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Job 1746c0fc-97ce-4b0d-b065-68b1bd534ce1

Job Information

Name
LaPO4
MLP
Allegro-OAM-L
Space group
P2_1/c (14)
Materials Project
mp-3962
Status
Completed
Worker
dt-login02.delta.ncsa.illinois.edu-678205
Created
20260605 10:15:46
Updated
20260622 14:32:54

Melting Temperature

uMLIP: 2319 +/- 113 K
PBE Correction: 2270 K
Expt Correction: 1969 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
====================================================================================================
/projects/bhin/hqj/sluschi_auto/1746c0fc-97ce-4b0d-b065-68b1bd534ce1/La4P4O16/Dir_lammps
['La', 'P', 'O']
elements: ['La', 'P', '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 = 13847.646010
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -14171.525900
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -691.099098
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 = 13640.136050
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -12912.847509
Step reduced to 0.005
New scale = 1.0100000000000002
==============================
Iteration 3
Current scale = 1.0100000000000002
Pressure = 12.466510
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 = 17874.950480
New scale = 1.0200000000000002
==============================
Iteration 2
Current scale = 1.0200000000000002
Pressure = -6298.771541
Step reduced to 0.005
New scale = 1.0150000000000003
==============================
Iteration 3
Current scale = 1.0150000000000003
Pressure = 3419.467631
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 = 25486.992860
New scale = 1.0250000000000004
==============================
Iteration 2
Current scale = 1.0250000000000004
Pressure = 8842.274800
New scale = 1.0350000000000004
==============================
Iteration 3
Current scale = 1.0350000000000004
Pressure = -8349.580950
Step reduced to 0.005
New scale = 1.0300000000000005
==============================
Iteration 4
Current scale = 1.0300000000000005
Pressure = 3802.579940
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/1746c0fc-97ce-4b0d-b065-68b1bd534ce1/La4P4O16/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/1746c0fc-97ce-4b0d-b065-68b1bd534ce1/La4P4O16/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 = 6631.55 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6633.7205063492192
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: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = 59051.969000
New scale = 1.0400000000000005
==============================
Iteration 2
Current scale = 1.0400000000000005
Pressure = 45405.520100
New scale = 1.0500000000000005
==============================
Iteration 3
Current scale = 1.0500000000000005
Pressure = 31222.017900
New scale = 1.0600000000000005
==============================
Iteration 4
Current scale = 1.0600000000000005
Pressure = 15651.221360
New scale = 1.0700000000000005
==============================
Iteration 5
Current scale = 1.0700000000000005
Pressure = 20323.612600
New scale = 1.0800000000000005
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/1746c0fc-97ce-4b0d-b065-68b1bd534ce1/La4P4O16/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/1746c0fc-97ce-4b0d-b065-68b1bd534ce1/La4P4O16/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 = 10823.77 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10827.194778470883
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: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = 25796.735910
New scale = 1.0400000000000005
==============================
Iteration 2
Current scale = 1.0400000000000005
Pressure = 22305.124770
New scale = 1.0500000000000005
==============================
Iteration 3
Current scale = 1.0500000000000005
Pressure = -2152.388210
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/1746c0fc-97ce-4b0d-b065-68b1bd534ce1/La4P4O16/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/1746c0fc-97ce-4b0d-b065-68b1bd534ce1/La4P4O16/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 = 10422.18 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2452.1437833000000 10431.219593974705
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: 1.0500000000000005
==============================
Iteration 1
Current scale = 1.0500000000000005
Pressure = 11057.286200
New scale = 1.0600000000000005
==============================
Iteration 2
Current scale = 1.0600000000000005
Pressure = -14092.126530
Step reduced to 0.005
New scale = 1.0550000000000006
==============================
Iteration 3
Current scale = 1.0550000000000006
Pressure = -783.112200
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0550000000000006
==============================
Iteration 1
Current scale = 1.0550000000000006
Pressure = -185.414190
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0550000000000006
==============================
Iteration 1
Current scale = 1.0550000000000006
Pressure = 14109.006700
New scale = 1.0650000000000006
==============================
Iteration 2
Current scale = 1.0650000000000006
Pressure = -3246.719370
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: 1.0800000000000005
==============================
Iteration 1
Current scale = 1.0800000000000005
Pressure = -662.644940
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0800000000000005
==============================
Iteration 1
Current scale = 1.0800000000000005
Pressure = 10879.292400
New scale = 1.0900000000000005
==============================
Iteration 2
Current scale = 1.0900000000000005
Pressure = -6866.916290
Step reduced to 0.005
New scale = 1.0850000000000006
==============================
Iteration 3
Current scale = 1.0850000000000006
Pressure = 1587.057520
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0850000000000006
==============================
Iteration 1
Current scale = 1.0850000000000006
Pressure = 9857.495940
New scale = 1.0950000000000006
==============================
Iteration 2
Current scale = 1.0950000000000006
Pressure = -14884.770290
Step reduced to 0.005
New scale = 1.0900000000000007
==============================
Iteration 3
Current scale = 1.0900000000000007
Pressure = -201.838930
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/1746c0fc-97ce-4b0d-b065-68b1bd534ce1/La4P4O16/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/1746c0fc-97ce-4b0d-b065-68b1bd534ce1/La4P4O16/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
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2400 |        1 |        3 |        4
    2800 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2202.78 K
Uncertainty = 318.39 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2201.4027223292874 317.73318996543634
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 1 3 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: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = 12096.599240
New scale = 1.0400000000000005
==============================
Iteration 2
Current scale = 1.0400000000000005
Pressure = -9606.234938
Step reduced to 0.005
New scale = 1.0350000000000006
==============================
Iteration 3
Current scale = 1.0350000000000006
Pressure = -8921.915152
New scale = 1.0300000000000007
==============================
Iteration 4
Current scale = 1.0300000000000007
Pressure = -2700.331060
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0300000000000007
==============================
Iteration 1
Current scale = 1.0300000000000007
Pressure = 7023.671694
New scale = 1.0400000000000007
==============================
Iteration 2
Current scale = 1.0400000000000007
Pressure = -13854.772623
Step reduced to 0.005
New scale = 1.0350000000000008
==============================
Iteration 3
Current scale = 1.0350000000000008
Pressure = -9401.534920
New scale = 1.030000000000001
==============================
Iteration 4
Current scale = 1.030000000000001
Pressure = -6400.821963
New scale = 1.025000000000001
==============================
Iteration 5
Current scale = 1.025000000000001
Pressure = 20361.619900
Step reduced to 0.0025
New scale = 1.027500000000001
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.027500000000001
==============================
Iteration 1
Current scale = 1.027500000000001
Pressure = 5389.229930
New scale = 1.037500000000001
==============================
Iteration 2
Current scale = 1.037500000000001
Pressure = -2787.043776
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 /projects/bhin/hqj/sluschi_auto/1746c0fc-97ce-4b0d-b065-68b1bd534ce1/La4P4O16/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/1746c0fc-97ce-4b0d-b065-68b1bd534ce1/La4P4O16/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 7
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 |        1 |        3 |        4
    2800 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2318.92 K
Uncertainty = 112.25 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2318.9485668877128 112.64409803236491
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 1 3 4
2800 0 4 4
 current fit
           1   2318.9485668877128        112.64409803236491     
 possibilities:
 current fit
           0   2318.9485668877128        112.64409803236491     
 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  -7.932776         0.128341          998.088359   13.604377            -878.389252   0.00000046    up          4.610e-08              
1500/1  -7.856639         0.194773          1514.721240  14.010556            -5134.947658  0.00000028    up          3.590e-08              
2000/1  -7.741339         0.254509          1979.274090  14.587103            -3836.196007  0.00000124    up          1.070e-07              
2000/2  -7.773978         0.260059          2022.437085  14.396152            -3097.950592  -0.00000079   down        3.330e-07              
2000/3  -7.738325         0.257859          2005.327375  14.674910            -5142.222536  0.00000079    up          4.010e-07              
2000/4  -7.702995         0.259057          2014.642080  14.982012            -1852.773991  0.00000227    up          2.180e-07              
2400/1  -7.665854         0.302959          2356.063230  15.048675            -3323.198449  0.00000210    up          1.570e-07              
2400/2  -7.581650         0.307177          2388.863565  16.521974            8393.871980   0.00000346    up          9.720e-06              
2400/3  -7.557395         0.306986          2387.379210  16.884740            14420.619680  0.00000488    up          2.740e-05              
2400/4  -7.556758         0.309095          2403.781420  17.202679            4172.993448   -0.00000001   down        1.290e-05              
2800/1  -7.468847         0.359143          2792.994680  17.840573            12117.670309  -0.00000049   down        2.100e-05              
2800/2  -7.448352         0.356898          2775.535225  17.932070            11702.037335  0.00000510    up          2.080e-05              
2800/3  -7.437780         0.354785          2759.102710  18.126648            12294.899261  0.00000625    up          6.000e-05              
2800/4  -7.454124         0.356066          2769.070810  18.026855            6709.870065   -0.00000026   down        3.860e-05              
500/1   -8.003262         0.064916          504.844633   13.338465            -1028.975991  -0.00000048   down        1.860e-10              
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/1746c0fc-97ce-4b0d-b065-68b1bd534ce1/La4P4O16/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/1746c0fc-97ce-4b0d-b065-68b1bd534ce1/La4P4O16/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 7
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 |        1 |        3 |        4
    2800 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2319.18 K
Uncertainty = 112.25 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/1746c0fc-97ce-4b0d-b065-68b1bd534ce1/La4P4O16/Dir_lammps/cost_table.out
Collected 60 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 15
Total log files (incl. subruns)  = 60
Total wall time                 = 11:25:27
Total seconds                  = 41127
Total GPU hours                = 11.42
====================================

=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 2319.177834230519
STD_LMP = 112.2494162237088
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -7.72242562
  PBE_energy_eV_per_atom = -7.72604876
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -7.55762448
  PBE_energy_eV_per_atom = -7.56327517
DH_LMP_raw_PBE = 0.16480115 eV/atom
DH_LMP_PBE = 0.09608284 eV/atom
DH_PBE = 0.09405529 eV/atom
Cp_solid_PBE = 1.85382627e-04 eV/atom/K
Cp_liquid_PBE = 2.44106771e-04 eV/atom/K
Cp_avg_PBE = 2.14744699e-04 eV/atom/K
DeltaT_PBE = 320.00 K
DH_raw_PBE = 0.16277359 eV/atom
MT_PBE = 2270.23819841 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
La P O
4 4 16
direct
   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
   0.3365269700000000    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
   0.3926973100000000    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.