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Job efa06466-f795-4442-aa26-078c0a293799

Job Information

Name
HfC
MLP
MatterSim-v1.0.0-5M
Space group
Space group: tol=0.02: P1 (1) tol=0.05: P1 (1) tol=0.1: P1 (1) tol=0.2: None tol=0.5: None tol=1.0: None Symmetrized lattice: [[1.25712727e+01 0.00000000e+00 0.00000000e+00] [8.27130669e-16 1.35080689e+01 0.00000000e+00] [1.60128694e-15 1.60128694e-15 2.61510004e+01]]
Materials Project
mp-21075
Status
Completed
Worker
sc029-2896265
Created
20260724 21:03:47
Updated
20260813 15:46:59

Melting Temperature

uMLIP: 3798 +/- 106 K
PBE Correction: 3469 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
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/efa06466-f795-4442-aa26-078c0a293799/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 = -3959.731390
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 = 14623.216400
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -43236.747800
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -15129.194300
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 14623.197300
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = -820.153991
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0025000000000002
==============================
Iteration 1
Current scale = 1.0025000000000002
Pressure = 38458.955200
New scale = 1.0125000000000002
==============================
Iteration 2
Current scale = 1.0125000000000002
Pressure = -17691.744530
Step reduced to 0.005
New scale = 1.0075000000000003
==============================
Iteration 3
Current scale = 1.0075000000000003
Pressure = 1073.044672
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0075000000000003
==============================
Iteration 1
Current scale = 1.0075000000000003
Pressure = 83658.474200
New scale = 1.0175000000000003
==============================
Iteration 2
Current scale = 1.0175000000000003
Pressure = 43618.439500
New scale = 1.0275000000000003
==============================
Iteration 3
Current scale = 1.0275000000000003
Pressure = -14076.045550
Step reduced to 0.005
New scale = 1.0225000000000004
==============================
Iteration 4
Current scale = 1.0225000000000004
Pressure = 16275.233070
Step reduced to 0.0025
New scale = 1.0250000000000004
==============================
Iteration 5
Current scale = 1.0250000000000004
Pressure = 14718.743229
New scale = 1.0275000000000003
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/efa06466-f795-4442-aa26-078c0a293799/HfC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/efa06466-f795-4442-aa26-078c0a293799/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 = 6628.28 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6624.8653905299216
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: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = 50257.691300
New scale = 1.0375000000000003
==============================
Iteration 2
Current scale = 1.0375000000000003
Pressure = 14277.687860
New scale = 1.0475000000000003
==============================
Iteration 3
Current scale = 1.0475000000000003
Pressure = -14882.678820
Step reduced to 0.005
New scale = 1.0425000000000004
==============================
Iteration 4
Current scale = 1.0425000000000004
Pressure = -4303.217810
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/efa06466-f795-4442-aa26-078c0a293799/HfC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/efa06466-f795-4442-aa26-078c0a293799/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 = 9712.25 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9740.8545294784108
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: 1.0425000000000004
==============================
Iteration 1
Current scale = 1.0425000000000004
Pressure = 31721.277500
New scale = 1.0525000000000004
==============================
Iteration 2
Current scale = 1.0525000000000004
Pressure = -6922.464560
Step reduced to 0.005
New scale = 1.0475000000000005
==============================
Iteration 3
Current scale = 1.0475000000000005
Pressure = 7881.658740
Step reduced to 0.0025
New scale = 1.0500000000000005
==============================
Iteration 4
Current scale = 1.0500000000000005
Pressure = 3863.119330
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/efa06466-f795-4442-aa26-078c0a293799/HfC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/efa06466-f795-4442-aa26-078c0a293799/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 = 12763.45 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12799.107245058669
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: 1.0500000000000005
==============================
Iteration 1
Current scale = 1.0500000000000005
Pressure = 36747.705300
New scale = 1.0600000000000005
==============================
Iteration 2
Current scale = 1.0600000000000005
Pressure = 5999.450820
New scale = 1.0700000000000005
==============================
Iteration 3
Current scale = 1.0700000000000005
Pressure = -24854.228320
Step reduced to 0.005
New scale = 1.0650000000000006
==============================
Iteration 4
Current scale = 1.0650000000000006
Pressure = -11591.312870
New scale = 1.0600000000000007
==============================
Iteration 5
Current scale = 1.0600000000000007
Pressure = 10660.281070
Step reduced to 0.0025
New scale = 1.0625000000000007
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/efa06466-f795-4442-aa26-078c0a293799/HfC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/efa06466-f795-4442-aa26-078c0a293799/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 = 17722.92 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3690.3093469999999 17739.037349089100
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: 1.0625000000000007
==============================
Iteration 1
Current scale = 1.0625000000000007
Pressure = -8556.174370
Step reduced to 0.005
New scale = 1.0575000000000008
==============================
Iteration 2
Current scale = 1.0575000000000008
Pressure = -8368.093061
New scale = 1.0525000000000009
==============================
Iteration 3
Current scale = 1.0525000000000009
Pressure = 20754.244130
Step reduced to 0.0025
New scale = 1.0550000000000008
==============================
Iteration 4
Current scale = 1.0550000000000008
Pressure = 13985.497630
New scale = 1.0575000000000008
==============================
Iteration 5
Current scale = 1.0575000000000008
Pressure = -872.774360
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/efa06466-f795-4442-aa26-078c0a293799/HfC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/efa06466-f795-4442-aa26-078c0a293799/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 = 17773.27 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3712.0509952000002 17740.055444403370
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: 1.0500000000000005
==============================
Iteration 1
Current scale = 1.0500000000000005
Pressure = 1482.637340
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0500000000000005
==============================
Iteration 1
Current scale = 1.0500000000000005
Pressure = 9120.574780
New scale = 1.0600000000000005
==============================
Iteration 2
Current scale = 1.0600000000000005
Pressure = -16920.108120
Step reduced to 0.005
New scale = 1.0550000000000006
==============================
Iteration 3
Current scale = 1.0550000000000006
Pressure = -4296.380960
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0550000000000006
==============================
Iteration 1
Current scale = 1.0550000000000006
Pressure = -8695.892230
Step reduced to 0.005
New scale = 1.0500000000000007
==============================
Iteration 2
Current scale = 1.0500000000000007
Pressure = 12483.698606
Step reduced to 0.0025
New scale = 1.0525000000000007
==============================
Iteration 3
Current scale = 1.0525000000000007
Pressure = 5655.797930
New scale = 1.0550000000000006
==============================
Iteration 4
Current scale = 1.0550000000000006
Pressure = -7106.889390
Step reduced to 0.00125
New scale = 1.0537500000000006
==============================
Iteration 5
Current scale = 1.0537500000000006
Pressure = -2561.797182
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: 1.0575000000000008
==============================
Iteration 1
Current scale = 1.0575000000000008
Pressure = -7687.887820
Step reduced to 0.005
New scale = 1.0525000000000009
==============================
Iteration 2
Current scale = 1.0525000000000009
Pressure = 13985.833910
Step reduced to 0.0025
New scale = 1.0550000000000008
==============================
Iteration 3
Current scale = 1.0550000000000008
Pressure = 5437.089400
New scale = 1.0575000000000008
==============================
Iteration 4
Current scale = 1.0575000000000008
Pressure = -118.473820
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1200 ...
Using scale from current temperature folder: 1.0575000000000008
==============================
Iteration 1
Current scale = 1.0575000000000008
Pressure = -2737.706430
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1300 ...
Using scale from current temperature folder: 1.0575000000000008
==============================
Iteration 1
Current scale = 1.0575000000000008
Pressure = 4022.218370
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/efa06466-f795-4442-aa26-078c0a293799/HfC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/efa06466-f795-4442-aa26-078c0a293799/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          = 3797.87 K
Uncertainty = 105.51 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3797.8115320552442 105.22067884941600
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   3797.8115320552442        105.22067884941600     
 possibilities:
 current fit
           0   3797.8115320552442        105.22067884941600     
 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  -10.400844        0.128932          1001.253608  12.857024            88.368483      -0.00000021   down        8.720e-09           P-1 (2)
1500/1  -10.313116        0.190702          1480.945560  13.018911            2625.246511    0.00000016    up          3.100e-08           P1 (1) 
2000/1  -10.235997        0.258544          2007.786260  13.106741            19184.353840   -0.00001239   down        1.610e-08           P1 (1) 
2800/1  -10.078806        0.371541          2885.295755  13.499509            15290.031055   -0.00003408   down        1.350e-07           P1 (1) 
3600/1  -9.892282         0.471599          3662.324390  14.162597            -15462.369958  -0.00003785   down        9.230e-08           P1 (1) 
3600/2  -9.850577         0.464943          3610.634455  14.422752            -39228.727550  -0.00004833   down        3.280e-07           P1 (1) 
3600/3  -9.746170         0.468811          3640.667160  14.531032            -17742.553730  -0.00003762   down        2.580e-07           P1 (1) 
3600/4  -9.783354         0.468935          3641.630255  14.619278            -38573.852100  -0.00005007   down        4.210e-07           P1 (1) 
4000/1  -9.306365         0.517543          4019.112000  15.452619            247.831576     0.00001344    up          2.620e-05           P1 (1) 
4000/2  -9.410086         0.514409          3994.770235  15.325934            -6516.950729   0.00000167    up          1.040e-05           P1 (1) 
4000/3  -9.318834         0.510522          3964.586605  15.344758            6382.096778    0.00001987    up          2.480e-05           P1 (1) 
4000/4  -9.400928         0.510132          3961.557260  15.182044            3995.085397    0.00000493    up          1.070e-05           P1 (1) 
4400/1  -9.070722         0.551831          4285.385800  15.915810            18170.875185   0.00003334    up          4.540e-05           P1 (1) 
500/1   -10.465796        0.063745          495.024381   12.699865            1918.273453    0.00000003    up          5.340e-10           P-1 (2)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/efa06466-f795-4442-aa26-078c0a293799/HfC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/efa06466-f795-4442-aa26-078c0a293799/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          = 3797.98 K
Uncertainty = 105.48 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/efa06466-f795-4442-aa26-078c0a293799/HfC/Dir_lammps/cost_table.out
Collected 61 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 14
Total log files (incl. subruns)  = 61
Total wall time                 = 2:41:03
Total seconds                  = 9663
Total GPU hours                = 2.68
====================================

=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 3797.9786185964826
STD_LMP = 105.47550887206285
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -9.85418580
  PBE_energy_eV_per_atom = -11.28502365
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -9.34344081
  PBE_energy_eV_per_atom = -10.80839377
DH_LMP_raw_PBE = 0.51074498 eV/atom
DH_LMP_PBE = 0.39331535 eV/atom
DH_PBE = 0.35920025 eV/atom
Cp_solid_PBE = 1.95716049e-04 eV/atom/K
Cp_liquid_PBE = 8.29495028e-04 eV/atom/K
Cp_avg_PBE = 2.93574073e-04 eV/atom/K
DeltaT_PBE = 400.00 K
DH_raw_PBE = 0.47662988 eV/atom
MT_PBE = 3468.55234586 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.