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Job 710341a7-1708-40d3-b0c7-5e625a6a6185

Job Information

Name
SiC
MLP
CHGNet-0.3.0
Space group
F-43m (216)
Materials Project
mp-8062
Status
Completed
Worker
sc031-726093
Created
20260531 23:11:34
Updated
20260622 14:33:30

Melting Temperature

uMLIP: 2599 +/- 109 K
PBE Correction: 2675 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/710341a7-1708-40d3-b0c7-5e625a6a6185/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 = 5822.181910
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -48886.238200
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -21769.290200
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 5821.935800
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = -7997.752260
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 = 11722.370080
New scale = 1.0112500000000002
==============================
Iteration 2
Current scale = 1.0112500000000002
Pressure = -47077.510100
Step reduced to 0.005
New scale = 1.0062500000000003
==============================
Iteration 3
Current scale = 1.0062500000000003
Pressure = -18305.437100
New scale = 1.0012500000000004
==============================
Iteration 4
Current scale = 1.0012500000000004
Pressure = 11725.571510
Step reduced to 0.0025
New scale = 1.0037500000000004
==============================
Iteration 5
Current scale = 1.0037500000000004
Pressure = -3502.590400
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 = 11854.674855
New scale = 1.0137500000000004
==============================
Iteration 2
Current scale = 1.0137500000000004
Pressure = -49182.898900
Step reduced to 0.005
New scale = 1.0087500000000005
==============================
Iteration 3
Current scale = 1.0087500000000005
Pressure = -19677.946810
New scale = 1.0037500000000006
==============================
Iteration 4
Current scale = 1.0037500000000006
Pressure = 11491.831150
Step reduced to 0.0025
New scale = 1.0062500000000005
==============================
Iteration 5
Current scale = 1.0062500000000005
Pressure = -3491.099670
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0062500000000005
==============================
Iteration 1
Current scale = 1.0062500000000005
Pressure = 20538.414410
New scale = 1.0162500000000005
==============================
Iteration 2
Current scale = 1.0162500000000005
Pressure = -24028.849680
Step reduced to 0.005
New scale = 1.0112500000000006
==============================
Iteration 3
Current scale = 1.0112500000000006
Pressure = -17639.321820
New scale = 1.0062500000000008
==============================
Iteration 4
Current scale = 1.0062500000000008
Pressure = 13170.757716
Step reduced to 0.0025
New scale = 1.0087500000000007
==============================
Iteration 5
Current scale = 1.0087500000000007
Pressure = -2267.292949
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/710341a7-1708-40d3-b0c7-5e625a6a6185/SiC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/710341a7-1708-40d3-b0c7-5e625a6a6185/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 = 6611.21 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6634.3477585141754
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: 1.0087500000000007
==============================
Iteration 1
Current scale = 1.0087500000000007
Pressure = 113466.111000
New scale = 1.0187500000000007
==============================
Iteration 2
Current scale = 1.0187500000000007
Pressure = 92965.055200
New scale = 1.0287500000000007
==============================
Iteration 3
Current scale = 1.0287500000000007
Pressure = 68935.140700
New scale = 1.0387500000000007
==============================
Iteration 4
Current scale = 1.0387500000000007
Pressure = 37197.205000
New scale = 1.0487500000000007
==============================
Iteration 5
Current scale = 1.0487500000000007
Pressure = -7833.730970
Step reduced to 0.005
New scale = 1.0437500000000008
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/710341a7-1708-40d3-b0c7-5e625a6a6185/SiC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/710341a7-1708-40d3-b0c7-5e625a6a6185/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 = 10788.42 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10809.662735586846
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: 1.0087500000000007
==============================
Iteration 1
Current scale = 1.0087500000000007
Pressure = 52307.511500
New scale = 1.0187500000000007
==============================
Iteration 2
Current scale = 1.0187500000000007
Pressure = 10714.891740
New scale = 1.0287500000000007
==============================
Iteration 3
Current scale = 1.0287500000000007
Pressure = -46856.293500
Step reduced to 0.005
New scale = 1.0237500000000008
==============================
Iteration 4
Current scale = 1.0237500000000008
Pressure = -24907.877790
New scale = 1.018750000000001
==============================
Iteration 5
Current scale = 1.018750000000001
Pressure = -11386.388751
New scale = 1.013750000000001
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/710341a7-1708-40d3-b0c7-5e625a6a6185/SiC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/710341a7-1708-40d3-b0c7-5e625a6a6185/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 = 10440.01 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2452.1437833000000 10420.859899751418
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: 1.013750000000001
==============================
Iteration 1
Current scale = 1.013750000000001
Pressure = 31855.905090
New scale = 1.023750000000001
==============================
Iteration 2
Current scale = 1.023750000000001
Pressure = -25171.826260
Step reduced to 0.005
New scale = 1.0187500000000012
==============================
Iteration 3
Current scale = 1.0187500000000012
Pressure = 1113.940490
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0187500000000012
==============================
Iteration 1
Current scale = 1.0187500000000012
Pressure = -19083.314040
Step reduced to 0.005
New scale = 1.0137500000000013
==============================
Iteration 2
Current scale = 1.0137500000000013
Pressure = 27164.608380
Step reduced to 0.0025
New scale = 1.0162500000000012
==============================
Iteration 3
Current scale = 1.0162500000000012
Pressure = 36171.748100
New scale = 1.0187500000000012
==============================
Iteration 4
Current scale = 1.0187500000000012
Pressure = 5617.240720
New scale = 1.021250000000001
==============================
Iteration 5
Current scale = 1.021250000000001
Pressure = -10733.622180
Step reduced to 0.00125
New scale = 1.0200000000000011
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0200000000000011
==============================
Iteration 1
Current scale = 1.0200000000000011
Pressure = 16349.998300
New scale = 1.0300000000000011
==============================
Iteration 2
Current scale = 1.0300000000000011
Pressure = -23797.990894
Step reduced to 0.005
New scale = 1.0250000000000012
==============================
Iteration 3
Current scale = 1.0250000000000012
Pressure = -6581.933450
New scale = 1.0200000000000014
==============================
Iteration 4
Current scale = 1.0200000000000014
Pressure = -27270.203960
New scale = 1.0150000000000015
==============================
Iteration 5
Current scale = 1.0150000000000015
Pressure = 36757.833090
Step reduced to 0.0025
New scale = 1.0175000000000014
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: 1.0437500000000008
==============================
Iteration 1
Current scale = 1.0437500000000008
Pressure = 31041.899000
New scale = 1.0537500000000009
==============================
Iteration 2
Current scale = 1.0537500000000009
Pressure = 29598.729900
New scale = 1.0637500000000009
==============================
Iteration 3
Current scale = 1.0637500000000009
Pressure = 29791.844500
New scale = 1.0737500000000009
==============================
Iteration 4
Current scale = 1.0737500000000009
Pressure = 19920.138300
New scale = 1.0837500000000009
==============================
Iteration 5
Current scale = 1.0837500000000009
Pressure = -18112.261230
Step reduced to 0.005
New scale = 1.078750000000001
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.078750000000001
==============================
Iteration 1
Current scale = 1.078750000000001
Pressure = 17318.801000
New scale = 1.088750000000001
==============================
Iteration 2
Current scale = 1.088750000000001
Pressure = 6104.511400
New scale = 1.098750000000001
==============================
Iteration 3
Current scale = 1.098750000000001
Pressure = -6766.237870
Step reduced to 0.005
New scale = 1.093750000000001
==============================
Iteration 4
Current scale = 1.093750000000001
Pressure = -9198.932236
New scale = 1.0887500000000012
==============================
Iteration 5
Current scale = 1.0887500000000012
Pressure = -2012.057229
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0887500000000012
==============================
Iteration 1
Current scale = 1.0887500000000012
Pressure = 5839.411000
New scale = 1.0987500000000012
==============================
Iteration 2
Current scale = 1.0987500000000012
Pressure = -5306.049130
Step reduced to 0.005
New scale = 1.0937500000000013
==============================
Iteration 3
Current scale = 1.0937500000000013
Pressure = -2605.023660
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/710341a7-1708-40d3-b0c7-5e625a6a6185/SiC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/710341a7-1708-40d3-b0c7-5e625a6a6185/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          = 2598.37 K
Uncertainty = 108.61 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2598.5532020171054 108.66510652503578
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   2598.5532020171054        108.66510652503578     
 possibilities:
 current fit
           0   2598.5532020171054        108.66510652503578     
 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  -7.406360         0.128814          1000.335045  10.610787            -3634.370107   -0.00000003   down        1.370e-08           P1 (1)
1500/1  -7.351218         0.192843          1497.573400  10.652192            -1027.348463   0.00000056    up          2.270e-09           P1 (1)
2000/1  -7.294777         0.255488          1984.057165  10.685699            2577.483420    -0.00000068   down        3.790e-10           P1 (1)
2400/1  -7.195682         0.309461          2403.195130  10.806841            10215.791685   -0.00000080   down        2.540e-07           P1 (1)
2400/2  -7.154262         0.312083          2423.560990  10.842629            20699.629730   -0.00000046   down        1.190e-08           P1 (1)
2400/3  -7.196938         0.310923          2414.550275  10.715777            25550.367200   -0.00001007   down        5.960e-08           P1 (1)
2400/4  -7.210637         0.308217          2393.539740  10.725352            20970.429880   -0.00000168   down        1.090e-07           P1 (1)
2800/1  -6.638449         0.359737          2793.632320  12.410070            -11535.154407  -0.00000677   down        4.910e-05           P1 (1)
2800/2  -6.290348         0.361255          2805.418310  14.144131            17034.529868   0.00000675    up          8.660e-05           P1 (1)
2800/3  -6.274505         0.360271          2797.774610  14.545460            12923.116872   0.00000241    up          1.400e-04           P1 (1)
2800/4  -6.261526         0.358744          2785.916780  14.634564            13046.131990   0.00000675    up          1.560e-04           P1 (1)
500/1   -7.463071         0.064585          501.551472   10.538892            371.191770     -0.00000004   down        4.890e-09           P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/710341a7-1708-40d3-b0c7-5e625a6a6185/SiC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/710341a7-1708-40d3-b0c7-5e625a6a6185/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          = 2599.08 K
Uncertainty = 109.28 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/710341a7-1708-40d3-b0c7-5e625a6a6185/SiC/Dir_lammps/cost_table.out
Collected 68 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 12
Total log files (incl. subruns)  = 68
Total wall time                 = 10:28:16
Total seconds                  = 37696
Total GPU hours                = 10.47
====================================

=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 2599.080680757855
STD_LMP = 109.2771610403238
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -7.18428172
  PBE_energy_eV_per_atom = -7.03171088
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -6.36635521
  PBE_energy_eV_per_atom = -6.19145906
DH_LMP_raw_PBE = 0.81792652 eV/atom
DH_LMP_PBE = 0.76320026 eV/atom
DH_PBE = 0.78552556 eV/atom
Cp_solid_PBE = 1.36815633e-04 eV/atom/K
Cp_liquid_PBE = 1.36815633e-04 eV/atom/K
Cp_avg_PBE = 1.36815633e-04 eV/atom/K
DeltaT_PBE = 400.00 K
DH_raw_PBE = 0.84025181 eV/atom
MT_PBE = 2675.10955339 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.