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Job a78b1e3d-eb65-4e10-a96f-8b395e8e0f2e

Job Information

Name
La2O3
MLP
Allegro-OAM-L
Space group
Space group: tol=0.02: P1 (1) tol=0.05: P1 (1) tol=0.1: P1 (1) tol=0.2: P1 (1) tol=0.5: None tol=1.0: None Symmetrized lattice: [[1.20197830e+01 0.00000000e+00 0.00000000e+00] [7.35999440e-16 1.20197830e+01 0.00000000e+00] [1.47199879e-15 1.47199879e-15 2.40395645e+01]]
Materials Project
unnamed_structure
Status
Completed
Worker
sc029-2896265
Created
20260730 10:35:18
Updated
20260813 15:44:42

Melting Temperature

uMLIP: 2198 +/- 108 K
PBE Correction: 2153 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       -10.934900695530416     
   1.8000000000000001E-015   10.934900695530416        5.9999999999999999E-016
   10.934900695530416        0.0000000000000000        5.9999999999999999E-016
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    10.935    10.935    10.935    90.000    90.000    90.000
In UNIT-cell, number of atoms:    4    6 total:    10
Inverse Matrix is:
   5.0178949331118816E-018  -0.0000000000000000        9.1450304656972778E-002
   5.0178949331118809E-018   9.1450304656972778E-002  -1.5053684799335644E-017
  -9.1450304656972778E-002   0.0000000000000000        0.0000000000000000     
In SUPER-cell, number of atoms:   32   48 total:   80
POSCAR_STRCT atoms = 80
Accepted radius = 11 with 80 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/a78b1e3d-eb65-4e10-a96f-8b395e8e0f2e/La4O6/Dir_lammps
['La', 'O']
elements: ['La', 'O']
counts: [32, 48]
solid atom IDs: 1:80
liquid atom IDs: 81:160
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 = 49157.900000
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 24533.133650
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 5263.609070
New scale = 1.03
==============================
Iteration 4
Current scale = 1.03
Pressure = -12320.629038
Step reduced to 0.005
New scale = 1.0250000000000001
==============================
Iteration 5
Current scale = 1.0250000000000001
Pressure = -5125.376224
New scale = 1.0200000000000002
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 16504.099400
New scale = 1.0300000000000002
==============================
Iteration 2
Current scale = 1.0300000000000002
Pressure = 616.436494
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 13467.237160
New scale = 1.0400000000000003
==============================
Iteration 2
Current scale = 1.0400000000000003
Pressure = -5497.682190
Step reduced to 0.005
New scale = 1.0350000000000004
==============================
Iteration 3
Current scale = 1.0350000000000004
Pressure = 10149.481200
Step reduced to 0.0025
New scale = 1.0375000000000003
==============================
Iteration 4
Current scale = 1.0375000000000003
Pressure = 3059.049780
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0375000000000003
==============================
Iteration 1
Current scale = 1.0375000000000003
Pressure = 19767.230000
New scale = 1.0475000000000003
==============================
Iteration 2
Current scale = 1.0475000000000003
Pressure = 8789.134830
New scale = 1.0575000000000003
==============================
Iteration 3
Current scale = 1.0575000000000003
Pressure = -75.660260
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/a78b1e3d-eb65-4e10-a96f-8b395e8e0f2e/La4O6/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/a78b1e3d-eb65-4e10-a96f-8b395e8e0f2e/La4O6/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 = 6636.56 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6632.7458837882914
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: 1.0575000000000003
==============================
Iteration 1
Current scale = 1.0575000000000003
Pressure = 8564.993130
New scale = 1.0675000000000003
==============================
Iteration 2
Current scale = 1.0675000000000003
Pressure = -1645.561840
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/a78b1e3d-eb65-4e10-a96f-8b395e8e0f2e/La4O6/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/a78b1e3d-eb65-4e10-a96f-8b395e8e0f2e/La4O6/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 = 10809.77 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10794.228271884531
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: 1.0575000000000003
==============================
Iteration 1
Current scale = 1.0575000000000003
Pressure = -2025.129183
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/a78b1e3d-eb65-4e10-a96f-8b395e8e0f2e/La4O6/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/a78b1e3d-eb65-4e10-a96f-8b395e8e0f2e/La4O6/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 = 10844.01 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2049.8939384000000 10859.580360372494
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: 1.0575000000000003
==============================
Iteration 1
Current scale = 1.0575000000000003
Pressure = -1793.664205
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0575000000000003
==============================
Iteration 1
Current scale = 1.0575000000000003
Pressure = 96.421270
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0575000000000003
==============================
Iteration 1
Current scale = 1.0575000000000003
Pressure = -5815.106460
Step reduced to 0.005
New scale = 1.0525000000000004
==============================
Iteration 2
Current scale = 1.0525000000000004
Pressure = -3689.882480
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: 1.0575000000000003
==============================
Iteration 1
Current scale = 1.0575000000000003
Pressure = 4904.299023
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0575000000000003
==============================
Iteration 1
Current scale = 1.0575000000000003
Pressure = 8145.955900
New scale = 1.0675000000000003
==============================
Iteration 2
Current scale = 1.0675000000000003
Pressure = -5918.923300
Step reduced to 0.005
New scale = 1.0625000000000004
==============================
Iteration 3
Current scale = 1.0625000000000004
Pressure = -1271.372410
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0625000000000004
==============================
Iteration 1
Current scale = 1.0625000000000004
Pressure = -6526.684552
Step reduced to 0.005
New scale = 1.0575000000000006
==============================
Iteration 2
Current scale = 1.0575000000000006
Pressure = 1041.830630
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/a78b1e3d-eb65-4e10-a96f-8b395e8e0f2e/La4O6/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/a78b1e3d-eb65-4e10-a96f-8b395e8e0f2e/La4O6/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          = 2197.35 K
Uncertainty = 107.19 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2197.6670028472827 107.49952458352159
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   2197.6670028472827        107.49952458352159     
 possibilities:
 current fit
           0   2197.6670028472827        107.49952458352159     
 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  -8.221458         0.127313          991.132633   19.369435            3180.253913    -0.00000230   down        9.620e-08           P1 (1)
1500/1  -8.175765         0.195518          1522.109460  19.566255            1863.035195    -0.00000943   down        4.480e-08           P1 (1)
2000/1  -7.988354         0.256685          1998.288405  21.034963            -10293.456110  -0.00001619   down        1.350e-06           P1 (1)
2000/2  -8.020983         0.253188          1971.066980  20.292637            2618.341253    -0.00000707   down        6.820e-08           P1 (1)
2000/3  -7.989265         0.256124          1993.926400  20.996399            -11287.834397  -0.00001145   down        1.880e-06           P1 (1)
2000/4  -8.039477         0.259557          2020.653225  20.507333            -7154.192265   -0.00001369   down        1.640e-08           P1 (1)
2400/1  -7.808694         0.308810          2404.085390  21.876979            -2963.237788   0.00000225    up          1.520e-05           P1 (1)
2400/2  -7.821050         0.306101          2382.992780  21.589690            -3685.505891   0.00000153    up          1.740e-05           P1 (1)
2400/3  -7.838066         0.304621          2371.469930  21.720908            1966.862346    0.00000231    up          2.920e-05           P1 (1)
2400/4  -7.808877         0.310136          2414.406300  21.791248            2144.951305    0.00000814    up          2.460e-05           P1 (1)
2800/1  -7.730347         0.365408          2844.697225  22.374821            2086.881435    0.00000038    up          7.780e-05           P1 (1)
500/1   -8.280336         0.064366          501.089195   19.192979            -1531.266833   -0.00000172   down        3.140e-09           P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/a78b1e3d-eb65-4e10-a96f-8b395e8e0f2e/La4O6/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/a78b1e3d-eb65-4e10-a96f-8b395e8e0f2e/La4O6/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          = 2197.52 K
Uncertainty = 107.35 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/a78b1e3d-eb65-4e10-a96f-8b395e8e0f2e/La4O6/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                 = 7:40:23
Total seconds                  = 27623
Total GPU hours                = 7.67
====================================

=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 2197.5179476416442
STD_LMP = 107.34681699197414
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -8.00905766
  PBE_energy_eV_per_atom = -7.99630882
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -7.81007875
  PBE_energy_eV_per_atom = -7.79982389
DH_LMP_raw_PBE = 0.19897891 eV/atom
DH_LMP_PBE = 0.12365758 eV/atom
DH_PBE = 0.12116360 eV/atom
Cp_solid_PBE = 1.71266031e-04 eV/atom/K
Cp_liquid_PBE = 2.05340625e-04 eV/atom/K
Cp_avg_PBE = 1.88303328e-04 eV/atom/K
DeltaT_PBE = 400.00 K
DH_raw_PBE = 0.19648493 eV/atom
MT_PBE = 2153.19754718 K
Submitted POSCAR 
La4 O6
1.0
   5.4674503477652081    0.0000000000000000    0.0000000000000003
   0.0000000000000009    5.4674503477652081    0.0000000000000003
   0.0000000000000000    0.0000000000000000    5.4674503477652081
La O
4 6
direct
   0.0000000000000000    0.0000000000000000    0.0000000000000000 
   0.0000000000000000    0.5000000000000000    0.5000000000000000 
   0.5000000000000000    0.0000000000000000    0.5000000000000000 
   0.5000000000000000    0.5000000000000000    0.0000000000000000 
   0.7500000000000000    0.2500000000000000    0.2500000000000000 
   0.2500000000000000    0.2500000000000000    0.2500000000000000 
   0.7500000000000000    0.7500000000000000    0.7500000000000000 
   0.7500000000000000    0.7500000000000000    0.2500000000000000 
   0.7500000000000000    0.2500000000000000    0.7500000000000000 
   0.2500000000000000    0.7500000000000000    0.2500000000000000

Returned Output Files

No output files have been received yet.