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Job c3b1bc96-5026-4746-ab82-6e927e0ab605

Job Information

Name
PLaO4
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: [[1.18266289e+01 0.00000000e+00 0.00000000e+00] [8.38886473e-16 1.37000558e+01 0.00000000e+00] [1.46463111e-15 1.46463111e-15 2.39192411e+01]]
Materials Project
unnamed_structure
Status
Completed
Worker
sc020-1460381
Created
20260719 21:06:10
Updated
20260813 15:45:34

Melting Temperature

uMLIP: 2382 +/- 63 K
PBE Correction: 2270 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       -8.1138739499999986        6.6224210900000005     
   7.0779700300000004        4.8959164900000003        6.6810236100000004     
  -7.0779700300000004        4.8959164900000003        6.6810236100000004     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    10.473    10.895    10.895    81.030    87.730    87.730
In UNIT-cell, number of atoms:    4    4   16 total:    24
Inverse Matrix is:
   0.0000000000000000        7.0641723245612562E-002  -7.0641723245612562E-002
  -7.7119756231709177E-002   3.8221650598577198E-002   3.8221650598577198E-002
   5.6514077524657209E-002   4.6829648991377766E-002   4.6829648991377766E-002
In SUPER-cell, number of atoms:   16   16   64 total:   96
POSCAR_STRCT atoms = 96
Accepted radius = 11 with 96 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/c3b1bc96-5026-4746-ab82-6e927e0ab605/P4La4O16/Dir_lammps
['P', 'La', 'O']
elements: ['P', 'La', 'O']
counts: [16, 16, 64]
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 = 13393.787050
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -13897.062477
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -105.002522
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 = 15919.605479
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -12866.437394
Step reduced to 0.005
New scale = 1.0100000000000002
==============================
Iteration 3
Current scale = 1.0100000000000002
Pressure = 2343.303590
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0100000000000002
==============================
Iteration 1
Current scale = 1.0100000000000002
Pressure = 18460.425780
New scale = 1.0200000000000002
==============================
Iteration 2
Current scale = 1.0200000000000002
Pressure = -6046.582924
Step reduced to 0.005
New scale = 1.0150000000000003
==============================
Iteration 3
Current scale = 1.0150000000000003
Pressure = 4435.027560
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0150000000000003
==============================
Iteration 1
Current scale = 1.0150000000000003
Pressure = 28759.704700
New scale = 1.0250000000000004
==============================
Iteration 2
Current scale = 1.0250000000000004
Pressure = 5181.735220
New scale = 1.0350000000000004
==============================
Iteration 3
Current scale = 1.0350000000000004
Pressure = -10226.073491
Step reduced to 0.005
New scale = 1.0300000000000005
==============================
Iteration 4
Current scale = 1.0300000000000005
Pressure = -6344.998042
New scale = 1.0250000000000006
==============================
Iteration 5
Current scale = 1.0250000000000006
Pressure = 7715.223830
Step reduced to 0.0025
New scale = 1.0275000000000005
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/c3b1bc96-5026-4746-ab82-6e927e0ab605/P4La4O16/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/c3b1bc96-5026-4746-ab82-6e927e0ab605/P4La4O16/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 = 6621.76 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6627.7797389791313
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: 1.0275000000000005
==============================
Iteration 1
Current scale = 1.0275000000000005
Pressure = 59978.366500
New scale = 1.0375000000000005
==============================
Iteration 2
Current scale = 1.0375000000000005
Pressure = 53654.412900
New scale = 1.0475000000000005
==============================
Iteration 3
Current scale = 1.0475000000000005
Pressure = 43031.414100
New scale = 1.0575000000000006
==============================
Iteration 4
Current scale = 1.0575000000000006
Pressure = 22916.529600
New scale = 1.0675000000000006
==============================
Iteration 5
Current scale = 1.0675000000000006
Pressure = 16322.618700
New scale = 1.0775000000000006
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/c3b1bc96-5026-4746-ab82-6e927e0ab605/P4La4O16/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/c3b1bc96-5026-4746-ab82-6e927e0ab605/P4La4O16/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 = 10800.64 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10818.602017936084
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: 1.0275000000000005
==============================
Iteration 1
Current scale = 1.0275000000000005
Pressure = 23509.420000
New scale = 1.0375000000000005
==============================
Iteration 2
Current scale = 1.0375000000000005
Pressure = 15281.374204
New scale = 1.0475000000000005
==============================
Iteration 3
Current scale = 1.0475000000000005
Pressure = -2055.019000
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/c3b1bc96-5026-4746-ab82-6e927e0ab605/P4La4O16/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/c3b1bc96-5026-4746-ab82-6e927e0ab605/P4La4O16/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 = 10417.49 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2452.1437833000000 10438.940781462930
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: 1.0475000000000005
==============================
Iteration 1
Current scale = 1.0475000000000005
Pressure = -3362.441600
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0475000000000005
==============================
Iteration 1
Current scale = 1.0475000000000005
Pressure = 4573.352460
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0475000000000005
==============================
Iteration 1
Current scale = 1.0475000000000005
Pressure = 9260.603050
New scale = 1.0575000000000006
==============================
Iteration 2
Current scale = 1.0575000000000006
Pressure = -7088.885890
Step reduced to 0.005
New scale = 1.0525000000000007
==============================
Iteration 3
Current scale = 1.0525000000000007
Pressure = -4197.938130
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: 1.0775000000000006
==============================
Iteration 1
Current scale = 1.0775000000000006
Pressure = 12657.823580
New scale = 1.0875000000000006
==============================
Iteration 2
Current scale = 1.0875000000000006
Pressure = 527.628830
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0875000000000006
==============================
Iteration 1
Current scale = 1.0875000000000006
Pressure = -3138.964570
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0875000000000006
==============================
Iteration 1
Current scale = 1.0875000000000006
Pressure = -1805.121060
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/c3b1bc96-5026-4746-ab82-6e927e0ab605/P4La4O16/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/c3b1bc96-5026-4746-ab82-6e927e0ab605/P4La4O16/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 |        1 |        0 |        1
    2400 |        3 |        1 |        4
    2800 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2415.39 K
Uncertainty = 8624.40 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2415.3869889735997 8695.4958222227397
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 3 1 4
2800 0 4 4
=== 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
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
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: 1.0275000000000005
==============================
Iteration 1
Current scale = 1.0275000000000005
Pressure = 13192.273490
New scale = 1.0375000000000005
==============================
Iteration 2
Current scale = 1.0375000000000005
Pressure = -7146.458980
Step reduced to 0.005
New scale = 1.0325000000000006
==============================
Iteration 3
Current scale = 1.0325000000000006
Pressure = 10870.645480
Step reduced to 0.0025
New scale = 1.0350000000000006
==============================
Iteration 4
Current scale = 1.0350000000000006
Pressure = 2982.347960
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0350000000000006
==============================
Iteration 1
Current scale = 1.0350000000000006
Pressure = -2550.562010
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0350000000000006
==============================
Iteration 1
Current scale = 1.0350000000000006
Pressure = -6943.652522
Step reduced to 0.005
New scale = 1.0300000000000007
==============================
Iteration 2
Current scale = 1.0300000000000007
Pressure = 962.768344
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
Wrote /data/qhong7/qhong7/sluschi_auto/c3b1bc96-5026-4746-ab82-6e927e0ab605/P4La4O16/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/c3b1bc96-5026-4746-ab82-6e927e0ab605/P4La4O16/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 10
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 |        3 |        1 |        4
    2800 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2501.14 K
Uncertainty = 176.02 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2502.3594207848564 178.37691028085848
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 3 1 4
2800 0 4 4
 current fit
           1   2502.3594207848564        178.37691028085848     
 possibilities:
 current fit
           0   2502.3594207848564        178.37691028085848     
 possibilities:
=== 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
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 8 MD duplicate(s) at 2400.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
2600, 2600, 4
Adaptive temp step = 100
2600
Start running job (temp, id) 2600 1000 ...
Using closest available scale or default: 1.0525000000000007
==============================
Iteration 1
Current scale = 1.0525000000000007
Pressure = 1914.483415
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1100 ...
Using scale from current temperature folder: 1.0525000000000007
==============================
Iteration 1
Current scale = 1.0525000000000007
Pressure = 18342.182400
New scale = 1.0625000000000007
==============================
Iteration 2
Current scale = 1.0625000000000007
Pressure = -590.901480
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1200 ...
Using scale from current temperature folder: 1.0625000000000007
==============================
Iteration 1
Current scale = 1.0625000000000007
Pressure = 5890.231760
New scale = 1.0725000000000007
==============================
Iteration 2
Current scale = 1.0725000000000007
Pressure = -2103.277590
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1300 ...
Using scale from current temperature folder: 1.0725000000000007
==============================
Iteration 1
Current scale = 1.0725000000000007
Pressure = -5078.153720
Step reduced to 0.005
New scale = 1.0675000000000008
==============================
Iteration 2
Current scale = 1.0675000000000008
Pressure = 7033.931800
Step reduced to 0.0025
New scale = 1.0700000000000007
==============================
Iteration 3
Current scale = 1.0700000000000007
Pressure = -1317.952170
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 8
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1400 ...
Using scale from current temperature folder: 1.0525000000000007
==============================
Iteration 1
Current scale = 1.0525000000000007
Pressure = -5413.648420
Step reduced to 0.005
New scale = 1.0475000000000008
==============================
Iteration 2
Current scale = 1.0475000000000008
Pressure = 7740.531690
Step reduced to 0.0025
New scale = 1.0500000000000007
==============================
Iteration 3
Current scale = 1.0500000000000007
Pressure = 3095.405590
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1500 ...
Using scale from current temperature folder: 1.0500000000000007
==============================
Iteration 1
Current scale = 1.0500000000000007
Pressure = 23863.178600
New scale = 1.0600000000000007
==============================
Iteration 2
Current scale = 1.0600000000000007
Pressure = 123.479419
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1600 ...
Using scale from current temperature folder: 1.0600000000000007
==============================
Iteration 1
Current scale = 1.0600000000000007
Pressure = -654.196740
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1700 ...
Using scale from current temperature folder: 1.0600000000000007
==============================
Iteration 1
Current scale = 1.0600000000000007
Pressure = -40.521280
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/c3b1bc96-5026-4746-ab82-6e927e0ab605/P4La4O16/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/c3b1bc96-5026-4746-ab82-6e927e0ab605/P4La4O16/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 12
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 |        4 |        4 |        8
    2600 |        0 |        4 |        4
    2800 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2381.72 K
Uncertainty = 62.57 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2381.8081785468848 62.410812409063524
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 4 4 8
2600 0 4 4
2800 0 4 4
 current fit
           1   2381.8081785468848        62.410812409063524     
 possibilities:
 current fit
           0   2381.8081785468848        62.410812409063524     
 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  -7.933480         0.128745          1001.231683  13.601237            1298.597685   -0.00000029   down        1.300e-08           P1 (1)
1500/1  -7.853161         0.191516          1489.389490  14.017578            -8796.566289  0.00000104    up          4.110e-08           P1 (1)
2000/1  -7.728464         0.254544          1979.552015  14.715917            543.354865    0.00000416    up          3.150e-07           P1 (1)
2000/2  -7.769745         0.255435          1986.479275  14.363744            -1019.792440  -0.00000122   down        1.650e-08           P1 (1)
2000/3  -7.740182         0.260112          2022.850190  14.798238            -6611.140410  -0.00000338   down        4.860e-07           P1 (1)
2000/4  -7.766051         0.259569          2018.628735  14.564734            -6537.519873  -0.00000272   down        1.550e-07           P1 (1)
2400/1  -7.664058         0.312308          2428.770995  15.347143            -5029.473867  -0.00000392   down        7.520e-07           P1 (1)
2400/2  -7.633153         0.306999          2387.484680  15.468327            -8.799680     0.00000237    up          4.620e-07           P1 (1)
2400/3  -7.603725         0.310994          2418.553905  15.761221            5585.888103   0.00000387    up          9.810e-07           P1 (1)
2400/4  -7.582298         0.305525          2376.023045  16.320396            10405.355045  0.00000523    up          8.250e-06           P1 (1)
2400/5  -7.584878         0.309717          2408.616735  16.341503            13053.275992  0.00000227    up          5.940e-06           P1 (1)
2400/6  -7.582230         0.302726          2354.253130  16.122530            14522.689636  0.00000578    up          2.320e-06           P1 (1)
2400/7  -7.567081         0.307033          2387.747800  16.634358            14061.985422  0.00000103    up          7.760e-06           P1 (1)
2400/8  -7.565143         0.312848          2432.972100  17.000739            8595.608545   0.00000236    up          1.220e-05           P1 (1)
2600/1  -7.518147         0.332962          2589.392200  17.147250            12379.652474  0.00000250    up          1.960e-05           P1 (1)
2600/2  -7.548908         0.338419          2631.827575  16.900123            10842.989451  0.00000102    up          3.290e-06           P1 (1)
2600/3  -7.503519         0.333608          2594.416180  17.523886            9463.370268   0.00000175    up          1.940e-05           P1 (1)
2600/4  -7.525780         0.335654          2610.327875  17.414762            15758.270253  0.00000305    up          2.080e-05           P1 (1)
2800/1  -7.462757         0.357049          2776.711545  17.908740            7528.992460   0.00000152    up          5.140e-05           P1 (1)
2800/2  -7.453883         0.356472          2772.228005  18.056444            8150.442400   0.00000123    up          5.920e-05           P1 (1)
2800/3  -7.444855         0.360966          2807.172615  18.113199            6901.813678   0.00000099    up          2.640e-05           P1 (1)
2800/4  -7.448595         0.353106          2746.049620  18.010603            7154.660896   0.00000446    up          2.240e-05           P1 (1)
500/1   -8.003794         0.065232          507.296298   13.329092            -301.961759   -0.00000007   down        9.940e-09           P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/c3b1bc96-5026-4746-ab82-6e927e0ab605/P4La4O16/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/c3b1bc96-5026-4746-ab82-6e927e0ab605/P4La4O16/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 12
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 |        4 |        4 |        8
    2600 |        0 |        4 |        4
    2800 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2381.51 K
Uncertainty = 62.44 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/c3b1bc96-5026-4746-ab82-6e927e0ab605/P4La4O16/Dir_lammps/cost_table.out
Collected 76 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 23
Total log files (incl. subruns)  = 76
Total wall time                 = 24:19:44
Total seconds                  = 87584
Total GPU hours                = 24.33
====================================

=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 2381.511426430874
STD_LMP = 62.44051155022679
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -7.61890091
  PBE_energy_eV_per_atom = -7.62360882
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -7.56833151
  PBE_energy_eV_per_atom = -7.57541502
DH_LMP_raw_PBE = 0.05056940 eV/atom
DH_LMP_PBE = 0.05056940 eV/atom
DH_PBE = 0.04819380 eV/atom
Cp_solid_PBE = 1.99089413e-04 eV/atom/K
Cp_liquid_PBE = 2.87405599e-04 eV/atom/K
Cp_avg_PBE = 2.43247506e-04 eV/atom/K
DeltaT_PBE = 0.00 K
DH_raw_PBE = 0.04819380 eV/atom
MT_PBE = 2269.63506004 K
Submitted POSCAR 
La4 P4 O16
1.0
   7.0779700300000004    0.0000000000000000    0.0000000000000000
   0.0000000000000000    6.5048952199999999    0.0293012600000000
   0.0000000000000000    4.8959164900000003    6.6810236100000004
 P La O
4 4 16
direct
   0.3365269700000000    0.6921300500000001    0.1954518300000000 P
   0.8365269700000000    0.3078699500000000    0.3045481700000000 P
   0.6634730300000000    0.3078699500000000    0.8045481700000000 P
   0.1634730300000000    0.6921300500000001    0.6954518300000000 P
   0.3404545100000000    0.1816442200000000    0.2177153100000000 La
   0.8404545100000000    0.8183557800000000    0.2822846900000000 La
   0.6595454900000001    0.8183557800000000    0.7822846900000000 La
   0.1595454900000000    0.1816442200000000    0.7177153100000000 La
   0.3926973100000000    0.6709333200000001    0.0264371200000000 O
   0.8926973100000000    0.3290666800000000    0.4735628800000000 O
   0.6073026900000000    0.3290666800000000    0.9735628800000000 O
   0.1073026900000000    0.6709333200000001    0.5264371200000000 O
   0.1694167000000000    0.8824891400000000    0.1195379500000000 O
   0.6694167000000000    0.1175108600000000    0.3804620500000000 O
   0.8305832999999990    0.1175108600000000    0.8804620500000000 O
   0.3305832999999990    0.8824891400000000    0.6195379500000000 O
   0.2147270400000000    0.4186920400000000    0.8713075400000000 O
   0.7147270400000000    0.5813079600000000    0.6286924600000000 O
   0.7852729600000000    0.5813079600000000    0.1286924600000000 O
   0.2852729600000000    0.4186920400000000    0.3713075400000000 O
   0.0071683000000000    0.8039786999999990    0.7504561700000000 O
   0.5071683000000000    0.1960212999999990    0.7495438300000000 O
   0.9928317000000000    0.1960212999999990    0.2495438300000000 O
   0.4928317000000000    0.8039786999999990    0.2504561700000000 O

Returned Output Files

No output files have been received yet.