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Job 9229b6f4-3107-49e8-98e8-dd33b362590f

Job Information

Name
AlCo
MLP
Allegro-OAM-L
Space group
Pm-3m (221)
Materials Project
mp-284
Status
Completed
Worker
sc022-1815649
Created
20260615 12:03:21
Updated
20260622 14:33:44

Melting Temperature

uMLIP: 2998 +/- 107 K
PBE Correction: 2628 K
Expt Correction: 2249 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       -11.277612840000000     
   0.0000000000000000        11.277612840000000        0.0000000000000000     
   11.277612840000000        0.0000000000000000        0.0000000000000000     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.278    11.278    11.278    90.000    90.000    90.000
In UNIT-cell, number of atoms:    1    1 total:     2
Inverse Matrix is:
   0.0000000000000000       -0.0000000000000000        8.8671247558095828E-002
   0.0000000000000000        8.8671247558095828E-002  -0.0000000000000000     
  -8.8671247558095828E-002   0.0000000000000000        0.0000000000000000     
In SUPER-cell, number of atoms:   64   64 total:  128
POSCAR_STRCT atoms = 128
Accepted radius = 11 with 128 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/9229b6f4-3107-49e8-98e8-dd33b362590f/AlCo/Dir_lammps
['Al', 'Co']
elements: ['Al', 'Co']
counts: [64, 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 = 12823.004700
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -29200.309700
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -8019.031700
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 12823.003200
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = 2357.620342
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0025000000000002
==============================
Iteration 1
Current scale = 1.0025000000000002
Pressure = 29715.447400
New scale = 1.0125000000000002
==============================
Iteration 2
Current scale = 1.0125000000000002
Pressure = -13900.147390
Step reduced to 0.005
New scale = 1.0075000000000003
==============================
Iteration 3
Current scale = 1.0075000000000003
Pressure = 8594.821670
Step reduced to 0.0025
New scale = 1.0100000000000002
==============================
Iteration 4
Current scale = 1.0100000000000002
Pressure = -2807.226840
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 = 25590.837600
New scale = 1.0200000000000002
==============================
Iteration 2
Current scale = 1.0200000000000002
Pressure = -15548.344470
Step reduced to 0.005
New scale = 1.0150000000000003
==============================
Iteration 3
Current scale = 1.0150000000000003
Pressure = 3558.996140
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 = 35541.723770
New scale = 1.0250000000000004
==============================
Iteration 2
Current scale = 1.0250000000000004
Pressure = -2193.407015
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/9229b6f4-3107-49e8-98e8-dd33b362590f/AlCo/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/9229b6f4-3107-49e8-98e8-dd33b362590f/AlCo/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 = 6624.59 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6608.1387614903570
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: 1.0250000000000004
==============================
Iteration 1
Current scale = 1.0250000000000004
Pressure = 38021.926200
New scale = 1.0350000000000004
==============================
Iteration 2
Current scale = 1.0350000000000004
Pressure = 3871.223250
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/9229b6f4-3107-49e8-98e8-dd33b362590f/AlCo/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/9229b6f4-3107-49e8-98e8-dd33b362590f/AlCo/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 = 9726.02 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9746.4409044019812
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: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = 50110.219000
New scale = 1.0450000000000004
==============================
Iteration 2
Current scale = 1.0450000000000004
Pressure = 28174.585800
New scale = 1.0550000000000004
==============================
Iteration 3
Current scale = 1.0550000000000004
Pressure = 940.086430
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/9229b6f4-3107-49e8-98e8-dd33b362590f/AlCo/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/9229b6f4-3107-49e8-98e8-dd33b362590f/AlCo/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 = 14248.46 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14304.946750120558
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: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = 28186.321100
New scale = 1.0450000000000004
==============================
Iteration 2
Current scale = 1.0450000000000004
Pressure = 2049.079730
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/9229b6f4-3107-49e8-98e8-dd33b362590f/AlCo/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/9229b6f4-3107-49e8-98e8-dd33b362590f/AlCo/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 = 14368.38 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2889.2136659999996 14371.039163455807
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: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = 5807.392100
New scale = 1.0450000000000004
==============================
Iteration 2
Current scale = 1.0450000000000004
Pressure = -19003.561430
Step reduced to 0.005
New scale = 1.0400000000000005
==============================
Iteration 3
Current scale = 1.0400000000000005
Pressure = -6961.217113
New scale = 1.0350000000000006
==============================
Iteration 4
Current scale = 1.0350000000000006
Pressure = 5807.254800
Step reduced to 0.0025
New scale = 1.0375000000000005
==============================
Iteration 5
Current scale = 1.0375000000000005
Pressure = -1559.425240
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0375000000000005
==============================
Iteration 1
Current scale = 1.0375000000000005
Pressure = 565.948605
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0375000000000005
==============================
Iteration 1
Current scale = 1.0375000000000005
Pressure = 3135.955730
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: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = 5666.175110
New scale = 1.0550000000000004
==============================
Iteration 2
Current scale = 1.0550000000000004
Pressure = -17506.192860
Step reduced to 0.005
New scale = 1.0500000000000005
==============================
Iteration 3
Current scale = 1.0500000000000005
Pressure = -5488.913800
New scale = 1.0450000000000006
==============================
Iteration 4
Current scale = 1.0450000000000006
Pressure = 5667.965970
Step reduced to 0.0025
New scale = 1.0475000000000005
==============================
Iteration 5
Current scale = 1.0475000000000005
Pressure = -1587.298720
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0475000000000005
==============================
Iteration 1
Current scale = 1.0475000000000005
Pressure = -2368.650730
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0475000000000005
==============================
Iteration 1
Current scale = 1.0475000000000005
Pressure = 5062.484350
New scale = 1.0575000000000006
==============================
Iteration 2
Current scale = 1.0575000000000006
Pressure = -14091.756707
Step reduced to 0.005
New scale = 1.0525000000000007
==============================
Iteration 3
Current scale = 1.0525000000000007
Pressure = -5565.056722
New scale = 1.0475000000000008
==============================
Iteration 4
Current scale = 1.0475000000000008
Pressure = 5086.314790
Step reduced to 0.0025
New scale = 1.0500000000000007
==============================
Iteration 5
Current scale = 1.0500000000000007
Pressure = -733.741388
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/9229b6f4-3107-49e8-98e8-dd33b362590f/AlCo/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/9229b6f4-3107-49e8-98e8-dd33b362590f/AlCo/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          = 2996.95 K
Uncertainty = 106.68 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2997.9267292600189 106.86888270828298
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   2997.9267292600189        106.86888270828298     
 possibilities:
 current fit
           0   2997.9267292600189        106.86888270828298     
 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  -5.895539         0.128703          999.593122   12.022589            -1144.543730  0.00000026    up          1.110e-10           Pm-3m (221)
1500/1  -5.818057         0.194383          1509.711105  12.295652            -1746.765974  0.00000016    up          1.190e-08           Pm-3m (221)
2000/1  -5.727171         0.256117          1989.179105  12.613906            -1370.533868  0.00000079    up          5.040e-09           P1 (1)     
2800/1  -5.518948         0.354803          2755.640585  13.412133            -1835.490189  0.00001273    up          2.690e-07           P1 (1)     
2800/2  -5.536054         0.363259          2821.316980  13.380533            -4413.766006  0.00000683    up          1.210e-08           P1 (1)     
2800/3  -5.534751         0.362662          2816.675630  13.390673            -3674.157894  0.00000603    up          3.300e-07           P1 (1)     
2800/4  -5.535416         0.360365          2798.839200  13.397781            -5842.764449  0.00000588    up          9.880e-08           P1 (1)     
3200/1  -5.205936         0.401935          3121.698495  14.170625            60805.858100  0.00005301    up          8.220e-05           P1 (1)     
3200/2  -5.148473         0.409999          3184.326570  14.656060            46520.870450  0.00005279    up          1.240e-04           P1 (1)     
3200/3  -5.151485         0.409080          3177.189910  14.609116            51465.603050  0.00005307    up          1.360e-04           P1 (1)     
3200/4  -5.145472         0.409313          3179.001185  14.636906            50366.281700  0.00005270    up          1.050e-04           P1 (1)     
3600/1  -5.025035         0.453946          3525.654825  15.847346            21018.910525  0.00002075    up          2.100e-04           P1 (1)     
500/1   -5.966684         0.064129          498.068810   11.780911            -802.670611   0.00000030    up          2.670e-10           Pm-3m (221)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/9229b6f4-3107-49e8-98e8-dd33b362590f/AlCo/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/9229b6f4-3107-49e8-98e8-dd33b362590f/AlCo/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          = 2996.81 K
Uncertainty = 106.81 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/9229b6f4-3107-49e8-98e8-dd33b362590f/AlCo/Dir_lammps/cost_table.out
Collected 52 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 13
Total log files (incl. subruns)  = 52
Total wall time                 = 23:17:32
Total seconds                  = 83852
Total GPU hours                = 23.29
====================================

=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 2996.811178693273
STD_LMP = 106.80697884298115
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -5.53352129
  PBE_energy_eV_per_atom = -5.59210406
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -5.13983379
  PBE_energy_eV_per_atom = -5.23522292
DH_LMP_raw_PBE = 0.39368750 eV/atom
DH_LMP_PBE = 0.29905421 eV/atom
DH_PBE = 0.26224785 eV/atom
Cp_solid_PBE = 1.85943330e-04 eV/atom/K
Cp_liquid_PBE = 2.87223145e-04 eV/atom/K
Cp_avg_PBE = 2.36583237e-04 eV/atom/K
DeltaT_PBE = 400.00 K
DH_raw_PBE = 0.35688114 eV/atom
MT_PBE = 2627.97602106 K
Submitted POSCAR 
Al1 Co1
1.0
   2.8194032099999999   -0.0000000000000000   -0.0000000000000000
  -0.0000000000000000    2.8194032099999999   -0.0000000000000000
   0.0000000000000000    0.0000000000000000    2.8194032099999999
Al Co
1 1
direct
  -0.0000000000000000   -0.0000000000000000   -0.0000000000000000 Al
   0.5000000000000000    0.5000000000000000    0.5000000000000000 Co

Returned Output Files

No output files have been received yet.