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Job 1f435ec6-72a0-463c-b857-d64d447f6d73

Job Information

Name
SiO2
MLP
Allegro-OAM-L
Space group
P4_12_12 (92)
Materials Project
mp-6945
Status
Completed
Worker
dt-login02.delta.ncsa.illinois.edu-678205
Created
20260605 09:49:56
Updated
20261015 15:09:05

Melting Temperature

uMLIP: 3399 +/- 108 K
The fit figure below shows the trajectory counts at each temperature and the MPFit result.

Melting Temperature Fit

Download MPFit Figure
MPFit

Melting Thermodynamics

Method / sample set ΔH ΔS estimate
uMLIP (PBE sample set)
— eV/atom
— kJ/mol of atoms
— eV/(atom K)
— J/(mol of atoms K)
PBE
— eV/atom
— kJ/mol of atoms
— eV/(atom K)
— J/(mol of atoms K)
uMLIP (R2SCAN sample set)
— eV/atom
— kJ/mol of atoms
— eV/(atom K)
— J/(mol of atoms K)
R2SCAN
— eV/atom
— kJ/mol of atoms
— eV/(atom K)
— J/(mol of atoms K)

ΔH is the liquid-minus-solid value reported by the existing correction workflow. Each uMLIP row uses the sample set matched to that DFT method. Uncertainties are standard errors; — means unavailable.

ΔS is estimated as ΔHuMLIP/Tm,uMLIP. Its propagated uncertainty assumes these two quantities are independent. The current PBE/R2SCAN correction inherits this entropy estimate; it is not an independently calculated DFT entropy.

Reported heat-capacity estimates

Sample set Cp,solid Cp,liquid
uMLIP (PBE sample set)
— J/(mol of atoms K)
— eV/(atom K)
— J/(mol of atoms K)
— eV/(atom K)
uMLIP (R2SCAN sample set)
— J/(mol of atoms K)
— eV/(atom K)
— J/(mol of atoms K)
— eV/(atom K)

Values reported in SLUSCHI.out by the correction workflow. These are uMLIP potential-energy–temperature slopes for the PBE/R2SCAN sample sets, not full thermodynamic heat capacities or independent DFT heat capacities. The workflow may substitute the other phase's slope when one is unavailable. Uncertainties are not reported; — means unavailable.

uMLIP volumes at melting

Vsolid [ų/atom] Vliquid [ų/atom] ΔV [ų/atom]
— — —
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        13.867852839999999     
   4.9926472100000003        9.9852944200000007        0.0000000000000000     
  -9.9852944200000007        4.9926472100000003        0.0000000000000000     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    13.868    11.164    11.164    90.000    90.000    90.000
In UNIT-cell, number of atoms:    4    8 total:    12
Inverse Matrix is:
   0.0000000000000000        4.0058908949026265E-002  -8.0117817898052529E-002
  -0.0000000000000000        8.0117817898052529E-002   4.0058908949026265E-002
   7.2109216295952572E-002  -0.0000000000000000        0.0000000000000000     
In SUPER-cell, number of atoms:   40   80 total:  120
POSCAR_STRCT atoms = 120
Accepted radius = 11 with 120 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/1f435ec6-72a0-463c-b857-d64d447f6d73/Si4O8/Dir_lammps
['Si', 'O']
elements: ['Si', 'O']
counts: [40, 80]
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 = 17282.589670
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 9264.233050
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 1136.461827
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 4304.896140
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 13358.298400
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = 3697.502792
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 2487.418140
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/1f435ec6-72a0-463c-b857-d64d447f6d73/Si4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/1f435ec6-72a0-463c-b857-d64d447f6d73/Si4O8/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 = 6603.26 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6625.9265086375090
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: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -5309.202870
Step reduced to 0.005
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = 8118.670550
Step reduced to 0.0025
New scale = 1.0275
==============================
Iteration 3
Current scale = 1.0275
Pressure = -2392.410339
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/1f435ec6-72a0-463c-b857-d64d447f6d73/Si4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/1f435ec6-72a0-463c-b857-d64d447f6d73/Si4O8/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 = 9729.54 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9760.2411624148517
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: 1.0275
==============================
Iteration 1
Current scale = 1.0275
Pressure = 2951.098871
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/1f435ec6-72a0-463c-b857-d64d447f6d73/Si4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/1f435ec6-72a0-463c-b857-d64d447f6d73/Si4O8/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 = 14285.97 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14295.659763000580
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: 1.0275
==============================
Iteration 1
Current scale = 1.0275
Pressure = 2693.481880
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/1f435ec6-72a0-463c-b857-d64d447f6d73/Si4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/1f435ec6-72a0-463c-b857-d64d447f6d73/Si4O8/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 6
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
    3200 |        1 |        0 |        1
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3278.76 K
Uncertainty = 13754.15 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3278.7642790000000 13786.337214842921
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 1 0 1
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.0275
==============================
Iteration 1
Current scale = 1.0275
Pressure = 5943.205890
New scale = 1.0375
==============================
Iteration 2
Current scale = 1.0375
Pressure = -7666.536730
Step reduced to 0.005
New scale = 1.0325000000000002
==============================
Iteration 3
Current scale = 1.0325000000000002
Pressure = 5930.929691
Step reduced to 0.0025
New scale = 1.0350000000000001
==============================
Iteration 4
Current scale = 1.0350000000000001
Pressure = 4122.332360
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = -610.023340
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = -5574.531671
Step reduced to 0.005
New scale = 1.0300000000000002
==============================
Iteration 2
Current scale = 1.0300000000000002
Pressure = -516.667180
Converged!
Now running full trajectory...
Completed!
==============================
3600, 3600, 4
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1100 ...
Using scale from current temperature folder: 1.0275
==============================
Iteration 1
Current scale = 1.0275
Pressure = 11528.479990
New scale = 1.0375
==============================
Iteration 2
Current scale = 1.0375
Pressure = 3540.897650
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0375
==============================
Iteration 1
Current scale = 1.0375
Pressure = -5117.749884
Step reduced to 0.005
New scale = 1.0325000000000002
==============================
Iteration 2
Current scale = 1.0325000000000002
Pressure = -3368.244300
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0325000000000002
==============================
Iteration 1
Current scale = 1.0325000000000002
Pressure = 4115.929220
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/1f435ec6-72a0-463c-b857-d64d447f6d73/Si4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/1f435ec6-72a0-463c-b857-d64d447f6d73/Si4O8/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 9
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
    2800 |        1 |        0 |        1
    3200 |        4 |        0 |        4
    3600 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3398.98 K
Uncertainty = 107.71 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3399.0411410453189 107.82340182243081
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 4 0 4
3600 0 4 4
 current fit
           1   3399.0411410453189        107.82340182243081     
 possibilities:
 current fit
           0   3399.0411410453189        107.82340182243081     
 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  -7.782680         0.128430          997.732688   16.502284            -7101.896658  0.00000034    up          1.660e-07              
1500/1  -7.718362         0.192146          1492.726695  16.286600            -3618.516624  -0.00000021   down        1.730e-07              
2000/1  -7.623065         0.257530          2000.671560  16.134591            -1308.077143  -0.00000084   down        9.240e-10              
2800/1  -7.534951         0.356504          2769.575840  16.042232            229.243932    -0.00001533   down        6.340e-08              
3200/1  -7.373438         0.411566          3197.338845  15.705357            -4750.926961  -0.00000668   down        1.020e-06              
3200/2  -7.372933         0.407997          3169.610935  15.826764            -56.761198    -0.00000374   down        7.690e-08              
3200/3  -7.401594         0.407080          3162.487670  15.753000            -3557.747384  -0.00000298   down        3.190e-08              
3200/4  -7.414524         0.411932          3200.179020  16.035245            190.304799    -0.00000224   down        1.490e-07              
3600/1  -7.210098         0.463502          3600.814425  16.219251            6585.564669   -0.00000287   down        7.680e-06              
3600/2  -7.246113         0.474498          3686.232985  16.418766            3564.266230   -0.00000757   down        9.100e-06              
3600/3  -7.255366         0.467705          3633.461695  16.147429            -993.202698   0.00001330    up          7.440e-06              
3600/4  -7.190408         0.463196          3598.430660  16.118569            2000.457147   -0.00000965   down        5.670e-06              
500/1   -7.846657         0.064641          502.180184   16.547065            -5680.939771  0.00000009    up          1.300e-07              
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/1f435ec6-72a0-463c-b857-d64d447f6d73/Si4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/1f435ec6-72a0-463c-b857-d64d447f6d73/Si4O8/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 9
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
    2800 |        1 |        0 |        1
    3200 |        4 |        0 |        4
    3600 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3398.48 K
Uncertainty = 107.82 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/1f435ec6-72a0-463c-b857-d64d447f6d73/Si4O8/Dir_lammps/cost_table.out
Collected 37 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 13
Total log files (incl. subruns)  = 37
Total wall time                 = 9:50:29
Total seconds                  = 35429
Total GPU hours                = 9.84
====================================
Submitted POSCAR 
Si4 O8
1.0
   4.9926472100000003    0.0000000000000000    0.0000000000000000
  -0.0000000000000000    4.9926472100000003   -0.0000000000000000
   0.0000000000000000    0.0000000000000000    6.9339264199999997
Si O
4 8
direct
   0.6986584000000000    0.6986584000000000    0.5000000000000000 Si
   0.8013416000000000    0.1986583999999990    0.7500000000000000 Si
   0.1986583999999990    0.8013416000000000    0.2500000000000000 Si
   0.3013416000000000    0.3013416000000000   -0.0000000000000000 Si
   0.8935685900000000    0.7613864500000000    0.3201084900000000 O
   0.1064314100000000    0.2386135500000000    0.8201084900000000 O
   0.7613864500000000    0.8935685900000000    0.6798915100000000 O
   0.2613854500000000    0.6064314100000000    0.0701084900000000 O
   0.2386135500000000    0.1064314100000000    0.1798915100000000 O
   0.3935685900000000    0.7386135500000001    0.4298915100000000 O
   0.6064314100000000    0.2613854500000000    0.9298915100000000 O
   0.7386135500000001    0.3935685900000000    0.5701084900000000 O

Returned Output Files

No output files have been received yet.