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Job 994ff6fe-e588-4190-ab96-5acbfb550e4a

Job Information

Name
Ni3Sn
MLP
Allegro-OAM-L
Space group
Pm-3m (221)
Materials Project
mp-11522
Status
Completed
Worker
sc022-1815649
Created
20260616 05:59:36
Updated
20260622 14:33:46

Melting Temperature

uMLIP: 1687 +/- 34 K
PBE Correction: 1545 K
Expt Correction: 1285 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:
   0.0000000000000000        0.0000000000000000       -11.068659660000000     
   0.0000000000000000        11.068759620000000        0.0000000000000000     
   11.068662690000000        0.0000000000000000        0.0000000000000000     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.069    11.069    11.069    90.000    90.000    90.000
In UNIT-cell, number of atoms:    3    1 total:     4
Inverse Matrix is:
   0.0000000000000000       -0.0000000000000000        9.0345150810626065E-002
   0.0000000000000000        9.0344359651022943E-002  -0.0000000000000000     
  -9.0345175542239045E-002   0.0000000000000000        0.0000000000000000     
In SUPER-cell, number of atoms:   81   27 total:  108
POSCAR_STRCT atoms = 108
Accepted radius = 11 with 108 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/994ff6fe-e588-4190-ab96-5acbfb550e4a/Ni3Sn/Dir_lammps
['Ni', 'Sn']
elements: ['Ni', 'Sn']
counts: [81, 27]
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 = 11406.087300
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -25971.208300
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -8057.009400
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 11406.086420
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = 1443.657075
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0025000000000002
==============================
Iteration 1
Current scale = 1.0025000000000002
Pressure = 32108.565600
New scale = 1.0125000000000002
==============================
Iteration 2
Current scale = 1.0125000000000002
Pressure = -5572.686390
Step reduced to 0.005
New scale = 1.0075000000000003
==============================
Iteration 3
Current scale = 1.0075000000000003
Pressure = 13566.849270
Step reduced to 0.0025
New scale = 1.0100000000000002
==============================
Iteration 4
Current scale = 1.0100000000000002
Pressure = 4107.944830
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0100000000000002
==============================
Iteration 1
Current scale = 1.0100000000000002
Pressure = 45096.885400
New scale = 1.0200000000000002
==============================
Iteration 2
Current scale = 1.0200000000000002
Pressure = 11062.731870
New scale = 1.0300000000000002
==============================
Iteration 3
Current scale = 1.0300000000000002
Pressure = -15189.145940
Step reduced to 0.005
New scale = 1.0250000000000004
==============================
Iteration 4
Current scale = 1.0250000000000004
Pressure = -2933.320167
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0250000000000004
==============================
Iteration 1
Current scale = 1.0250000000000004
Pressure = 57343.712300
New scale = 1.0350000000000004
==============================
Iteration 2
Current scale = 1.0350000000000004
Pressure = 29131.279500
New scale = 1.0450000000000004
==============================
Iteration 3
Current scale = 1.0450000000000004
Pressure = 6562.308450
New scale = 1.0550000000000004
==============================
Iteration 4
Current scale = 1.0550000000000004
Pressure = -10069.114845
Step reduced to 0.005
New scale = 1.0500000000000005
==============================
Iteration 5
Current scale = 1.0500000000000005
Pressure = -2062.541310
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/994ff6fe-e588-4190-ab96-5acbfb550e4a/Ni3Sn/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/994ff6fe-e588-4190-ab96-5acbfb550e4a/Ni3Sn/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 = 7265.55 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1514.7393730000001 7256.6623521665952
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: 1.0500000000000005
==============================
Iteration 1
Current scale = 1.0500000000000005
Pressure = -26752.769690
Step reduced to 0.005
New scale = 1.0450000000000006
==============================
Iteration 2
Current scale = 1.0450000000000006
Pressure = -19028.652197
New scale = 1.0400000000000007
==============================
Iteration 3
Current scale = 1.0400000000000007
Pressure = -8057.049281
New scale = 1.0350000000000008
==============================
Iteration 4
Current scale = 1.0350000000000008
Pressure = 4697.543580
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/994ff6fe-e588-4190-ab96-5acbfb550e4a/Ni3Sn/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/994ff6fe-e588-4190-ab96-5acbfb550e4a/Ni3Sn/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
    1500 |        1 |        0 |        1
    1750 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1539.20 K
Uncertainty = 7269.26 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1539.1992590000000 7273.4614189967351
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1625.0000000000000 K
1625, 1625, 1
Adaptive temp step = 100
1625
Start running job (temp, id) 1625 1000 ...
Using closest available scale or default: 1.0250000000000004
==============================
Iteration 1
Current scale = 1.0250000000000004
Pressure = 14068.531330
New scale = 1.0350000000000004
==============================
Iteration 2
Current scale = 1.0350000000000004
Pressure = -9584.086055
Step reduced to 0.005
New scale = 1.0300000000000005
==============================
Iteration 3
Current scale = 1.0300000000000005
Pressure = -1061.450210
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/994ff6fe-e588-4190-ab96-5acbfb550e4a/Ni3Sn/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/994ff6fe-e588-4190-ab96-5acbfb550e4a/Ni3Sn/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
    1625 |        1 |        0 |        1
    1750 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1655.45 K
Uncertainty = 6993.23 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1655.4482070000001 7022.4551642358738
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 1 0 1
1750 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
1625, 1625, 4
Adaptive temp step = 100
1625
Start running job (temp, id) 1625 1100 ...
Using scale from current temperature folder: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = 2658.214720
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1625 1200 ...
Using scale from current temperature folder: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = 2567.376284
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1625 1300 ...
Using scale from current temperature folder: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = 3782.490830
Converged!
Now running full trajectory...
Completed!
==============================
1750, 1750, 4
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1100 ...
Using scale from current temperature folder: 1.0350000000000008
==============================
Iteration 1
Current scale = 1.0350000000000008
Pressure = 1026.861550
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1200 ...
Using scale from current temperature folder: 1.0350000000000008
==============================
Iteration 1
Current scale = 1.0350000000000008
Pressure = -3722.248807
Converged!
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 = 3177.008870
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/994ff6fe-e588-4190-ab96-5acbfb550e4a/Ni3Sn/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/994ff6fe-e588-4190-ab96-5acbfb550e4a/Ni3Sn/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 5
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    1625 |        4 |        0 |        4
    1750 |        0 |        4 |        4
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1687.16 K
Uncertainty = 33.47 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1687.1895216418848 33.429186729274868
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 4 0 4
1750 0 4 4
2000 0 1 1
 current fit
           1   1687.1895216418848        33.429186729274868     
 possibilities:
 current fit
           0   1687.1895216418848        33.429186729274868     
 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  -5.382293         0.127197          988.618483   13.573309            3552.249062   -0.00000015   down        1.090e-08           P1 (1)     
1500/1  -5.273845         0.191589          1489.090005  14.143751            423.661490    0.00000030    up          1.350e-07           P1 (1)     
1625/1  -5.254824         0.210503          1636.099785  14.229724            346.318947    -0.00000326   down        1.320e-08           P1 (1)     
1625/2  -5.244506         0.211265          1642.016695  14.288433            167.836136    -0.00000327   down        8.890e-07           P1 (1)     
1625/3  -5.204135         0.208256          1618.633055  14.516215            -1207.055744  0.00000346    up          2.200e-07           P1 (1)     
1625/4  -5.171803         0.207944          1616.204410  14.684948            3060.139984   0.00000691    up          1.540e-06           P1 (1)     
1750/1  -5.048835         0.224892          1747.933300  15.591219            -2637.162150  0.00001652    up          4.260e-05           P1 (1)     
1750/2  -5.086529         0.222064          1725.955070  15.070075            13179.453782  0.00001907    up          1.240e-05           P1 (1)     
1750/3  -5.049671         0.222478          1729.172485  15.503618            3340.588572   0.00001903    up          4.730e-05           P1 (1)     
1750/4  -5.044552         0.224459          1744.566950  15.716171            -6585.568199  0.00001426    up          3.070e-05           P1 (1)     
2000/1  -4.973390         0.255119          1982.867325  16.186030            -4625.138326  0.00001132    up          4.960e-05           P1 (1)     
500/1   -5.457481         0.063650          494.708507   13.264845            -861.641120   0.00000021    up          2.640e-09           Pm-3m (221)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/994ff6fe-e588-4190-ab96-5acbfb550e4a/Ni3Sn/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/994ff6fe-e588-4190-ab96-5acbfb550e4a/Ni3Sn/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 5
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    1625 |        4 |        0 |        4
    1750 |        0 |        4 |        4
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1687.15 K
Uncertainty = 33.37 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/994ff6fe-e588-4190-ab96-5acbfb550e4a/Ni3Sn/Dir_lammps/cost_table.out
Collected 43 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 12
Total log files (incl. subruns)  = 43
Total wall time                 = 15:20:07
Total seconds                  = 55207
Total GPU hours                = 15.34
====================================

=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 1687.152769545776
STD_LMP = 33.36725100885604
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -5.21931204
  PBE_energy_eV_per_atom = -4.96679777
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -5.04923461
  PBE_energy_eV_per_atom = -4.80819320
DH_LMP_raw_PBE = 0.17007743 eV/atom
DH_LMP_PBE = 0.13609668 eV/atom
DH_PBE = 0.12462382 eV/atom
Cp_solid_PBE = 2.07099872e-04 eV/atom/K
Cp_liquid_PBE = 3.36592130e-04 eV/atom/K
Cp_avg_PBE = 2.71846001e-04 eV/atom/K
DeltaT_PBE = 125.00 K
DH_raw_PBE = 0.15860457 eV/atom
MT_PBE = 1544.92692082 K
Submitted POSCAR 
Ni3 Sn1
1.0
   3.6895542300000002    0.0000000000000000   -0.0000000000000000
   0.0000000000000000    3.6895865400000001   -0.0000000000000000
   0.0000000000000000    0.0000000000000000    3.6895532200000001
Ni Sn
3 1
direct
   0.0000000000000000    0.5000000000000000    0.5000000000000000 Ni
   0.5000000000000000    0.5000000000000000    0.0000000000000000 Ni
   0.5000000000000000    0.0000000000000000    0.5000000000000000 Ni
  -0.0000000000000000   -0.0000000000000000   -0.0000000000000000 Sn

Returned Output Files

No output files have been received yet.