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Job ece45505-b933-4bea-9a64-f82ad01f8b6a

Job Information

Name
BaCl2O6
MLP
MatterSim-v1.0.0-5M
Space group
Fdd2 (43)
Materials Project
mp-aaaabqeq
Status
Completed
Worker
sc032-3979191
Created
20260912 17:16:34
Updated
20260919 20:52:01

Melting Temperature

uMLIP: 812 +/- 35 K
PBE-corrected MT: 920 ± 42 K
R2SCAN-corrected MT: 1189 ± 55 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 = 14
*** Generate a supercell from the current unitcell ***
The supercell is:
   3.3328913800000000        5.8812680300000002        11.624864060000000     
 -0.23755283000000027        11.574272790000000       -5.7875663799999995     
  -13.560333340000000        5.8146499999999997E-002   3.8583775600000001     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    13.447    12.943    14.099    95.799    90.000    90.000
In UNIT-cell, number of atoms:    2    4   12 total:    18
Inverse Matrix is:
   1.8430560387567012E-002  -9.0182482628912500E-003  -6.9056608733721297E-002
   3.2522856469412144E-002   6.9838573974862303E-002   6.7700988454453478E-003
   6.4284391137893096E-002  -3.2747267281253482E-002   1.6373646100167363E-002
In SUPER-cell, number of atoms:   16   32   96 total:  144
POSCAR_STRCT atoms = 144
Accepted radius = 14 with 144 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/ece45505-b933-4bea-9a64-f82ad01f8b6a/Ba2Cl4O12/Dir_lammps
['Ba', 'Cl', 'O']
elements: ['Ba', 'Cl', 'O']
counts: [16, 32, 96]
solid atom IDs: 1:144
liquid atom IDs: 145:288
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 = 21656.306100
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 14407.745760
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 7940.243470
New scale = 1.03
==============================
Iteration 4
Current scale = 1.03
Pressure = 2927.349128
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 19328.815800
New scale = 1.04
==============================
Iteration 2
Current scale = 1.04
Pressure = 16971.205010
New scale = 1.05
==============================
Iteration 3
Current scale = 1.05
Pressure = 10342.526290
New scale = 1.06
==============================
Iteration 4
Current scale = 1.06
Pressure = 4914.012050
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 17494.199400
New scale = 1.07
==============================
Iteration 2
Current scale = 1.07
Pressure = 14339.703720
New scale = 1.08
==============================
Iteration 3
Current scale = 1.08
Pressure = 7572.589540
New scale = 1.09
==============================
Iteration 4
Current scale = 1.09
Pressure = 4945.111100
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.09
==============================
Iteration 1
Current scale = 1.09
Pressure = 14975.237080
New scale = 1.1
==============================
Iteration 2
Current scale = 1.1
Pressure = 11952.499260
New scale = 1.11
==============================
Iteration 3
Current scale = 1.11
Pressure = 10521.478370
New scale = 1.12
==============================
Iteration 4
Current scale = 1.12
Pressure = 10218.276800
New scale = 1.1300000000000001
==============================
Iteration 5
Current scale = 1.1300000000000001
Pressure = 5254.921150
New scale = 1.1400000000000001
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/ece45505-b933-4bea-9a64-f82ad01f8b6a/Ba2Cl4O12/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ece45505-b933-4bea-9a64-f82ad01f8b6a/Ba2Cl4O12/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 1
liquid = 3
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 507.78 K
Uncertainty = 8272.59 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 507.78007199999996 8273.3168774102633
500 1 0 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 750.00000000000000 K
750, 750, 1
Adaptive temp step = 100
750
Start running job (temp, id) 750 1000 ...
Using closest available scale or default: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 10498.312570
New scale = 1.04
==============================
Iteration 2
Current scale = 1.04
Pressure = 4988.123370
Converged!
Now running full trajectory...
Completed!
==============================

=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 811.9196207351123
STD_LMP = 34.0901956376131
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -4.55386111
  PBE_energy_eV_per_atom = -4.53524630
  N_solid_PBE = 4
  SEM_lammps_solid_PBE = 3.86260490e-03 eV/atom
  SEM_PBE_solid = 5.02752582e-03 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -4.50551771
  PBE_energy_eV_per_atom = -4.48048292
  N_liquid_PBE = 4
  SEM_lammps_liquid_PBE = 2.49247417e-03 eV/atom
  SEM_PBE_liquid = 2.32946347e-03 eV/atom
DH_LMP_raw_PBE = 0.04834340 eV/atom
DH_LMP_PBE = 0.04834340 eV/atom
DH_PBE = 0.05476338 eV/atom
STD_DH_LMP_PBE = 4.59697118e-03 eV/atom
STD_DH_PBE = 5.54097608e-03 eV/atom
COV_DH_PBE_LMP = 2.51135264e-05 (eV/atom)^2
DH_raw_PBE = 0.05476338 eV/atom
MT_PBE = 919.74214458 K
STD_PBE = 41.85180189 K

=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 811.9196207351123
STD_LMP = 34.0901956376131
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -4.55386111
  R2SCAN_energy_eV_per_atom = -8.91276686
  N_solid_R2SCAN = 4
  SEM_lammps_solid_R2SCAN = 3.86260490e-03 eV/atom
  SEM_R2SCAN_solid = 5.27297060e-03 eV/atom
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -4.50551771
  R2SCAN_energy_eV_per_atom = -8.84194518
  N_liquid_R2SCAN = 4
  SEM_lammps_liquid_R2SCAN = 2.49247417e-03 eV/atom
  SEM_R2SCAN_liquid = 3.04835344e-03 eV/atom
DH_LMP_raw_R2SCAN = 0.04834340 eV/atom
DH_LMP_R2SCAN = 0.04834340 eV/atom
DH_R2SCAN = 0.07082168 eV/atom
STD_DH_LMP_R2SCAN = 4.59697118e-03 eV/atom
STD_DH_R2SCAN = 6.09070420e-03 eV/atom
COV_DH_R2SCAN_LMP = 2.74729241e-05 (eV/atom)^2
DH_raw_R2SCAN = 0.07082168 eV/atom
MT_R2SCAN = 1189.43864471 K
STD_R2SCAN = 55.18694218 K
=== DFT corrections end ===
Wrote /data/qhong7/qhong7/sluschi_auto/ece45505-b933-4bea-9a64-f82ad01f8b6a/Ba2Cl4O12/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ece45505-b933-4bea-9a64-f82ad01f8b6a/Ba2Cl4O12/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 3
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
     750 |        1 |        0 |        1
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 759.09 K
Uncertainty = 8247.53 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 759.09489150000002 8243.3329445627496
500 1 0 1
750 1 0 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 875.00000000000000 K
875, 875, 1
Adaptive temp step = 100
875
Start running job (temp, id) 875 1000 ...
Using closest available scale or default: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 9950.845620
New scale = 1.05
==============================
Iteration 2
Current scale = 1.05
Pressure = 5290.446510
New scale = 1.06
==============================
Iteration 3
Current scale = 1.06
Pressure = 2172.526070
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/ece45505-b933-4bea-9a64-f82ad01f8b6a/Ba2Cl4O12/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ece45505-b933-4bea-9a64-f82ad01f8b6a/Ba2Cl4O12/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 4
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
     750 |        1 |        0 |        1
     875 |        0 |        1 |        1
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 758.85 K
Uncertainty = 3300.30 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 758.84672341199996 3295.1868654193618
500 1 0 1
750 1 0 1
875 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
750, 750, 4
Adaptive temp step = 100
750
Start running job (temp, id) 750 1100 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 4700.885440
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 750 1200 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 7871.925030
New scale = 1.05
==============================
Iteration 2
Current scale = 1.05
Pressure = 3340.565970
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 750 1300 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 1221.443660
Converged!
Now running full trajectory...
Completed!
==============================
875, 875, 4
Adaptive temp step = 100
875
Start running job (temp, id) 875 1100 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 925.079810
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1200 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 3689.755950
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1300 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 2397.454550
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/ece45505-b933-4bea-9a64-f82ad01f8b6a/Ba2Cl4O12/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ece45505-b933-4bea-9a64-f82ad01f8b6a/Ba2Cl4O12/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 7
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
     750 |        4 |        0 |        4
     875 |        0 |        4 |        4
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 811.87 K
Uncertainty = 34.20 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 811.88914578942615 34.047036296608127
500 1 0 1
750 4 0 4
875 0 4 4
1000 0 1 1
1500 0 1 1
2000 0 1 1
 current fit
           1   811.88914578942615        34.047036296608127     
 possibilities:
 current fit
           0   811.88914578942615        34.047036296608127     
 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  -4.491609         0.127691          991.304342   23.201280            6773.363945   0.00000085    up          1.100e-05           P1 (1)
1500/1  -4.426257         0.193737          1504.035650  25.563659            10085.121080  -0.00000179   down        4.600e-05           P1 (1)
2000/1  -4.367201         0.254939          1979.169185  28.459370            9225.449765   -0.00000385   down        1.390e-04           P1 (1)
500/1   -4.607141         0.064428          500.173015   20.596298            1165.087100   -0.00000045   down        1.610e-06           P1 (1)
750/1   -4.558941         0.096086          745.941288   21.703450            852.770912    0.00000008    up          1.050e-06           P1 (1)
750/2   -4.551489         0.095823          743.900106   21.995778            2798.991425   0.00000150    up          5.880e-07           P1 (1)
750/3   -4.553641         0.095803          743.747876   22.211263            3746.176475   0.00000151    up          2.330e-06           P1 (1)
750/4   -4.558622         0.096467          748.898006   21.920677            1734.873261   0.00000018    up          1.550e-06           P1 (1)
875/1   -4.519424         0.110672          859.180456   22.372452            3552.598324   0.00000169    up          1.650e-05           P1 (1)
875/2   -4.517736         0.110238          855.808658   22.843307            3921.572927   0.00000168    up          1.050e-05           P1 (1)
875/3   -4.501576         0.112895          876.436142   23.164392            4574.681500   0.00000027    up          1.300e-05           P1 (1)
875/4   -4.511433         0.111786          867.831213   22.924573            4786.484065   0.00000239    up          8.490e-06           P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/ece45505-b933-4bea-9a64-f82ad01f8b6a/Ba2Cl4O12/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ece45505-b933-4bea-9a64-f82ad01f8b6a/Ba2Cl4O12/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 7
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
     750 |        4 |        0 |        4
     875 |        0 |        4 |        4
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 811.92 K
Uncertainty = 34.09 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/ece45505-b933-4bea-9a64-f82ad01f8b6a/Ba2Cl4O12/Dir_lammps/cost_table.out
Collected 41 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 12
Total log files (incl. subruns)  = 41
Total wall time                 = 1:22:05
Total seconds                  = 4925
Total GPU hours                = 1.37
====================================
Submitted POSCAR 
Ba2 Cl4 O12
1.0
   6.7801666699999998   -0.0290732500000000   -1.9291887800000000
  -3.5088597500000001    5.8016730200000000   -1.9291887999999999
   0.0307922300000000    0.0543341300000000    7.7416208199999996
Ba Cl O
2 4 12
direct
   0.0003030900000000    0.0003030900000000    0.0000000000000000 Ba
   0.7503030900000000    0.2503030900000000    0.5000000000000000 Ba
   0.6193240700000000    0.2208036700000000    0.9595609800000000 Cl
   0.2612426900000000    0.6597630900000000    0.0404390200000000 Cl
   0.9708036700000000    0.8693240700000000    0.4595609800000000 Cl
   0.4097630900000000    0.5112426900000000    0.5404390200000000 Cl
   0.7195744300000000    0.1550111700000000    0.1141615500000000 O
   0.0408496200000000    0.6054128800000000    0.8858384500000001 O
   0.9050111700000000    0.9695744300000000    0.6141615499999999 O
   0.3554128800000000    0.2908496200000000    0.3858384500000000 O
   0.8526793600000000    0.8970452200000000    0.2842805000000000 O
   0.6127647200000000    0.5683988600000000    0.7157195000000000 O
   0.6470452200000000    0.1026793600000000    0.7842805000000000 O
   0.3183988600000000    0.8627647200000000    0.2157195000000000 O
   0.3711311200000000    0.1110387600000000    0.9051068600000000 O
   0.2059309000000000    0.4660242600000000    0.0948931400000000 O
   0.8610387600000000    0.6211311200000000    0.4051068600000000 O
   0.2160242600000000    0.4559309000000000    0.5948931400000000 O

Returned Output Files

No output files have been received yet.