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Job ffed2ee3-c16f-4742-a230-0401c9b3ece7

Job Information

Name
TaSi2
MLP
Allegro-OAM-L
Space group
Space group: tol=0.02: P1 (1) tol=0.05: P1 (1) tol=0.1: P1 (1) tol=0.2: P1 (1) tol=0.5: None tol=1.0: None Symmetrized lattice: [[1.24869872e+01 0.00000000e+00 0.00000000e+00] [7.81468538e-16 1.27623497e+01 0.00000000e+00] [1.56257596e-15 1.56257596e-15 2.55188021e+01]]
Materials Project
mp-517
Status
Completed
Worker
sc022-1815649
Created
20260616 09:47:30
Updated
20260622 14:34:21

Melting Temperature

uMLIP: 2998 +/- 107 K
PBE Correction: 2701 K
Expt Correction: 2456 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:
  -9.5372403400000003        3.1400000000000000E-006   6.5214099499999998     
   4.7686219000000003       -8.2595213600000008        6.5214099499999998     
   4.7686184400000000        8.2595182200000004        6.5214099499999998     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.554    11.554    11.554    91.267    91.267    91.267
In UNIT-cell, number of atoms:    3    6 total:     9
Inverse Matrix is:
  -6.9901422518488479E-002   3.4950691328563738E-002   3.4950731189924741E-002
  -1.4641221772655675E-008  -6.0536199712320563E-002   6.0536214353542339E-002
   5.1113691040590603E-002   5.1113691040590596E-002   5.1113691040590596E-002
In SUPER-cell, number of atoms:   36   72 total:  108
POSCAR_STRCT atoms = 108
Accepted radius = 11 with 108 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/ffed2ee3-c16f-4742-a230-0401c9b3ece7/Ta3Si6/Dir_lammps
['Ta', 'Si']
elements: ['Ta', 'Si']
counts: [36, 72]
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 = -3543.645260
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 = 18022.467600
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -28916.794200
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -5516.946120
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 18022.449900
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = 5991.918440
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 = 20116.503700
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -26120.748500
Step reduced to 0.005
New scale = 1.0100000000000002
==============================
Iteration 3
Current scale = 1.0100000000000002
Pressure = -4863.358990
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0100000000000002
==============================
Iteration 1
Current scale = 1.0100000000000002
Pressure = 32522.779500
New scale = 1.0200000000000002
==============================
Iteration 2
Current scale = 1.0200000000000002
Pressure = -10682.096832
Step reduced to 0.005
New scale = 1.0150000000000003
==============================
Iteration 3
Current scale = 1.0150000000000003
Pressure = 8804.256172
Step reduced to 0.0025
New scale = 1.0175000000000003
==============================
Iteration 4
Current scale = 1.0175000000000003
Pressure = 73.838170
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/ffed2ee3-c16f-4742-a230-0401c9b3ece7/Ta3Si6/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ffed2ee3-c16f-4742-a230-0401c9b3ece7/Ta3Si6/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 = 6616.12 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6625.0946906096478
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: 1.0175000000000003
==============================
Iteration 1
Current scale = 1.0175000000000003
Pressure = 45309.749200
New scale = 1.0275000000000003
==============================
Iteration 2
Current scale = 1.0275000000000003
Pressure = 8356.221440
New scale = 1.0375000000000003
==============================
Iteration 3
Current scale = 1.0375000000000003
Pressure = -16038.509780
Step reduced to 0.005
New scale = 1.0325000000000004
==============================
Iteration 4
Current scale = 1.0325000000000004
Pressure = -3615.980840
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/ffed2ee3-c16f-4742-a230-0401c9b3ece7/Ta3Si6/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ffed2ee3-c16f-4742-a230-0401c9b3ece7/Ta3Si6/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 = 9719.72 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9734.5128180541851
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: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = 36172.573310
New scale = 1.0425000000000004
==============================
Iteration 2
Current scale = 1.0425000000000004
Pressure = 1047.282090
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/ffed2ee3-c16f-4742-a230-0401c9b3ece7/Ta3Si6/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ffed2ee3-c16f-4742-a230-0401c9b3ece7/Ta3Si6/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 = 14272.58 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14302.306536382494
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: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = 21111.714400
New scale = 1.0425000000000004
==============================
Iteration 2
Current scale = 1.0425000000000004
Pressure = -14060.844010
Step reduced to 0.005
New scale = 1.0375000000000005
==============================
Iteration 3
Current scale = 1.0375000000000005
Pressure = 4593.055900
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/ffed2ee3-c16f-4742-a230-0401c9b3ece7/Ta3Si6/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ffed2ee3-c16f-4742-a230-0401c9b3ece7/Ta3Si6/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 = 14383.94 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2889.2136659999996 14361.692808177369
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: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = -4886.984980
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = 364.998315
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = -1947.572410
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: 1.0375000000000005
==============================
Iteration 1
Current scale = 1.0375000000000005
Pressure = 12600.069710
New scale = 1.0475000000000005
==============================
Iteration 2
Current scale = 1.0475000000000005
Pressure = -29283.425850
Step reduced to 0.005
New scale = 1.0425000000000006
==============================
Iteration 3
Current scale = 1.0425000000000006
Pressure = -10244.986780
New scale = 1.0375000000000008
==============================
Iteration 4
Current scale = 1.0375000000000008
Pressure = -52.898463
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0375000000000008
==============================
Iteration 1
Current scale = 1.0375000000000008
Pressure = -1672.115633
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0375000000000008
==============================
Iteration 1
Current scale = 1.0375000000000008
Pressure = 5424.654750
New scale = 1.0475000000000008
==============================
Iteration 2
Current scale = 1.0475000000000008
Pressure = -5535.093317
Step reduced to 0.005
New scale = 1.0425000000000009
==============================
Iteration 3
Current scale = 1.0425000000000009
Pressure = -19895.015860
New scale = 1.037500000000001
==============================
Iteration 4
Current scale = 1.037500000000001
Pressure = 2064.872790
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/ffed2ee3-c16f-4742-a230-0401c9b3ece7/Ta3Si6/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ffed2ee3-c16f-4742-a230-0401c9b3ece7/Ta3Si6/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          = 2997.59 K
Uncertainty = 106.59 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2997.9758681824760 106.65685828026490
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   2997.9758681824760        106.65685828026490     
 possibilities:
 current fit
           0   2997.9758681824760        106.65685828026490     
 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  -7.912482         0.127463          990.680080   15.072211            -2012.291412  0.00000081    up          3.870e-09           P6_222 (180)
1500/1  -7.842155         0.195393          1518.659715  15.301579            -2356.660265  -0.00000008   down        9.130e-09           P1 (1)      
2000/1  -7.762047         0.256335          1992.318435  15.507266            4418.415010   0.00000002    up          1.830e-08           P1 (1)      
2800/1  -7.613167         0.357140          2775.803675  15.957957            10913.902290  -0.00000172   down        1.550e-09           P1 (1)      
2800/2  -7.579782         0.357474          2778.404130  16.106412            6271.305986   -0.00000381   down        1.060e-07           P1 (1)      
2800/3  -7.605552         0.359236          2792.096075  16.026832            5740.126014   -0.00000596   down        7.450e-08           P1 (1)      
2800/4  -7.580105         0.361030          2806.042260  16.136791            4635.141878   -0.00000476   down        9.150e-09           P1 (1)      
3200/1  -7.046336         0.410945          3193.998760  18.972758            -4505.186360  0.00002369    up          8.740e-05           P1 (1)      
3200/2  -7.243182         0.395209          3071.693155  17.023174            43864.934250  0.00004276    up          2.750e-05           P1 (1)      
3200/3  -7.068508         0.404141          3141.110040  18.624897            8364.939915   0.00002998    up          8.930e-05           P1 (1)      
3200/4  -7.061833         0.407794          3169.503250  18.749823            4738.963915   0.00002980    up          8.210e-05           P1 (1)      
3600/1  -6.992676         0.460352          3578.002930  19.248581            -627.198165   0.00001886    up          1.500e-04           P1 (1)      
500/1   -7.984126         0.064483          501.185455   14.834543            1141.559337   -0.00000002   down        9.030e-09           P6_222 (180)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/ffed2ee3-c16f-4742-a230-0401c9b3ece7/Ta3Si6/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ffed2ee3-c16f-4742-a230-0401c9b3ece7/Ta3Si6/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          = 2997.52 K
Uncertainty = 106.90 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/ffed2ee3-c16f-4742-a230-0401c9b3ece7/Ta3Si6/Dir_lammps/cost_table.out
Collected 47 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 13
Total log files (incl. subruns)  = 47
Total wall time                 = 14:20:57
Total seconds                  = 51657
Total GPU hours                = 14.35
====================================

=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 2997.5208644555682
STD_LMP = 106.90390240844845
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -7.58867442
  PBE_energy_eV_per_atom = -7.58428494
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -7.07732419
  PBE_energy_eV_per_atom = -7.11437054
DH_LMP_raw_PBE = 0.51135023 eV/atom
DH_LMP_PBE = 0.41870903 eV/atom
DH_PBE = 0.37727320 eV/atom
Cp_solid_PBE = 1.73088799e-04 eV/atom/K
Cp_liquid_PBE = 2.90117188e-04 eV/atom/K
Cp_avg_PBE = 2.31602993e-04 eV/atom/K
DeltaT_PBE = 400.00 K
DH_raw_PBE = 0.46991439 eV/atom
MT_PBE = 2700.88340298 K
Submitted POSCAR 
Ta3 Si6
1.0
   4.7686201700000002   -0.0000015700000000    0.0000000000000000
  -2.3843109500000002    4.1297606800000004    0.0000000000000000
   0.0000000000000000    0.0000000000000000    6.5214099499999998
Ta Si
3 6
direct
  -0.0000000300000000    0.4999999900000000    0.1666452000000000 Ta
   0.5000000000000000    0.5000000000000000    0.8333467400000000 Ta
   0.5000000100000001    0.0000000100000000    0.5000080900000000 Ta
   0.8413831700000000    0.6827673300000000    0.5000023000000000 Si
   0.1586168400000000    0.8413831100000000    0.8333196600000000 Si
   0.6827659000000000    0.8413824300000000    0.1666780300000000 Si
   0.1586168300000000    0.3172326700000000    0.5000023000000000 Si
   0.8413831700000000    0.1586168900000000    0.8333196600000000 Si
   0.3172341000000000    0.1586175700000000    0.1666780300000000 Si

Returned Output Files

No output files have been received yet.