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Job 8e29aee2-44b3-4bab-86d2-daa78a6e98d8

Job Information

Name
SiC
MLP
PET-MAD-S-v1.5
Space group
F-43m (216)
Materials Project
mp-8062
Status
Completed
Worker
sol-login05-3719810
Created
20260529 15:43:20
Updated
20260622 14:33:42

Melting Temperature

uMLIP: 2997 +/- 107 K
PBE Correction: 2516 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:
   5.3325304300000003        7.5413357399999992        6.1574740000000006     
   2.6662681999999998       -7.5413357399999992        7.6968455000000002     
   9.7763100999999999       -2.5137785799999999       -4.6181084999999999     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.101    11.101    11.101    85.588    87.796    87.796
In UNIT-cell, number of atoms:    1    1 total:     2
Inverse Matrix is:
   3.9778710118860902E-002   1.4206690886839499E-002   7.6716057696064197E-002
   6.4292140005095921E-002  -6.2282981906894963E-002  -1.8082145218313500E-002
   4.9213395720958224E-002   6.3977414437245694E-002  -4.4292056148862405E-002
In SUPER-cell, number of atoms:   66   66 total:  132
POSCAR_STRCT atoms = 132
Accepted radius = 11 with 132 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/8e29aee2-44b3-4bab-86d2-daa78a6e98d8/SiC/Dir_lammps
['Si', 'C']
elements: ['Si', 'C']
counts: [66, 66]
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 = 2141.441312
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 22566.067200
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -36178.711500
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -6868.336730
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 22566.046500
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = 7475.132490
New scale = 1.0050000000000001
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0050000000000001
==============================
Iteration 1
Current scale = 1.0050000000000001
Pressure = 13987.592310
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -44191.596400
Step reduced to 0.005
New scale = 1.0100000000000002
==============================
Iteration 3
Current scale = 1.0100000000000002
Pressure = -16399.849930
New scale = 1.0050000000000003
==============================
Iteration 4
Current scale = 1.0050000000000003
Pressure = 13937.701410
Step reduced to 0.0025
New scale = 1.0075000000000003
==============================
Iteration 5
Current scale = 1.0075000000000003
Pressure = -1475.901790
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0075000000000003
==============================
Iteration 1
Current scale = 1.0075000000000003
Pressure = 21418.593770
New scale = 1.0175000000000003
==============================
Iteration 2
Current scale = 1.0175000000000003
Pressure = -36153.473600
Step reduced to 0.005
New scale = 1.0125000000000004
==============================
Iteration 3
Current scale = 1.0125000000000004
Pressure = -7019.220380
New scale = 1.0075000000000005
==============================
Iteration 4
Current scale = 1.0075000000000005
Pressure = 25760.890600
Step reduced to 0.0025
New scale = 1.0100000000000005
==============================
Iteration 5
Current scale = 1.0100000000000005
Pressure = 5586.998761
New scale = 1.0125000000000004
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/8e29aee2-44b3-4bab-86d2-daa78a6e98d8/SiC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8e29aee2-44b3-4bab-86d2-daa78a6e98d8/SiC/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 = 6616.05 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6637.1692868985992
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: 1.0125000000000004
==============================
Iteration 1
Current scale = 1.0125000000000004
Pressure = 69663.117000
New scale = 1.0225000000000004
==============================
Iteration 2
Current scale = 1.0225000000000004
Pressure = -12745.207160
Step reduced to 0.005
New scale = 1.0175000000000005
==============================
Iteration 3
Current scale = 1.0175000000000005
Pressure = 26804.821000
Step reduced to 0.0025
New scale = 1.0200000000000005
==============================
Iteration 4
Current scale = 1.0200000000000005
Pressure = 25446.303000
New scale = 1.0225000000000004
==============================
Iteration 5
Current scale = 1.0225000000000004
Pressure = -25657.658770
Step reduced to 0.00125
New scale = 1.0212500000000004
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/8e29aee2-44b3-4bab-86d2-daa78a6e98d8/SiC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8e29aee2-44b3-4bab-86d2-daa78a6e98d8/SiC/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 = 9716.03 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9733.8672019560563
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: 1.0212500000000004
==============================
Iteration 1
Current scale = 1.0212500000000004
Pressure = 151225.076000
New scale = 1.0312500000000004
==============================
Iteration 2
Current scale = 1.0312500000000004
Pressure = 119458.227400
New scale = 1.0412500000000005
==============================
Iteration 3
Current scale = 1.0412500000000005
Pressure = 93694.585460
New scale = 1.0512500000000005
==============================
Iteration 4
Current scale = 1.0512500000000005
Pressure = 77187.977000
New scale = 1.0612500000000005
==============================
Iteration 5
Current scale = 1.0612500000000005
Pressure = 63683.501500
New scale = 1.0712500000000005
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/8e29aee2-44b3-4bab-86d2-daa78a6e98d8/SiC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8e29aee2-44b3-4bab-86d2-daa78a6e98d8/SiC/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 = 14286.88 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14261.725591254431
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: 1.0212500000000004
==============================
Iteration 1
Current scale = 1.0212500000000004
Pressure = 98823.068900
New scale = 1.0312500000000004
==============================
Iteration 2
Current scale = 1.0312500000000004
Pressure = 77403.995300
New scale = 1.0412500000000005
==============================
Iteration 3
Current scale = 1.0412500000000005
Pressure = -14979.636000
Step reduced to 0.005
New scale = 1.0362500000000006
==============================
Iteration 4
Current scale = 1.0362500000000006
Pressure = 68851.028940
Step reduced to 0.0025
New scale = 1.0387500000000005
==============================
Iteration 5
Current scale = 1.0387500000000005
Pressure = 57504.763800
New scale = 1.0412500000000005
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/8e29aee2-44b3-4bab-86d2-daa78a6e98d8/SiC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8e29aee2-44b3-4bab-86d2-daa78a6e98d8/SiC/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 = 14372.40 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2889.2136659999996 14402.591322149550
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: 1.0212500000000004
==============================
Iteration 1
Current scale = 1.0212500000000004
Pressure = 28303.644000
New scale = 1.0312500000000004
==============================
Iteration 2
Current scale = 1.0312500000000004
Pressure = -50115.134800
Step reduced to 0.005
New scale = 1.0262500000000006
==============================
Iteration 3
Current scale = 1.0262500000000006
Pressure = -47378.018600
New scale = 1.0212500000000007
==============================
Iteration 4
Current scale = 1.0212500000000007
Pressure = 41920.216000
Step reduced to 0.0025
New scale = 1.0237500000000006
==============================
Iteration 5
Current scale = 1.0237500000000006
Pressure = 16812.119000
New scale = 1.0262500000000006
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0262500000000006
==============================
Iteration 1
Current scale = 1.0262500000000006
Pressure = -34313.025340
Step reduced to 0.005
New scale = 1.0212500000000007
==============================
Iteration 2
Current scale = 1.0212500000000007
Pressure = -3947.698033
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0212500000000007
==============================
Iteration 1
Current scale = 1.0212500000000007
Pressure = -13233.362720
Step reduced to 0.005
New scale = 1.0162500000000008
==============================
Iteration 2
Current scale = 1.0162500000000008
Pressure = 1612.720700
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: 1.0412500000000005
==============================
Iteration 1
Current scale = 1.0412500000000005
Pressure = 85101.261900
New scale = 1.0512500000000005
==============================
Iteration 2
Current scale = 1.0512500000000005
Pressure = 10969.883410
New scale = 1.0612500000000005
==============================
Iteration 3
Current scale = 1.0612500000000005
Pressure = 31955.647600
New scale = 1.0712500000000005
==============================
Iteration 4
Current scale = 1.0712500000000005
Pressure = 19260.274300
New scale = 1.0812500000000005
==============================
Iteration 5
Current scale = 1.0812500000000005
Pressure = -884.476593
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0812500000000005
==============================
Iteration 1
Current scale = 1.0812500000000005
Pressure = 16832.347900
New scale = 1.0912500000000005
==============================
Iteration 2
Current scale = 1.0912500000000005
Pressure = 12530.866700
New scale = 1.1012500000000005
==============================
Iteration 3
Current scale = 1.1012500000000005
Pressure = -2254.519180
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.1012500000000005
==============================
Iteration 1
Current scale = 1.1012500000000005
Pressure = -7619.837840
Step reduced to 0.005
New scale = 1.0962500000000006
==============================
Iteration 2
Current scale = 1.0962500000000006
Pressure = -5112.149160
New scale = 1.0912500000000007
==============================
Iteration 3
Current scale = 1.0912500000000007
Pressure = 4297.764840
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/8e29aee2-44b3-4bab-86d2-daa78a6e98d8/SiC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8e29aee2-44b3-4bab-86d2-daa78a6e98d8/SiC/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          = 2997.33 K
Uncertainty = 106.78 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2997.0921240684556 106.46996693367734
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   2997.0921240684556        106.46996693367734     
 possibilities:
 current fit
           0   2997.0921240684556        106.46996693367734     
 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  -7.992209         0.128107          994.845122   10.543223            -5803.437575  0.00000044    up          3.330e-08           P1 (1)
1500/1  -7.926168         0.194459          1510.121135  10.603577            298.960668    -0.00000037   down        1.100e-08           P1 (1)
2000/1  -7.854774         0.257245          1997.700670  10.654516            8887.036005   -0.00000033   down        4.670e-08           P1 (1)
2800/1  -7.736570         0.359979          2795.508355  10.745848            22483.720100  -0.00000110   down        3.030e-08           P1 (1)
2800/2  -7.606990         0.358811          2786.433650  10.909319            19295.019200  -0.00000682   down        8.440e-08           P1 (1)
2800/3  -7.711019         0.367079          2850.641985  10.815199            14913.232300  -0.00000571   down        4.360e-08           P1 (1)
2800/4  -7.672336         0.366311          2844.677620  10.925222            1250.217179   -0.00000189   down        6.790e-08           P1 (1)
3200/1  -6.638175         0.413226          3209.012815  13.587962            19372.891365  0.00001175    up          1.060e-04           P1 (1)
3200/2  -6.598573         0.413801          3213.478040  14.211906            10191.287965  0.00000651    up          1.490e-04           P1 (1)
3200/3  -6.575819         0.406668          3158.079245  14.491451            8037.855694   0.00000596    up          1.610e-04           P1 (1)
3200/4  -6.589034         0.417335          3240.922220  14.388367            10045.395355  0.00000401    up          1.220e-04           P1 (1)
3600/1  -6.478099         0.459182          3565.891780  14.295713            14624.928165  0.00001019    up          2.290e-04           P1 (1)
500/1   -8.060139         0.064471          500.663393   10.428519            -929.806804   0.00000001    up          3.640e-09           P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/8e29aee2-44b3-4bab-86d2-daa78a6e98d8/SiC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8e29aee2-44b3-4bab-86d2-daa78a6e98d8/SiC/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          = 2997.46 K
Uncertainty = 106.92 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/8e29aee2-44b3-4bab-86d2-daa78a6e98d8/SiC/Dir_lammps/cost_table.out
Collected 64 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 13
Total log files (incl. subruns)  = 64
Total wall time                 = 16:05:31
Total seconds                  = 57931
Total GPU hours                = 16.09
====================================

=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 2997.458544527059
STD_LMP = 106.91815788494574
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -7.68384697
  PBE_energy_eV_per_atom = -7.13016947
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -6.58167178
  PBE_energy_eV_per_atom = -6.18974576
DH_LMP_raw_PBE = 1.10217519 eV/atom
DH_LMP_PBE = 1.00632679 eV/atom
DH_PBE = 0.84457531 eV/atom
Cp_solid_PBE = 1.60429021e-04 eV/atom/K
Cp_liquid_PBE = 3.18812973e-04 eV/atom/K
Cp_avg_PBE = 2.39620997e-04 eV/atom/K
DeltaT_PBE = 400.00 K
DH_raw_PBE = 0.94042371 eV/atom
MT_PBE = 2515.66339381 K
Submitted POSCAR 
Si1 C1
1.0
   2.6662662099999999    0.0000000000000000    1.5393685000000001
   0.8887547400000000    2.5137785799999999    1.5393685000000001
   0.0000000000000000    0.0000000000000000    3.0787380000000000
Si C
1 1
direct
   0.2500000000000000    0.2500000000000000    0.2500000000000000 Si
   0.0000000000000000   -0.0000000000000000   -0.0000000000000000 C

Returned Output Files

No output files have been received yet.