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Job f4ff2c8f-6039-491b-a3a5-5dbbb71f94df

Job Information

Name
HfC
MLP
Allegro-OAM-L
Space group
Fm-3m (225)
Materials Project
mp-21075
Status
Completed
Worker
dt-login01.delta.ncsa.illinois.edu-3415789
Created
20260727 18:50:41
Updated
20260813 15:47:13

Melting Temperature

uMLIP: 3798 +/- 106 K
PBE Correction: 3331 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:
   5.6758074699999996        8.0268046500000008        6.5538585600000001     
   2.8379037499999997       -8.0268046500000008        8.1923232000000006     
   10.405647049999999       -2.6756015500000001       -4.9153939199999996     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.815    11.815    11.815    85.588    87.796    87.796
In UNIT-cell, number of atoms:    1    1 total:     2
Inverse Matrix is:
   3.7372869476047149E-002   1.3347453384302555E-002   7.2076248275233804E-002
   6.0403673237795004E-002  -5.8516058387380221E-002  -1.6988532995240373E-002
   4.6236930543448136E-002   6.0108009706482578E-002  -4.1613237489103318E-002
In SUPER-cell, number of atoms:   66   66 total:  132
POSCAR_STRCT atoms = 132
Accepted radius = 11 with 132 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/f4ff2c8f-6039-491b-a3a5-5dbbb71f94df/HfC/Dir_lammps
['Hf', 'C']
elements: ['Hf', 'C']
counts: [66, 66]
solid atom IDs: 1:132
liquid atom IDs: 133:264
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 = -5552.532350
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 23914.302700
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = 9060.964220
New scale = 0.9999999999999999
==============================
Iteration 4
Current scale = 0.9999999999999999
Pressure = -5552.535610
Step reduced to 0.00125
New scale = 0.9987499999999999
==============================
Iteration 5
Current scale = 0.9987499999999999
Pressure = 1742.468257
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.9987499999999999
==============================
Iteration 1
Current scale = 0.9987499999999999
Pressure = 22777.080800
New scale = 1.0087499999999998
==============================
Iteration 2
Current scale = 1.0087499999999998
Pressure = -37219.768400
Step reduced to 0.005
New scale = 1.00375
==============================
Iteration 3
Current scale = 1.00375
Pressure = -8164.990780
New scale = 0.9987499999999999
==============================
Iteration 4
Current scale = 0.9987499999999999
Pressure = 22777.096900
Step reduced to 0.0025
New scale = 1.00125
==============================
Iteration 5
Current scale = 1.00125
Pressure = 6835.978640
New scale = 1.00375
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.00375
==============================
Iteration 1
Current scale = 1.00375
Pressure = 16613.496680
New scale = 1.01375
==============================
Iteration 2
Current scale = 1.01375
Pressure = -38194.555700
Step reduced to 0.005
New scale = 1.00875
==============================
Iteration 3
Current scale = 1.00875
Pressure = -11955.720300
New scale = 1.0037500000000001
==============================
Iteration 4
Current scale = 1.0037500000000001
Pressure = 16462.797300
Step reduced to 0.0025
New scale = 1.00625
==============================
Iteration 5
Current scale = 1.00625
Pressure = 2212.046633
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.00625
==============================
Iteration 1
Current scale = 1.00625
Pressure = 68757.630800
New scale = 1.01625
==============================
Iteration 2
Current scale = 1.01625
Pressure = 14461.819340
New scale = 1.02625
==============================
Iteration 3
Current scale = 1.02625
Pressure = -32967.279400
Step reduced to 0.005
New scale = 1.0212500000000002
==============================
Iteration 4
Current scale = 1.0212500000000002
Pressure = -2772.430994
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/f4ff2c8f-6039-491b-a3a5-5dbbb71f94df/HfC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/f4ff2c8f-6039-491b-a3a5-5dbbb71f94df/HfC/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 = 6609.98 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6626.7348831238605
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: 1.0212500000000002
==============================
Iteration 1
Current scale = 1.0212500000000002
Pressure = 70070.790300
New scale = 1.0312500000000002
==============================
Iteration 2
Current scale = 1.0312500000000002
Pressure = 33370.712900
New scale = 1.0412500000000002
==============================
Iteration 3
Current scale = 1.0412500000000002
Pressure = 584.393530
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/f4ff2c8f-6039-491b-a3a5-5dbbb71f94df/HfC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/f4ff2c8f-6039-491b-a3a5-5dbbb71f94df/HfC/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 = 9746.66 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9726.8256884485818
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: 1.0412500000000002
==============================
Iteration 1
Current scale = 1.0412500000000002
Pressure = 35389.622000
New scale = 1.0512500000000002
==============================
Iteration 2
Current scale = 1.0512500000000002
Pressure = 6832.091720
New scale = 1.0612500000000002
==============================
Iteration 3
Current scale = 1.0612500000000002
Pressure = -29951.094616
Step reduced to 0.005
New scale = 1.0562500000000004
==============================
Iteration 4
Current scale = 1.0562500000000004
Pressure = -10949.102320
New scale = 1.0512500000000005
==============================
Iteration 5
Current scale = 1.0512500000000005
Pressure = 519.446720
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/f4ff2c8f-6039-491b-a3a5-5dbbb71f94df/HfC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/f4ff2c8f-6039-491b-a3a5-5dbbb71f94df/HfC/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 6
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
    3600 |        1 |        0 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3687.32 K
Uncertainty = 12785.65 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12750.265637882474
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 4400.0 K
4400, 4400, 1
Adaptive temp step = 100
4400
Start running job (temp, id) 4400 1000 ...
Using closest available scale or default: 1.0512500000000005
==============================
Iteration 1
Current scale = 1.0512500000000005
Pressure = 21654.095830
New scale = 1.0612500000000005
==============================
Iteration 2
Current scale = 1.0612500000000005
Pressure = 8248.305930
New scale = 1.0712500000000005
==============================
Iteration 3
Current scale = 1.0712500000000005
Pressure = -23088.390540
Step reduced to 0.005
New scale = 1.0662500000000006
==============================
Iteration 4
Current scale = 1.0662500000000006
Pressure = -8941.658360
New scale = 1.0612500000000007
==============================
Iteration 5
Current scale = 1.0612500000000007
Pressure = 5101.252040
Step reduced to 0.0025
New scale = 1.0637500000000006
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/f4ff2c8f-6039-491b-a3a5-5dbbb71f94df/HfC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/f4ff2c8f-6039-491b-a3a5-5dbbb71f94df/HfC/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 6
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 |        1 |        0 |        1
    4400 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3690.31 K
Uncertainty = 17744.27 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3690.3093469999999 17755.088672632170
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4400 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 4000.0000000000000 K
4000, 4000, 1
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1000 ...
Using closest available scale or default: 1.0637500000000006
==============================
Iteration 1
Current scale = 1.0637500000000006
Pressure = -19890.669510
Step reduced to 0.005
New scale = 1.0587500000000007
==============================
Iteration 2
Current scale = 1.0587500000000007
Pressure = 2454.731050
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/f4ff2c8f-6039-491b-a3a5-5dbbb71f94df/HfC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/f4ff2c8f-6039-491b-a3a5-5dbbb71f94df/HfC/Dir_lammps/summary.out
Collected 8 folders
Wrote phase_pred.csv
Label counts:
solid = 6
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
    3600 |        1 |        0 |        1
    4000 |        0 |        1 |        1
    4400 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3712.05 K
Uncertainty = 17725.86 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3712.0509952000002 17732.503788201884
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4000 0 1 1
4400 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
3600, 3600, 4
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1100 ...
Using scale from current temperature folder: 1.0512500000000005
==============================
Iteration 1
Current scale = 1.0512500000000005
Pressure = 11235.301440
New scale = 1.0612500000000005
==============================
Iteration 2
Current scale = 1.0612500000000005
Pressure = -13739.270660
Step reduced to 0.005
New scale = 1.0562500000000006
==============================
Iteration 3
Current scale = 1.0562500000000006
Pressure = -9635.277140
New scale = 1.0512500000000007
==============================
Iteration 4
Current scale = 1.0512500000000007
Pressure = 8672.766750
Step reduced to 0.0025
New scale = 1.0537500000000006
==============================
Iteration 5
Current scale = 1.0537500000000006
Pressure = -5997.307532
Step reduced to 0.00125
New scale = 1.0525000000000007
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0525000000000007
==============================
Iteration 1
Current scale = 1.0525000000000007
Pressure = -6893.245390
Step reduced to 0.005
New scale = 1.0475000000000008
==============================
Iteration 2
Current scale = 1.0475000000000008
Pressure = 14334.681990
Step reduced to 0.0025
New scale = 1.0500000000000007
==============================
Iteration 3
Current scale = 1.0500000000000007
Pressure = 1289.803375
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0500000000000007
==============================
Iteration 1
Current scale = 1.0500000000000007
Pressure = 8274.182920
New scale = 1.0600000000000007
==============================
Iteration 2
Current scale = 1.0600000000000007
Pressure = -28534.738240
Step reduced to 0.005
New scale = 1.0550000000000008
==============================
Iteration 3
Current scale = 1.0550000000000008
Pressure = -4264.353390
Converged!
Now running full trajectory...
Completed!
==============================
4000, 4000, 4
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1100 ...
Using scale from current temperature folder: 1.0587500000000007
==============================
Iteration 1
Current scale = 1.0587500000000007
Pressure = 1171.903830
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1200 ...
Using scale from current temperature folder: 1.0587500000000007
==============================
Iteration 1
Current scale = 1.0587500000000007
Pressure = -1971.676348
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1300 ...
Using scale from current temperature folder: 1.0587500000000007
==============================
Iteration 1
Current scale = 1.0587500000000007
Pressure = -31.047400
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/f4ff2c8f-6039-491b-a3a5-5dbbb71f94df/HfC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/f4ff2c8f-6039-491b-a3a5-5dbbb71f94df/HfC/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 9
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 |        1 |        0 |        1
    3600 |        4 |        0 |        4
    4000 |        0 |        4 |        4
    4400 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3797.42 K
Uncertainty = 105.40 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3798.1180683695038 105.87710740846214
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 4 0 4
4000 0 4 4
4400 0 1 1
 current fit
           1   3798.1180683695038        105.87710740846214     
 possibilities:
 current fit
           0   3798.1180683695038        105.87710740846214     
 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  -10.404161        0.130021          1009.710200  12.854315            -2498.365828   0.00000005    up          1.840e-08              
1500/1  -10.332976        0.191741          1489.013090  12.996761            704.601256     -0.00000042   down        3.250e-09              
2000/1  -10.214773        0.259980          2018.941835  13.178009            17075.998445   -0.00000567   down        2.570e-07              
2800/1  -10.052118        0.367192          2851.522540  13.591782            11112.959345   -0.00003159   down        7.390e-08              
3600/1  -9.635839         0.464160          3604.551595  14.851229            -21246.381900  -0.00002385   down        1.130e-06              
3600/2  -9.774288         0.471248          3659.595840  14.619953            -29031.239000  -0.00004531   down        5.370e-08              
3600/3  -9.814458         0.471372          3660.560440  14.538874            -31412.749900  -0.00004166   down        6.890e-07              
3600/4  -9.845215         0.464770          3609.291430  14.307711            -16515.601902  -0.00004644   down        6.910e-08              
4000/1  -9.470265         0.519494          4034.262205  15.263605            -6878.890392   -0.00001109   down        4.540e-06              
4000/2  -9.532755         0.516719          4012.713890  15.073892            -14636.394781  -0.00001238   down        4.830e-06              
4000/3  -9.328737         0.519241          4032.294045  15.491398            -980.171285    0.00000006    up          3.020e-05              
4000/4  -9.373534         0.518986          4030.319605  15.326218            4858.815021    0.00001248    up          1.330e-05              
4400/1  -9.040175         0.556737          4323.478055  15.930569            24725.622315   0.00004343    up          5.520e-05              
500/1   -10.469929        0.064367          499.857259   12.694259            1008.654832    -0.00000000   down        6.560e-09              
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/f4ff2c8f-6039-491b-a3a5-5dbbb71f94df/HfC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/f4ff2c8f-6039-491b-a3a5-5dbbb71f94df/HfC/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 9
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 |        1 |        0 |        1
    3600 |        4 |        0 |        4
    4000 |        0 |        4 |        4
    4400 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3797.64 K
Uncertainty = 105.55 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/f4ff2c8f-6039-491b-a3a5-5dbbb71f94df/HfC/Dir_lammps/cost_table.out
Collected 62 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 14
Total log files (incl. subruns)  = 62
Total wall time                 = 15:25:41
Total seconds                  = 55541
Total GPU hours                = 15.43
====================================

=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 3797.643713904118
STD_LMP = 105.55048303330646
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -9.81909479
  PBE_energy_eV_per_atom = -11.24518979
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -9.44708712
  PBE_energy_eV_per_atom = -10.90333376
DH_LMP_raw_PBE = 0.37200767 eV/atom
DH_LMP_PBE = 0.24553458 eV/atom
DH_PBE = 0.21538294 eV/atom
Cp_solid_PBE = 2.10788482e-04 eV/atom/K
Cp_liquid_PBE = 1.07654167e-03 eV/atom/K
Cp_avg_PBE = 3.16182723e-04 eV/atom/K
DeltaT_PBE = 400.00 K
DH_raw_PBE = 0.34185603 eV/atom
MT_PBE = 3331.29312358 K
Submitted POSCAR 
Hf1 C1
1.0
   2.8379037399999998    0.0000000000000000    1.6384646400000000
   0.9459679100000000    2.6756015500000001    1.6384646400000000
   0.0000000000000000    0.0000000000000000    3.2769292800000001
Hf C
1 1
direct
   0.0000000000000000   -0.0000000000000000    0.0000000000000000 Hf
   0.5000000000000000    0.5000000000000000    0.5000000000000000 C

Returned Output Files

No output files have been received yet.