.426274   19.263286            30.288697     0.00000033    up          7.710e-08           P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/cf03e356-d893-4d8d-976f-ca027f7474a8/Cs2Ti2Al2O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/cf03e356-d893-4d8d-976f-ca027f7474a8/Cs2Ti2Al2O8/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
    2000 |        4 |        0 |        4
    2400 |        0 |        4 |        4
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2197.14 K
Uncertainty = 107.53 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/cf03e356-d893-4d8d-976f-ca027f7474a8/Cs2Ti2Al2O8/Dir_lammps/cost_table.out
Collected 30 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 12
Total log files (incl. subruns)  = 30
Total wall time                 = 2:11:49
Total seconds                  = 7909
Total GPU hours                = 2.20
====================================

=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 2197.144391594243
STD_LMP = 107.53035207765839
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -7.48063058
  PBE_energy_eV_per_atom = -7.05619975
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -7.37001011
  PBE_energy_eV_per_atom = -6.93980582
DH_LMP_raw_PBE = 0.11062047 eV/atom
DH_LMP_PBE = -0.00385675 eV/atom
DH_PBE = 0.00191671 eV/atom
Cp_solid_PBE = 2.03047866e-04 eV/atom/K
Cp_liquid_PBE = 3.69338225e-04 eV/atom/K
Cp_avg_PBE = 2.86193046e-04 eV/atom/K
DeltaT_PBE = 400.00 K
DH_raw_PBE = 0.11639393 eV/atom
MT_PBE = -1091.92726713 K
Submitted POSCAR 
Cs2 Ti2 Al2 O8
1.0
  -2.9108200000000002    4.5810120000000003    5.0722440000000004
   2.9108200000000002   -4.5810120000000003    5.0722440000000004
   2.9108200000000002    4.5810120000000003   -5.0722440000000004
Cs Ti Al O
2 2 2 8
direct
   0.4515070000000000    0.9515070000000000    0.5000000000000000 Cs
   0.0483340000000000    0.0483340000000000    0.0000000000000000 Cs
   0.4693010000000000    0.6685470000000000    0.8007530000000000 Ti
   0.8677940000000000    0.6685470000000000    0.1992470000000000 Ti
   0.6426880000000000    0.3307850000000000    0.3119030000000000 Al
   0.0188820000000000    0.3307850000000000    0.6880970000000000 Al
   0.0192810000000000    0.4965650000000000    0.0120170000000000 O
   0.0192810000000000    0.0072630000000000    0.5227150000000000 O
   0.4845480000000000    0.4965650000000000    0.4772850000000000 O
   0.4845480000000000    0.0072630000000000    0.9879829999999999 O
   0.7477040000000000    0.4967630000000000    0.2509400000000000 O
   0.2458230000000000    0.4967630000000000    0.7490599999999999 O
   0.8249260000000000    0.3249260000000000    0.5000000000000000 O
   0.6753860000000000    0.6753860000000000    0.0000000000000000 O

Returned Output Files

No output files have been received yet.