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Job 1523baba-c0c7-424e-b9c9-0339c21b2e1e

Job Information

Name
AlB2
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: P1 (1) tol=1.0: None Symmetrized lattice: [[1.17794231e+01 0.00000000e+00 0.00000000e+00] [7.34049563e-16 1.19879391e+01 0.00000000e+00] [1.46883408e-15 1.46883408e-15 2.39878809e+01]]
Materials Project
mp-aaaaabki
Status
Completed
Worker
sc016-1076240
Created
20260731 11:45:41
Updated
20260813 15:39:17

Melting Temperature

uMLIP: 1312 +/- 34 K
PBE Correction: 1841 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:
  -8.9742068100000001        0.0000000000000000        6.5250820000000003     
   4.4871019199999997       -7.7718909599999995        6.5250820000000003     
   4.4871048900000003        7.7718909599999995        6.5250820000000003     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.096    11.096    11.096    88.926    88.926    88.926
In UNIT-cell, number of atoms:    1    2 total:     3
Inverse Matrix is:
  -7.4286973855315755E-002   3.7143486927657877E-002   3.7143486927657877E-002
   1.4194249091560590E-008  -6.4334414588605865E-002   6.4334400394356769E-002
   5.1084926340133847E-002   5.1084926340133854E-002   5.1084926340133854E-002
In SUPER-cell, number of atoms:   54  108 total:  162
POSCAR_STRCT atoms = 162
Accepted radius = 11 with 162 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/1523baba-c0c7-424e-b9c9-0339c21b2e1e/AlB2/Dir_lammps
['Al', 'B']
elements: ['Al', 'B']
counts: [54, 108]
solid atom IDs: 1:162
liquid atom IDs: 163:324
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 = 29075.429800
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -21866.438700
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = 3174.907242
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 = 53671.429600
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = 14934.686520
New scale = 1.0250000000000001
==============================
Iteration 3
Current scale = 1.0250000000000001
Pressure = -25795.061540
Step reduced to 0.005
New scale = 1.0200000000000002
==============================
Iteration 4
Current scale = 1.0200000000000002
Pressure = -27630.064300
New scale = 1.0150000000000003
==============================
Iteration 5
Current scale = 1.0150000000000003
Pressure = 47.421778
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0150000000000003
==============================
Iteration 1
Current scale = 1.0150000000000003
Pressure = 120579.526000
New scale = 1.0250000000000004
==============================
Iteration 2
Current scale = 1.0250000000000004
Pressure = 87949.768100
New scale = 1.0350000000000004
==============================
Iteration 3
Current scale = 1.0350000000000004
Pressure = 43147.854840
New scale = 1.0450000000000004
==============================
Iteration 4
Current scale = 1.0450000000000004
Pressure = 16245.093700
New scale = 1.0550000000000004
==============================
Iteration 5
Current scale = 1.0550000000000004
Pressure = -4493.874026
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0550000000000004
==============================
Iteration 1
Current scale = 1.0550000000000004
Pressure = 19311.694000
New scale = 1.0650000000000004
==============================
Iteration 2
Current scale = 1.0650000000000004
Pressure = 728.898498
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/1523baba-c0c7-424e-b9c9-0339c21b2e1e/AlB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/1523baba-c0c7-424e-b9c9-0339c21b2e1e/AlB2/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 2
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1007.98 K
Uncertainty = 7596.30 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7590.7223401322044
500 1 0 1
1000 1 0 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1250.0000000000000 K
1250, 1250, 1
Adaptive temp step = 100
1250
Start running job (temp, id) 1250 1000 ...
Using closest available scale or default: 1.0150000000000003
==============================
Iteration 1
Current scale = 1.0150000000000003
Pressure = 109098.267700
New scale = 1.0250000000000004
==============================
Iteration 2
Current scale = 1.0250000000000004
Pressure = 61812.629900
New scale = 1.0350000000000004
==============================
Iteration 3
Current scale = 1.0350000000000004
Pressure = 32503.120070
New scale = 1.0450000000000004
==============================
Iteration 4
Current scale = 1.0450000000000004
Pressure = -300.788559
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/1523baba-c0c7-424e-b9c9-0339c21b2e1e/AlB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/1523baba-c0c7-424e-b9c9-0339c21b2e1e/AlB2/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 2
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1250 |        1 |        0 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1274.99 K
Uncertainty = 7349.85 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1274.9873009999999 7325.0295098974366
500 1 0 1
1000 1 0 1
1250 1 0 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1375.0000000000000 K
1375, 1375, 1
Adaptive temp step = 100
1375
Start running job (temp, id) 1375 1000 ...
Using closest available scale or default: 1.0550000000000004
==============================
Iteration 1
Current scale = 1.0550000000000004
Pressure = -13982.528399
Step reduced to 0.005
New scale = 1.0500000000000005
==============================
Iteration 2
Current scale = 1.0500000000000005
Pressure = -4087.538594
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/1523baba-c0c7-424e-b9c9-0339c21b2e1e/AlB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/1523baba-c0c7-424e-b9c9-0339c21b2e1e/AlB2/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 3
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1250 |        1 |        0 |        1
    1375 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1274.68 K
Uncertainty = 7349.94 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1274.6813775000001 7349.5708307995310
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
1250, 1250, 4
Adaptive temp step = 100
1250
Start running job (temp, id) 1250 1100 ...
Using scale from current temperature folder: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = 4134.206100
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1200 ...
Using scale from current temperature folder: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = -2136.682911
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1300 ...
Using scale from current temperature folder: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = 7158.496770
New scale = 1.0550000000000004
==============================
Iteration 2
Current scale = 1.0550000000000004
Pressure = -20237.042830
Step reduced to 0.005
New scale = 1.0500000000000005
==============================
Iteration 3
Current scale = 1.0500000000000005
Pressure = -15961.712530
New scale = 1.0450000000000006
==============================
Iteration 4
Current scale = 1.0450000000000006
Pressure = 3253.539785
Converged!
Now running full trajectory...
Completed!
==============================
1375, 1375, 4
Adaptive temp step = 100
1375
Start running job (temp, id) 1375 1100 ...
Using scale from current temperature folder: 1.0500000000000005
==============================
Iteration 1
Current scale = 1.0500000000000005
Pressure = -2573.025345
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1200 ...
Using scale from current temperature folder: 1.0500000000000005
==============================
Iteration 1
Current scale = 1.0500000000000005
Pressure = 1441.612790
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1300 ...
Using scale from current temperature folder: 1.0500000000000005
==============================
Iteration 1
Current scale = 1.0500000000000005
Pressure = -421.359966
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/1523baba-c0c7-424e-b9c9-0339c21b2e1e/AlB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/1523baba-c0c7-424e-b9c9-0339c21b2e1e/AlB2/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 6
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1250 |        4 |        0 |        4
    1375 |        0 |        4 |        4
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1311.98 K
Uncertainty = 33.64 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1312.0989634786965 33.647155468739065
500 1 0 1
1000 1 0 1
1250 4 0 4
1375 0 4 4
1500 0 1 1
2000 0 1 1
 current fit
           1   1312.0989634786965        33.647155468739065     
 possibilities:
 current fit
           0   1312.0989634786965        33.647155468739065     
 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  -5.590905         0.128287          995.543327   9.069911             2747.588846   0.00000036    up          1.170e-07           P1 (1)
1250/1  -5.444608         0.159885          1240.754105  9.803319             -1194.412913  -0.00000274   down        2.970e-06           P1 (1)
1250/2  -5.438083         0.161316          1251.860595  9.832625             2590.601750   -0.00000501   down        1.980e-06           P1 (1)
1250/3  -5.451504         0.160529          1245.754035  9.722363             8985.113875   -0.00000562   down        4.880e-07           P1 (1)
1250/4  -5.427443         0.161529          1253.508130  9.844073             7331.991160   -0.00000383   down        7.660e-07           P1 (1)
1375/1  -5.375619         0.177731          1379.245255  10.091967            6081.837534   -0.00000165   down        3.480e-06           P1 (1)
1375/2  -5.401285         0.177227          1375.333440  9.922932             10944.246295  -0.00000313   down        3.040e-06           P1 (1)
1375/3  -5.396333         0.177225          1375.316605  10.063034            -3355.176859  -0.00000604   down        4.590e-06           P1 (1)
1375/4  -5.380836         0.176863          1372.511185  10.043610            -1323.924769  -0.00000166   down        3.940e-06           P1 (1)
1500/1  -5.368021         0.193449          1501.221380  10.035572            2337.039306   -0.00000336   down        4.390e-06           P1 (1)
2000/1  -5.091202         0.256190          1988.105410  11.417738            14332.837424  0.00001614    up          8.360e-05           P1 (1)
500/1   -5.674085         0.063834          495.372707   8.866118             -427.799242   0.00000018    up          1.070e-07           P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/1523baba-c0c7-424e-b9c9-0339c21b2e1e/AlB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/1523baba-c0c7-424e-b9c9-0339c21b2e1e/AlB2/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 6
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1250 |        4 |        0 |        4
    1375 |        0 |        4 |        4
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1311.96 K
Uncertainty = 33.55 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/1523baba-c0c7-424e-b9c9-0339c21b2e1e/AlB2/Dir_lammps/cost_table.out
Collected 42 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 12
Total log files (incl. subruns)  = 42
Total wall time                 = 33:48:02
Total seconds                  = 121682
Total GPU hours                = 33.80
====================================

=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 1311.96141389527
STD_LMP = 33.54880219636572
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -5.44009599
  PBE_energy_eV_per_atom = -5.43584944
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -5.39461466
  PBE_energy_eV_per_atom = -5.39180952
DH_LMP_raw_PBE = 0.04548133 eV/atom
DH_LMP_PBE = -0.00357247 eV/atom
DH_PBE = -0.00501388 eV/atom
Cp_solid_PBE = 2.90882099e-04 eV/atom/K
Cp_liquid_PBE = 4.93978660e-04 eV/atom/K
Cp_avg_PBE = 3.92430379e-04 eV/atom/K
DeltaT_PBE = 125.00 K
DH_raw_PBE = 0.04403992 eV/atom
MT_PBE = 1841.30655616 K
Submitted POSCAR 
Al1 B2
1.0
   2.9914022700000000   -0.0000000000000000    0.0000000000000000
  -1.4957006399999999    2.5906303199999998   -0.0000000000000000
   0.0000000000000000   -0.0000000000000000    3.2625410000000001
Al B
1 2
direct
  -0.0000000000000000   -0.0000000000000000   -0.0000000000000000 Al
   0.6666670000000000    0.3333330000000000    0.5000000000000000 B
   0.3333330000000000    0.6666670000000000    0.5000000000000000 B

Returned Output Files

No output files have been received yet.