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Job 60e7ca38-3504-40d7-bcdc-2e08d2e14235

Job Information

Name
LaB6
MLP
Allegro-OAM-L
Space group
Pm-3m (221)
Materials Project
mp-aaaaadzc
Status
Completed
Worker
dt-login01.delta.ncsa.illinois.edu-762897
Created
20260611 08:09:57
Updated
20260622 14:33:25

Melting Temperature

uMLIP: 2998 +/- 107 K
PBE Correction: 2875 K
Expt Correction: 2660 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        8.3052168599999998       -8.3052168599999998     
   0.0000000000000000        8.3052168599999998        8.3052168599999998     
   12.457825289999999        0.0000000000000000        0.0000000000000000     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.745    11.745    12.458    90.000    90.000    90.000
In UNIT-cell, number of atoms:    1    6 total:     7
Inverse Matrix is:
   0.0000000000000000       -0.0000000000000000        8.0270831924630401E-002
   6.0203123943472797E-002   6.0203123943472797E-002  -0.0000000000000000     
  -6.0203123943472797E-002   6.0203123943472797E-002   0.0000000000000000     
In SUPER-cell, number of atoms:   24  144 total:  168
POSCAR_STRCT atoms = 168
Accepted radius = 11 with 168 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/60e7ca38-3504-40d7-bcdc-2e08d2e14235/LaB6/Dir_lammps
['La', 'B']
elements: ['La', 'B']
counts: [24, 144]
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 = 6855.958034
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -38957.505600
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -16932.815600
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 6855.970049
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = -5397.294120
Step reduced to 0.00125
New scale = 1.0012500000000002
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0012500000000002
==============================
Iteration 1
Current scale = 1.0012500000000002
Pressure = 19014.341900
New scale = 1.0112500000000002
==============================
Iteration 2
Current scale = 1.0112500000000002
Pressure = -28782.689500
Step reduced to 0.005
New scale = 1.0062500000000003
==============================
Iteration 3
Current scale = 1.0062500000000003
Pressure = -4985.509800
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0062500000000003
==============================
Iteration 1
Current scale = 1.0062500000000003
Pressure = 42036.693900
New scale = 1.0162500000000003
==============================
Iteration 2
Current scale = 1.0162500000000003
Pressure = -8114.628762
Step reduced to 0.005
New scale = 1.0112500000000004
==============================
Iteration 3
Current scale = 1.0112500000000004
Pressure = 11363.447340
Step reduced to 0.0025
New scale = 1.0137500000000004
==============================
Iteration 4
Current scale = 1.0137500000000004
Pressure = -2743.689800
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0137500000000004
==============================
Iteration 1
Current scale = 1.0137500000000004
Pressure = 40821.514900
New scale = 1.0237500000000004
==============================
Iteration 2
Current scale = 1.0237500000000004
Pressure = 9515.187273
New scale = 1.0337500000000004
==============================
Iteration 3
Current scale = 1.0337500000000004
Pressure = -27513.354880
Step reduced to 0.005
New scale = 1.0287500000000005
==============================
Iteration 4
Current scale = 1.0287500000000005
Pressure = 822.639558
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/60e7ca38-3504-40d7-bcdc-2e08d2e14235/LaB6/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/60e7ca38-3504-40d7-bcdc-2e08d2e14235/LaB6/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 = 6626.26 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6609.4287004994367
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: 1.0287500000000005
==============================
Iteration 1
Current scale = 1.0287500000000005
Pressure = 28619.052250
New scale = 1.0387500000000005
==============================
Iteration 2
Current scale = 1.0387500000000005
Pressure = 9048.885547
New scale = 1.0487500000000005
==============================
Iteration 3
Current scale = 1.0487500000000005
Pressure = -7559.254000
Step reduced to 0.005
New scale = 1.0437500000000006
==============================
Iteration 4
Current scale = 1.0437500000000006
Pressure = 3188.948036
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/60e7ca38-3504-40d7-bcdc-2e08d2e14235/LaB6/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/60e7ca38-3504-40d7-bcdc-2e08d2e14235/LaB6/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 = 9735.90 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9739.3948848561522
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: 1.0437500000000006
==============================
Iteration 1
Current scale = 1.0437500000000006
Pressure = 25047.087300
New scale = 1.0537500000000006
==============================
Iteration 2
Current scale = 1.0537500000000006
Pressure = 9403.654160
New scale = 1.0637500000000006
==============================
Iteration 3
Current scale = 1.0637500000000006
Pressure = -16669.330680
Step reduced to 0.005
New scale = 1.0587500000000007
==============================
Iteration 4
Current scale = 1.0587500000000007
Pressure = 4682.732820
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/60e7ca38-3504-40d7-bcdc-2e08d2e14235/LaB6/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/60e7ca38-3504-40d7-bcdc-2e08d2e14235/LaB6/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 = 14293.73 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14272.598810462354
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: 1.0587500000000007
==============================
Iteration 1
Current scale = 1.0587500000000007
Pressure = -7123.041691
Step reduced to 0.005
New scale = 1.0537500000000009
==============================
Iteration 2
Current scale = 1.0537500000000009
Pressure = -1433.090230
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/60e7ca38-3504-40d7-bcdc-2e08d2e14235/LaB6/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/60e7ca38-3504-40d7-bcdc-2e08d2e14235/LaB6/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 5
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
    2800 |        1 |        0 |        1
    3200 |        0 |        1 |        1
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2889.21 K
Uncertainty = 14364.59 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2889.2136659999996 14363.567386193763
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 0 1 1
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0437500000000006
==============================
Iteration 1
Current scale = 1.0437500000000006
Pressure = -11939.528264
Step reduced to 0.005
New scale = 1.0387500000000007
==============================
Iteration 2
Current scale = 1.0387500000000007
Pressure = 8810.958920
Step reduced to 0.0025
New scale = 1.0412500000000007
==============================
Iteration 3
Current scale = 1.0412500000000007
Pressure = 6417.241070
New scale = 1.0437500000000006
==============================
Iteration 4
Current scale = 1.0437500000000006
Pressure = -10701.188910
Step reduced to 0.00125
New scale = 1.0425000000000006
==============================
Iteration 5
Current scale = 1.0425000000000006
Pressure = -244.812916
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0425000000000006
==============================
Iteration 1
Current scale = 1.0425000000000006
Pressure = 3011.368376
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0425000000000006
==============================
Iteration 1
Current scale = 1.0425000000000006
Pressure = 4965.545880
Converged!
Now running full trajectory...
Completed!
==============================
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.0537500000000009
==============================
Iteration 1
Current scale = 1.0537500000000009
Pressure = -5013.776060
Step reduced to 0.005
New scale = 1.048750000000001
==============================
Iteration 2
Current scale = 1.048750000000001
Pressure = 1347.728950
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.048750000000001
==============================
Iteration 1
Current scale = 1.048750000000001
Pressure = -724.758180
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.048750000000001
==============================
Iteration 1
Current scale = 1.048750000000001
Pressure = 8221.119250
New scale = 1.058750000000001
==============================
Iteration 2
Current scale = 1.058750000000001
Pressure = -24787.820540
Step reduced to 0.005
New scale = 1.053750000000001
==============================
Iteration 3
Current scale = 1.053750000000001
Pressure = 7971.818080
Step reduced to 0.0025
New scale = 1.056250000000001
==============================
Iteration 4
Current scale = 1.056250000000001
Pressure = -9175.412170
Step reduced to 0.00125
New scale = 1.055000000000001
==============================
Iteration 5
Current scale = 1.055000000000001
Pressure = -8646.404850
New scale = 1.053750000000001
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/60e7ca38-3504-40d7-bcdc-2e08d2e14235/LaB6/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/60e7ca38-3504-40d7-bcdc-2e08d2e14235/LaB6/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 8
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
    2800 |        4 |        0 |        4
    3200 |        0 |        4 |        4
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2997.34 K
Uncertainty = 106.63 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2997.5756441579097 106.62602056207250
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 0 4 4
3600 0 1 1
 current fit
           1   2997.5756441579097        106.62602056207250     
 possibilities:
 current fit
           0   2997.5756441579097        106.62602056207250     
 possibilities:
MP accuracy achieved. Stopping code...
summary.out
======================================================================================================================================================
folder  poteng [eV/atom]  kineng [eV/atom]  temp [K]     volume [Ang^3/atom]  press [bar]    energy_slope  energy_dir  diffusion [cm^2/s]  spg
------  ----------------  ----------------  -----------  -------------------  -------------  ------------  ----------  ------------------  ---
1000/1  -6.861236         0.128655          998.288607   10.586736            -4805.987902   0.00000024    up          3.860e-09              
1500/1  -6.758933         0.191762          1487.965905  10.700486            6909.771105    -0.00000218   down        8.430e-08              
2000/1  -6.672349         0.256178          1987.798630  10.755235            25266.307000   -0.00000341   down        1.980e-08              
2800/1  -6.549341         0.359544          2789.859965  11.263947            -5422.296792   -0.00002798   down        1.970e-08              
2800/2  -6.409010         0.366628          2844.823070  11.588772            -10830.976100  -0.00001508   down        2.530e-06              
2800/3  -6.442901         0.369395          2866.294060  11.619006            -23722.438650  -0.00002819   down        2.450e-06              
2800/4  -6.541109         0.364266          2826.493460  11.338213            -11343.367034  -0.00003125   down        4.920e-07              
3200/1  -5.992369         0.409501          3177.497590  12.347017            20121.766335   0.00002363    up          9.820e-05              
3200/2  -5.996831         0.403374          3129.952755  12.310108            15943.915700   0.00002696    up          2.980e-05              
3200/3  -5.879256         0.414679          3217.669225  12.737362            19480.412900   0.00002460    up          5.590e-05              
3200/4  -5.896938         0.416315          3230.371025  12.652824            22177.976510   0.00002201    up          5.660e-05              
3600/1  -5.809329         0.457982          3553.679075  13.091598            21366.373790   0.00000530    up          1.510e-04              
500/1   -6.930440         0.064227          498.362200   10.416715            -331.144211    0.00000006    up          4.180e-09              
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/60e7ca38-3504-40d7-bcdc-2e08d2e14235/LaB6/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/60e7ca38-3504-40d7-bcdc-2e08d2e14235/LaB6/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 8
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
    2800 |        4 |        0 |        4
    3200 |        0 |        4 |        4
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2997.79 K
Uncertainty = 106.89 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/60e7ca38-3504-40d7-bcdc-2e08d2e14235/LaB6/Dir_lammps/cost_table.out
Collected 54 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 13
Total log files (incl. subruns)  = 54
Total wall time                 = 22:06:44
Total seconds                  = 79604
Total GPU hours                = 22.11
====================================

=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 2997.785167063204
STD_LMP = 106.89200018594586
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -6.51608832
  PBE_energy_eV_per_atom = -6.52545387
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -5.92944747
  PBE_energy_eV_per_atom = -5.95861915
DH_LMP_raw_PBE = 0.58664085 eV/atom
DH_LMP_PBE = 0.48457050 eV/atom
DH_PBE = 0.46476437 eV/atom
Cp_solid_PBE = 1.83466681e-04 eV/atom/K
Cp_liquid_PBE = 3.26885045e-04 eV/atom/K
Cp_avg_PBE = 2.55175863e-04 eV/atom/K
DeltaT_PBE = 400.00 K
DH_raw_PBE = 0.56683472 eV/atom
MT_PBE = 2875.25495679 K
Submitted POSCAR 
La1 B6
1.0
   4.1526084299999999   -0.0000000000000000    0.0000000000000000
  -0.0000000000000000    4.1526084299999999    0.0000000000000000
  -0.0000000000000000   -0.0000000000000000    4.1526084299999999
La B
1 6
direct
  -0.0000000000000000    0.0000000000000000    0.0000000000000000 La
   0.8001218200000000    0.5000000000000000    0.5000000000000000 B
   0.1998781800000000    0.5000000000000000    0.5000000000000000 B
   0.5000000000000000    0.5000000000000000    0.8001218200000000 B
   0.5000000000000000    0.5000000000000000    0.1998781800000000 B
   0.5000000000000000    0.1998781800000000    0.5000000000000000 B
   0.5000000000000000    0.8001218200000000    0.5000000000000000 B

Returned Output Files

No output files have been received yet.