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Job 15b188f5-c764-41ea-ade8-bc81ca94d32d

Job Information

Name
CaO
MLP
MatterSim-v1.0.0-5M
Space group
Fm-3m (225)
Materials Project
mp-aaaaadwf
Status
Completed
Worker
sc046-949877
Created
20260810 12:02:04
Updated
20260919 20:49:46

Melting Temperature

uMLIP: 2599 +/- 109 K
PBE-corrected MT: 2591 ± 109 K
R2SCAN-corrected MT: 2952 ± 124 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:
   6.8687330800000002        2.7753876100000001       -8.4978502599999999     
   7.8499806700000008       -2.7753876100000001        6.7982802299999996     
 -0.98124756999999985       -11.101550440000000       -5.0987101800000003     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.274    10.749    12.256    95.032    87.604    95.471
In UNIT-cell, number of atoms:    1    1 total:     2
Inverse Matrix is:
   6.0890267440713533E-002   7.3709270902046709E-002  -3.2047508653332939E-003
   2.2661008480722791E-002  -2.9459310806008242E-002  -7.7047428306992641E-002
  -6.1058727529569465E-002   4.9957140706011371E-002  -2.7753967058895213E-002
In SUPER-cell, number of atoms:   53   53 total:  106
POSCAR_STRCT atoms = 106
Accepted radius = 11 with 106 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/15b188f5-c764-41ea-ade8-bc81ca94d32d/CaO/Dir_lammps
['Ca', 'O']
elements: ['Ca', 'O']
counts: [53, 53]
solid atom IDs: 1:106
liquid atom IDs: 107:212
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 = 13388.656000
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -11989.652600
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = 145.125669
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 = 20365.036500
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -5617.362913
Step reduced to 0.005
New scale = 1.0100000000000002
==============================
Iteration 3
Current scale = 1.0100000000000002
Pressure = 6768.648660
Step reduced to 0.0025
New scale = 1.0125000000000002
==============================
Iteration 4
Current scale = 1.0125000000000002
Pressure = 428.581369
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0125000000000002
==============================
Iteration 1
Current scale = 1.0125000000000002
Pressure = 36568.891900
New scale = 1.0225000000000002
==============================
Iteration 2
Current scale = 1.0225000000000002
Pressure = 15780.955274
New scale = 1.0325000000000002
==============================
Iteration 3
Current scale = 1.0325000000000002
Pressure = -858.390090
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0325000000000002
==============================
Iteration 1
Current scale = 1.0325000000000002
Pressure = 35370.888600
New scale = 1.0425000000000002
==============================
Iteration 2
Current scale = 1.0425000000000002
Pressure = 17861.664030
New scale = 1.0525000000000002
==============================
Iteration 3
Current scale = 1.0525000000000002
Pressure = 4901.168120
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/15b188f5-c764-41ea-ade8-bc81ca94d32d/CaO/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/15b188f5-c764-41ea-ade8-bc81ca94d32d/CaO/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 = 6627.13 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6617.8151688077041
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: 1.0525000000000002
==============================
Iteration 1
Current scale = 1.0525000000000002
Pressure = 43701.701950
New scale = 1.0625000000000002
==============================
Iteration 2
Current scale = 1.0625000000000002
Pressure = 26160.717400
New scale = 1.0725000000000002
==============================
Iteration 3
Current scale = 1.0725000000000002
Pressure = 10609.950090
New scale = 1.0825000000000002
==============================
Iteration 4
Current scale = 1.0825000000000002
Pressure = 2248.371120
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/15b188f5-c764-41ea-ade8-bc81ca94d32d/CaO/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/15b188f5-c764-41ea-ade8-bc81ca94d32d/CaO/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 = 10797.52 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10795.277446239499
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: 1.0525000000000002
==============================
Iteration 1
Current scale = 1.0525000000000002
Pressure = 25780.241440
New scale = 1.0625000000000002
==============================
Iteration 2
Current scale = 1.0625000000000002
Pressure = 691.691233
Converged!
Now running full trajectory...

=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 2598.8642396667187
STD_LMP = 108.79462069558633
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -6.06654186
  PBE_energy_eV_per_atom = -6.04067006
  N_solid_PBE = 4
  SEM_lammps_solid_PBE = 1.23793474e-02 eV/atom
  SEM_PBE_solid = 1.23395266e-02 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -5.68719175
  PBE_energy_eV_per_atom = -5.66253031
  N_liquid_PBE = 4
  SEM_lammps_liquid_PBE = 3.67690941e-02 eV/atom
  SEM_PBE_liquid = 3.77634612e-02 eV/atom
DH_LMP_raw_PBE = 0.37935012 eV/atom
DH_LMP_PBE = 0.37935012 eV/atom
DH_PBE = 0.37813975 eV/atom
STD_DH_LMP_PBE = 3.87970943e-02 eV/atom
STD_DH_PBE = 3.97283642e-02 eV/atom
COV_DH_PBE_LMP = 1.54121448e-03 (eV/atom)^2
DH_raw_PBE = 0.37813975 eV/atom
MT_PBE = 2590.57220191 K
STD_PBE = 108.74430842 K

=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 2598.8642396667187
STD_LMP = 108.79462069558633
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -6.06654186
  R2SCAN_energy_eV_per_atom = -9.31607571
  N_solid_R2SCAN = 4
  SEM_lammps_solid_R2SCAN = 1.23793474e-02 eV/atom
  SEM_R2SCAN_solid = 1.38998444e-02 eV/atom
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -5.68719175
  R2SCAN_energy_eV_per_atom = -8.88517259
  N_liquid_R2SCAN = 4
  SEM_lammps_liquid_R2SCAN = 3.67690941e-02 eV/atom
  SEM_R2SCAN_liquid = 4.16462739e-02 eV/atom
DH_LMP_raw_R2SCAN = 0.37935012 eV/atom
DH_LMP_R2SCAN = 0.37935012 eV/atom
DH_R2SCAN = 0.43090312 eV/atom
STD_DH_LMP_R2SCAN = 3.87970943e-02 eV/atom
STD_DH_R2SCAN = 4.39046444e-02 eV/atom
COV_DH_R2SCAN_LMP = 1.70227591e-03 (eV/atom)^2
DH_raw_R2SCAN = 0.43090312 eV/atom
MT_R2SCAN = 2952.04522303 K
STD_R2SCAN = 124.05697912 K
=== DFT corrections end ===
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/15b188f5-c764-41ea-ade8-bc81ca94d32d/CaO/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/15b188f5-c764-41ea-ade8-bc81ca94d32d/CaO/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
    2400 |        1 |        0 |        1
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2452.14 K
Uncertainty = 10458.11 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2452.1437833000000 10442.617391517017
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 1 0 1
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
2400, 2400, 4
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1100 ...
Using scale from current temperature folder: 1.0625000000000002
==============================
Iteration 1
Current scale = 1.0625000000000002
Pressure = 14323.725410
New scale = 1.0725000000000002
==============================
Iteration 2
Current scale = 1.0725000000000002
Pressure = 1601.731710
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0725000000000002
==============================
Iteration 1
Current scale = 1.0725000000000002
Pressure = 3045.076860
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0725000000000002
==============================
Iteration 1
Current scale = 1.0725000000000002
Pressure = 1943.967564
Converged!
Now running full trajectory...
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0825000000000002
==============================
Iteration 1
Current scale = 1.0825000000000002
Pressure = 5965.784240
New scale = 1.0925000000000002
==============================
Iteration 2
Current scale = 1.0925000000000002
Pressure = -252.006013
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0925000000000002
==============================
Iteration 1
Current scale = 1.0925000000000002
Pressure = -491.086110
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0925000000000002
==============================
Iteration 1
Current scale = 1.0925000000000002
Pressure = 4035.748470
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/15b188f5-c764-41ea-ade8-bc81ca94d32d/CaO/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/15b188f5-c764-41ea-ade8-bc81ca94d32d/CaO/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
    2000 |        1 |        0 |        1
    2400 |        4 |        0 |        4
    2800 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2598.25 K
Uncertainty = 108.94 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2598.8317272219729 108.99796348518312
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 0 4 4
 current fit
           1   2598.8317272219729        108.99796348518312     
 possibilities:
 current fit
           0   2598.8317272219729        108.99796348518312     
 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  -6.301716         0.127996          994.916343   14.865280            -323.135589    -0.00000013   down        3.500e-08           P1 (1)
1500/1  -6.238092         0.195546          1519.982615  15.032796            10247.682950   -0.00000234   down        1.360e-07           P1 (1)
2000/1  -6.152008         0.254967          1981.857900  15.491384            9314.525350    -0.00000958   down        1.670e-07           P1 (1)
2400/1  -6.070547         0.310742          2415.397125  16.207090            -386.984133    -0.00001194   down        7.350e-08           P1 (1)
2400/2  -6.069121         0.311828          2423.841655  16.230554            -843.552780    -0.00001657   down        9.620e-08           P1 (1)
2400/3  -6.055676         0.310798          2415.830790  16.399482            -6421.428621   -0.00001746   down        8.690e-08           P1 (1)
2400/4  -6.043375         0.310376          2412.553735  16.598061            -11120.722413  -0.00001711   down        2.910e-07           P1 (1)
2800/1  -5.806689         0.367518          2856.720400  18.696099            -13636.682406  -0.00000657   down        1.360e-05           P1 (1)
2800/2  -5.681745         0.355899          2766.405470  18.962711            19191.851140   0.00001812    up          1.040e-04           P1 (1)
2800/3  -5.659958         0.359917          2797.632030  19.790060            10326.957005   0.00000601    up          8.780e-05           P1 (1)
2800/4  -5.660393         0.359346          2793.194255  19.923628            11376.495307   0.00000550    up          1.060e-04           P1 (1)
500/1   -6.372283         0.064297          499.779688   14.501708            534.345879     -0.00000010   down        1.430e-08           P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/15b188f5-c764-41ea-ade8-bc81ca94d32d/CaO/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/15b188f5-c764-41ea-ade8-bc81ca94d32d/CaO/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
    2000 |        1 |        0 |        1
    2400 |        4 |        0 |        4
    2800 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2598.86 K
Uncertainty = 108.79 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/15b188f5-c764-41ea-ade8-bc81ca94d32d/CaO/Dir_lammps/cost_table.out
Collected 39 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 12
Total log files (incl. subruns)  = 39
Total wall time                 = 1:20:48
Total seconds                  = 4848
Total GPU hours                = 1.35
====================================
Submitted POSCAR 
Ca1 O1
1.0
   2.9437427500000002    0.0000000000000000    1.6995700600000001
   0.9812475800000000    2.7753876100000001    1.6995700600000001
   0.0000000000000000   -0.0000000000000000    3.3991401099999998
Ca O
1 1
direct
  -0.0000000000000000   -0.0000000000000000    0.0000000000000000 Ca
   0.5000000000000000    0.5000000000000000    0.5000000000000000 O

Returned Output Files

No output files have been received yet.