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Job 6b37704e-f914-4ec9-b696-77c93d09557b

Job Information

Name
Si2Mo
MLP
MatterSim-v1.0.0-5M
Space group
I4/mmm (139)
Materials Project
mp-aaaaadvs
Status
Completed
Worker
sc046-949877
Created
20260810 12:02:21
Updated
20260919 20:50:32

Melting Temperature

uMLIP: 1877 +/- 45 K
PBE-corrected MT: 2123 ± 387 K unreliable
R2SCAN-corrected MT: 1654 ± 535 K unreliable
Reported uncertainties are propagated standard errors from the solid/liquid enthalpy sampling and the uncorrected melting-temperature uncertainty.
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:
  -3.8687179999999999        5.9147399600000004        7.9043203200000001     
   8.9766551600000000       -2.0843480000000001E-002   5.6434614000000005     
   4.7178572200000000        8.9033751599999995       -5.6521472999999993     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    10.603    10.603    11.553    85.192    94.808    85.022
In UNIT-cell, number of atoms:    2    1 total:     3
Inverse Matrix is:
  -3.9039911374718121E-002   8.0844594528489966E-002   2.6124475533396092E-002
   6.0250149284120626E-002  -1.2012963643715509E-002   7.2263117177890315E-002
   6.2320554663385611E-002   4.8558064275991027E-002  -4.1287461142468118E-002
In SUPER-cell, number of atoms:   64   32 total:   96
POSCAR_STRCT atoms = 96
Accepted radius = 11 with 96 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/6b37704e-f914-4ec9-b696-77c93d09557b/Si2Mo/Dir_lammps
['Si', 'Mo']
elements: ['Si', 'Mo']
counts: [64, 32]
solid atom IDs: 1:96
liquid atom IDs: 97:192
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 = -21.159765
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 = 22658.139700
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -26540.051400
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -2727.120897
Converged!
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 = 50942.411500
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -2091.777320
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = 83826.143500
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = 54037.630900
New scale = 1.0350000000000001
==============================
Iteration 3
Current scale = 1.0350000000000001
Pressure = 12078.975750
New scale = 1.0450000000000002
==============================
Iteration 4
Current scale = 1.0450000000000002
Pressure = -21337.919290
Step reduced to 0.005
New scale = 1.0400000000000003
==============================
Iteration 5
Current scale = 1.0400000000000003
Pressure = -4279.010360
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/6b37704e-f914-4ec9-b696-77c93d09557b/Si2Mo/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/6b37704e-f914-4ec9-b696-77c93d09557b/Si2Mo/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 1
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1514.74 K
Uncertainty = 7251.88 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1514.7393730000001 7247.5437192518530
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1750.0000000000000 K
1750, 1750, 1
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1000 ...
Using closest available scale or default: 1.0400000000000003
==============================
Iteration 1
Current scale = 1.0400000000000003
Pressure = -28717.554900
Step reduced to 0.005
New scale = 1.0350000000000004
==============================
Iteration 2
Current scale = 1.0350000000000004
Pressure = -15511.484590
New scale = 1.0300000000000005
==============================
Iteration 3
Current scale = 1.0300000000000005
Pressure = 2661.465678
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/6b37704e-f914-4ec9-b696-77c93d09557b/Si2Mo/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/6b37704e-f914-4ec9-b696-77c93d09557b/Si2Mo/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
    1750 |        1 |        0 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1771.86 K
Uncertainty = 6963.73 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1771.8571099999999 7005.6743683813147
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1875.0000000000000 K
1875, 1875, 1
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1000 ...
Using closest available scale or default: 1.0400000000000003
==============================
Iteration 1
Current scale = 1.0400000000000003
Pressure = -11367.810880
Step reduced to 0.005
New scale = 1.0350000000000004
==============================
Iteration 2
Current scale = 1.0350000000000004
Pressure = 1932.051224
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/6b37704e-f914-4ec9-b696-77c93d09557b/Si2Mo/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/6b37704e-f914-4ec9-b696-77c93d09557b/Si2Mo/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 2
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    1750 |        1 |        0 |        1
    1875 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1793.55 K
Uncertainty = 6981.27 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1793.5516874999998 6991.6774248075681
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
1750, 1750, 4
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1100 ...
Using scale from current temperature folder: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = 12091.204530
New scale = 1.0400000000000005
==============================
Iteration 2
Current scale = 1.0400000000000005
Pressure = -23604.965300
Step reduced to 0.005
New scale = 1.0350000000000006
==============================
Iteration 3
Current scale = 1.0350000000000006
Pressure = -14421.504260
New scale = 1.0300000000000007
==============================
Iteration 4
Current scale = 1.0300000000000007
Pressure = 1546.657099
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1200 ...
Using scale from current temperature folder: 1.0300000000000007
==============================
Iteration 1
Current scale = 1.0300000000000007
Pressure = 8107.700864
New scale = 1.0400000000000007
==============================
Iteration 2
Current scale = 1.0400000000000007
Pressure = -20826.293300
Step reduced to 0.005
New scale = 1.0350000000000008
==============================
Iteration 3
Current scale = 1.0350000000000008
Pressure = -6543.396010
New scale = 1.030000000000001
==============================
Iteration 4
Current scale = 1.030000000000001
Pressure = 9820.429530
Step reduced to 0.0025
New scale = 1.0325000000000009
==============================
Iteration 5
Current scale = 1.0325000000000009
Pressure = 5081.999105
New scale = 1.0350000000000008
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1300 ...
Using scale from current temperature folder: 1.0350000000000008
==============================
Iteration 1
Current scale = 1.0350000000000008
Pressure = -1531.457230
Converged!
Now running full trajectory...
Completed!
==============================
1875, 1875, 4
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1100 ...
Using scale from current temperature folder: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004

=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 1876.9679749595714
STD_LMP = 44.46029541896981
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -7.23539757
  PBE_energy_eV_per_atom = -7.26498898
  N_solid_PBE = 6
  SEM_lammps_solid_PBE = 9.65902204e-03 eV/atom
  SEM_PBE_solid = 1.19467330e-02 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -7.15278342
  PBE_energy_eV_per_atom = -7.18501383
  N_liquid_PBE = 6
  SEM_lammps_liquid_PBE = 8.19552697e-03 eV/atom
  SEM_PBE_liquid = 7.71496359e-03 eV/atom
DH_LMP_raw_PBE = 0.08261415 eV/atom
DH_LMP_PBE = -0.02010312 eV/atom
DH_PBE = -0.02274212 eV/atom
STD_DH_LMP_PBE = 1.26674137e-02 eV/atom
STD_DH_PBE = 1.42212901e-02 eV/atom
COV_DH_PBE_LMP = 1.72698380e-04 (eV/atom)^2
Cp_solid_PBE = 5.24814583e-04 eV/atom/K
Cp_liquid_PBE = 7.07792708e-04 eV/atom/K
Cp_avg_PBE = 6.16303646e-04 eV/atom/K
DeltaT_PBE = 166.67 K
DH_raw_PBE = 0.07997515 eV/atom
MT_PBE = 2123.36315203 K
STD_PBE = 386.71115518 K

=== R2SCAN correction ===
N rows with R2SCAN energy = 12
MT_LMP = 1876.9679749595714
STD_LMP = 44.46029541896981
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -7.23539757
  R2SCAN_energy_eV_per_atom = -14.47954822
  N_solid_R2SCAN = 6
  SEM_lammps_solid_R2SCAN = 9.65902204e-03 eV/atom
  SEM_R2SCAN_solid = 1.25776058e-02 eV/atom
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -7.15278342
  R2SCAN_energy_eV_per_atom = -14.39454271
  N_liquid_R2SCAN = 6
  SEM_lammps_liquid_R2SCAN = 8.19552697e-03 eV/atom
  SEM_R2SCAN_liquid = 8.97806626e-03 eV/atom
DH_LMP_raw_R2SCAN = 0.08261415 eV/atom
DH_LMP_R2SCAN = -0.02010312 eV/atom
DH_R2SCAN = -0.01771177 eV/atom
STD_DH_LMP_R2SCAN = 1.26674137e-02 eV/atom
STD_DH_R2SCAN = 1.54532146e-02 eV/atom
COV_DH_R2SCAN_LMP = 1.87660833e-04 (eV/atom)^2
Cp_solid_R2SCAN = 5.24814583e-04 eV/atom/K
Cp_liquid_R2SCAN = 7.07792708e-04 eV/atom/K
Cp_avg_R2SCAN = 6.16303646e-04 eV/atom/K
DeltaT_R2SCAN = 166.67 K
DH_raw_R2SCAN = 0.08500551 eV/atom
MT_R2SCAN = 1653.69416323 K
STD_R2SCAN = 535.21895523 K
=== DFT corrections end ===
Pressure = 2333.883131
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1200 ...
Using scale from current temperature folder: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = -1152.609215
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1300 ...
Using scale from current temperature folder: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = -1932.106376
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/6b37704e-f914-4ec9-b696-77c93d09557b/Si2Mo/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/6b37704e-f914-4ec9-b696-77c93d09557b/Si2Mo/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 3
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    1750 |        4 |        0 |        4
    1875 |        2 |        2 |        4
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1879.13 K
Uncertainty = 5981.66 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1879.1342239999999 5979.8331004409920
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 4 0 4
1875 2 2 4
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.0400000000000003
==============================
Iteration 1
Current scale = 1.0400000000000003
Pressure = 4203.115960
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0400000000000003
==============================
Iteration 1
Current scale = 1.0400000000000003
Pressure = -2077.552230
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0400000000000003
==============================
Iteration 1
Current scale = 1.0400000000000003
Pressure = -1752.342652
Converged!
Now running full trajectory...
Completed!
==============================
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
Wrote /data/qhong7/qhong7/sluschi_auto/6b37704e-f914-4ec9-b696-77c93d09557b/Si2Mo/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/6b37704e-f914-4ec9-b696-77c93d09557b/Si2Mo/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 6
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    1750 |        4 |        0 |        4
    1875 |        2 |        2 |        4
    2000 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1876.71 K
Uncertainty = 44.16 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1876.6910681219924 44.156164638815959
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 4 0 4
1875 2 2 4
2000 0 4 4
 current fit
           1   1876.6910681219924        44.156164638815959     
 possibilities:
 current fit
           0   1876.6910681219924        44.156164638815959     
 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  -7.582511         0.130312          1013.413856  13.985051            -1244.767129  -0.00000050   down        6.980e-10           P1 (1)
1500/1  -7.475218         0.192563          1497.529400  14.241901            -808.986110   0.00000020    up          2.740e-07           P1 (1)
1750/1  -7.241539         0.229608          1785.626245  15.074137            -1249.714992  -0.00000151   down        1.480e-06           P1 (1)
1750/2  -7.283992         0.227115          1766.234920  14.866913            1262.433481   -0.00000875   down        1.880e-06           P1 (1)
1750/3  -7.252155         0.225127          1750.779650  14.972937            1130.494706   -0.00000654   down        6.710e-07           P1 (1)
1750/4  -7.229132         0.222771          1732.451735  15.035788            2123.766668   -0.00000699   down        2.350e-06           P1 (1)
1875/1  -7.192908         0.243394          1892.837780  15.195243            3663.573660   -0.00000481   down        3.850e-06           P1 (1)
1875/2  -7.195724         0.243437          1893.167780  15.183733            4321.295212   -0.00000210   down        1.370e-06           P1 (1)
1875/3  -7.229062         0.244603          1902.242310  15.033325            5136.597241   -0.00000539   down        5.400e-06           P1 (1)
1875/4  -7.192021         0.238421          1854.163990  15.164706            6756.161131   -0.00000027   down        2.760e-06           P1 (1)
2000/1  -7.110840         0.261267          2031.835640  15.662105            -2788.633370  -0.00000396   down        8.170e-06           P1 (1)
2000/2  -7.110457         0.253984          1975.192200  15.543812            104.224877    -0.00000199   down        6.180e-06           P1 (1)
2000/3  -7.153928         0.257637          2003.599015  15.328928            2216.141864   -0.00000177   down        4.980e-06           P1 (1)
2000/4  -7.130129         0.259546          2018.448730  15.449234            2315.050943   -0.00000285   down        8.210e-06           P1 (1)
500/1   -7.650467         0.064828          504.157693   13.784135            55.168099     -0.00000018   down        1.020e-09           P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/6b37704e-f914-4ec9-b696-77c93d09557b/Si2Mo/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/6b37704e-f914-4ec9-b696-77c93d09557b/Si2Mo/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 6
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    1750 |        4 |        0 |        4
    1875 |        2 |        2 |        4
    2000 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1876.97 K
Uncertainty = 44.46 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/6b37704e-f914-4ec9-b696-77c93d09557b/Si2Mo/Dir_lammps/cost_table.out
Collected 47 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 15
Total log files (incl. subruns)  = 47
Total wall time                 = 1:40:16
Total seconds                  = 6016
Total GPU hours                = 1.67
====================================
Submitted POSCAR 
Si2 Mo1
1.0
   2.9982396200000001   -0.0000000000000000   -1.1304294600000000
  -0.4262073400000000    2.9677917200000001   -1.1304294600000000
  -0.0090318500000000   -0.0104217400000000    4.5173748900000001
Si Mo
2 1
direct
   0.6645696300000000    0.6645696300000000    0.3291412600000000 Si
   0.3354303700000000    0.3354303700000000    0.6708587400000000 Si
  -0.0000000000000000   -0.0000000000000000   -0.0000000000000000 Mo

Returned Output Files

No output files have been received yet.