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Job c7c7d8b1-c140-4c9e-898c-c2e52f2d2a6f

Job Information

Name
SiC
MLP
Allegro-OAM-L
Space group
F-43m (216)
Materials Project
unnamed_structure
Status
Completed
Worker
sc031-726093
Created
20260601 07:36:09
Updated
20260622 14:34:03

Melting Temperature

uMLIP: 2599 +/- 109 K
PBE Correction: 2562 K
Expt Correction: 2600 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/c7c7d8b1-c140-4c9e-898c-c2e52f2d2a6f/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 = 6808.084760
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -48222.378700
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -21697.023200
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 6808.074690
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = -7621.568180
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 = 18415.131800
New scale = 1.0112500000000002
==============================
Iteration 2
Current scale = 1.0112500000000002
Pressure = -38447.690100
Step reduced to 0.005
New scale = 1.0062500000000003
==============================
Iteration 3
Current scale = 1.0062500000000003
Pressure = -10145.208290
New scale = 1.0012500000000004
==============================
Iteration 4
Current scale = 1.0012500000000004
Pressure = 18415.132600
Step reduced to 0.0025
New scale = 1.0037500000000004
==============================
Iteration 5
Current scale = 1.0037500000000004
Pressure = 3853.488090
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0037500000000004
==============================
Iteration 1
Current scale = 1.0037500000000004
Pressure = 29031.914400
New scale = 1.0137500000000004
==============================
Iteration 2
Current scale = 1.0137500000000004
Pressure = -26354.870400
Step reduced to 0.005
New scale = 1.0087500000000005
==============================
Iteration 3
Current scale = 1.0087500000000005
Pressure = 285.932475
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0087500000000005
==============================
Iteration 1
Current scale = 1.0087500000000005
Pressure = 19640.167190
New scale = 1.0187500000000005
==============================
Iteration 2
Current scale = 1.0187500000000005
Pressure = -34854.007600
Step reduced to 0.005
New scale = 1.0137500000000006
==============================
Iteration 3
Current scale = 1.0137500000000006
Pressure = -6237.104210
New scale = 1.0087500000000007
==============================
Iteration 4
Current scale = 1.0087500000000007
Pressure = 19443.003600
Step reduced to 0.0025
New scale = 1.0112500000000006
==============================
Iteration 5
Current scale = 1.0112500000000006
Pressure = 4974.387266
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/c7c7d8b1-c140-4c9e-898c-c2e52f2d2a6f/SiC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/c7c7d8b1-c140-4c9e-898c-c2e52f2d2a6f/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 = 6603.33 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6628.9522432166023
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: 1.0112500000000006
==============================
Iteration 1
Current scale = 1.0112500000000006
Pressure = 113707.026900
New scale = 1.0212500000000007
==============================
Iteration 2
Current scale = 1.0212500000000007
Pressure = 66806.191200
New scale = 1.0312500000000007
==============================
Iteration 3
Current scale = 1.0312500000000007
Pressure = 6189.715900
New scale = 1.0412500000000007
==============================
Iteration 4
Current scale = 1.0412500000000007
Pressure = 30255.365000
New scale = 1.0512500000000007
==============================
Iteration 5
Current scale = 1.0512500000000007
Pressure = 20735.081300
New scale = 1.0612500000000007
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/c7c7d8b1-c140-4c9e-898c-c2e52f2d2a6f/SiC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/c7c7d8b1-c140-4c9e-898c-c2e52f2d2a6f/SiC/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 = 10813.86 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10813.836409854850
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: 1.0112500000000006
==============================
Iteration 1
Current scale = 1.0112500000000006
Pressure = 26383.984300
New scale = 1.0212500000000007
==============================
Iteration 2
Current scale = 1.0212500000000007
Pressure = -32957.978500
Step reduced to 0.005
New scale = 1.0162500000000008
==============================
Iteration 3
Current scale = 1.0162500000000008
Pressure = 3542.047820
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/c7c7d8b1-c140-4c9e-898c-c2e52f2d2a6f/SiC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/c7c7d8b1-c140-4c9e-898c-c2e52f2d2a6f/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
    2400 |        1 |        0 |        1
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2452.14 K
Uncertainty = 10451.16 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2452.1437833000000 10404.946044365230
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: 1.0162500000000008
==============================
Iteration 1
Current scale = 1.0162500000000008
Pressure = -6636.510915
Step reduced to 0.005
New scale = 1.0112500000000009
==============================
Iteration 2
Current scale = 1.0112500000000009
Pressure = 24627.405600
Step reduced to 0.0025
New scale = 1.0137500000000008
==============================
Iteration 3
Current scale = 1.0137500000000008
Pressure = 9608.116215
New scale = 1.0162500000000008
==============================
Iteration 4
Current scale = 1.0162500000000008
Pressure = -4435.356300
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0162500000000008
==============================
Iteration 1
Current scale = 1.0162500000000008
Pressure = -5585.395690
Step reduced to 0.005
New scale = 1.0112500000000009
==============================
Iteration 2
Current scale = 1.0112500000000009
Pressure = 25240.501400
Step reduced to 0.0025
New scale = 1.0137500000000008
==============================
Iteration 3
Current scale = 1.0137500000000008
Pressure = 13728.905370
New scale = 1.0162500000000008
==============================
Iteration 4
Current scale = 1.0162500000000008
Pressure = -5619.715476
Step reduced to 0.00125
New scale = 1.0150000000000008
==============================
Iteration 5
Current scale = 1.0150000000000008
Pressure = 15909.419389
Step reduced to 0.000625
New scale = 1.0156250000000009
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0156250000000009
==============================
Iteration 1
Current scale = 1.0156250000000009
Pressure = 9994.954662
New scale = 1.025625000000001
==============================
Iteration 2
Current scale = 1.025625000000001
Pressure = -49344.295500
Step reduced to 0.005
New scale = 1.020625000000001
==============================
Iteration 3
Current scale = 1.020625000000001
Pressure = -15896.886610
New scale = 1.015625000000001
==============================
Iteration 4
Current scale = 1.015625000000001
Pressure = 7509.331060
Step reduced to 0.0025
New scale = 1.018125000000001
==============================
Iteration 5
Current scale = 1.018125000000001
Pressure = 11591.525500
New scale = 1.020625000000001
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: 1.0612500000000007
==============================
Iteration 1
Current scale = 1.0612500000000007
Pressure = 13853.995520
New scale = 1.0712500000000007
==============================
Iteration 2
Current scale = 1.0712500000000007
Pressure = -5513.871033
Step reduced to 0.005
New scale = 1.0662500000000008
==============================
Iteration 3
Current scale = 1.0662500000000008
Pressure = 20748.827300
Step reduced to 0.0025
New scale = 1.0687500000000008
==============================
Iteration 4
Current scale = 1.0687500000000008
Pressure = 14200.302520
New scale = 1.0712500000000007
==============================
Iteration 5
Current scale = 1.0712500000000007
Pressure = 5785.736720
New scale = 1.0737500000000006
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0737500000000006
==============================
Iteration 1
Current scale = 1.0737500000000006
Pressure = 17633.495700
New scale = 1.0837500000000007
==============================
Iteration 2
Current scale = 1.0837500000000007
Pressure = 1035.065260
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0837500000000007
==============================
Iteration 1
Current scale = 1.0837500000000007
Pressure = 3242.966160
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/c7c7d8b1-c140-4c9e-898c-c2e52f2d2a6f/SiC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/c7c7d8b1-c140-4c9e-898c-c2e52f2d2a6f/SiC/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 4
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 |        4 |        0 |        4
    2800 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2598.05 K
Uncertainty = 108.85 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2598.5773742290644 108.89237049536554
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 0 4 4
 current fit
           1   2598.5773742290644        108.89237049536554     
 possibilities:
 current fit
           0   2598.5773742290644        108.89237049536554     
 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  -7.403631         0.130329          1012.105132  10.667815            -1169.013472  -0.00000038   down        8.690e-09           P1 (1)
1500/1  -7.335087         0.195678          1519.585055  10.761848            629.315282    -0.00000026   down        5.570e-09           P1 (1)
2000/1  -7.259640         0.257677          2001.052335  10.838450            5290.249540   -0.00000054   down        7.730e-09           P1 (1)
2400/1  -7.193405         0.302299          2347.578600  10.888873            13066.872980  -0.00000022   down        3.030e-08           P1 (1)
2400/2  -7.162147         0.306393          2379.373050  10.954380            8995.913085   -0.00000076   down        3.200e-08           P1 (1)
2400/3  -7.197953         0.307634          2389.007480  10.902256            9203.624555   -0.00000064   down        1.010e-08           P1 (1)
2400/4  -7.199875         0.306721          2381.916490  10.858923            17550.320370  -0.00000047   down        7.660e-08           P1 (1)
2800/1  -6.234408         0.358707          2785.628510  13.662282            21247.159360  0.00001373    up          8.350e-05           P1 (1)
2800/2  -6.230512         0.357631          2777.274600  14.057433            12931.022067  0.00000172    up          7.700e-05           P1 (1)
2800/3  -6.234368         0.358571          2784.577215  14.365066            14486.978905  0.00000134    up          1.020e-04           P1 (1)
2800/4  -6.214085         0.369471          2869.220635  14.298554            11739.314000  0.00000656    up          1.340e-04           P1 (1)
500/1   -7.469017         0.064197          498.538033   10.578745            152.950491    0.00000012    up          1.310e-09           P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/c7c7d8b1-c140-4c9e-898c-c2e52f2d2a6f/SiC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/c7c7d8b1-c140-4c9e-898c-c2e52f2d2a6f/SiC/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 4
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 |        4 |        0 |        4
    2800 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2598.24 K
Uncertainty = 108.57 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/c7c7d8b1-c140-4c9e-898c-c2e52f2d2a6f/SiC/Dir_lammps/cost_table.out
Collected 60 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 12
Total log files (incl. subruns)  = 60
Total wall time                 = 28:52:09
Total seconds                  = 103929
Total GPU hours                = 28.87
====================================

=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 2598.2423764889445
STD_LMP = 108.56794577630501
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -7.18612670
  PBE_energy_eV_per_atom = -7.17802484
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -6.22128845
  PBE_energy_eV_per_atom = -6.22583005
DH_LMP_raw_PBE = 0.96483826 eV/atom
DH_LMP_PBE = 0.90694925 eV/atom
DH_PBE = 0.89430578 eV/atom
Cp_solid_PBE = 1.44722520e-04 eV/atom/K
Cp_liquid_PBE = 1.44722520e-04 eV/atom/K
Cp_avg_PBE = 1.44722520e-04 eV/atom/K
DeltaT_PBE = 400.00 K
DH_raw_PBE = 0.95219479 eV/atom
MT_PBE = 2562.02117825 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.