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Job ad8c05b8-a3cd-4898-998f-3660ee29367a

Job Information

Name
HfC
MLP
PET-MAD-S-v1.5
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: [[1.26376984e+01 0.00000000e+00 0.00000000e+00] [8.31370396e-16 1.35773089e+01 0.00000000e+00] [1.60961479e-15 1.60961479e-15 2.62870044e+01]]
Materials Project
mp-21075
Status
Completed
Worker
sc029-2896265
Created
20260729 22:36:53
Updated
20260813 15:44:56

Melting Temperature

uMLIP: 4199 +/- 107 K
PBE Correction: 3310 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/ad8c05b8-a3cd-4898-998f-3660ee29367a/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 = -4677.410851
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 = 16660.487610
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -42404.955300
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -13254.877520
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 16660.591870
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = 1734.727239
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 = 24526.979400
New scale = 1.0125000000000002
==============================
Iteration 2
Current scale = 1.0125000000000002
Pressure = -32667.589700
Step reduced to 0.005
New scale = 1.0075000000000003
==============================
Iteration 3
Current scale = 1.0075000000000003
Pressure = -4018.511743
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 = 61847.929200
New scale = 1.0175000000000003
==============================
Iteration 2
Current scale = 1.0175000000000003
Pressure = -2179.891930
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/ad8c05b8-a3cd-4898-998f-3660ee29367a/HfC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ad8c05b8-a3cd-4898-998f-3660ee29367a/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 = 6627.58 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6615.5246956867204
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 = 90071.857400
New scale = 1.0275000000000003
==============================
Iteration 2
Current scale = 1.0275000000000003
Pressure = 52359.070241
New scale = 1.0375000000000003
==============================
Iteration 3
Current scale = 1.0375000000000003
Pressure = 12890.385710
New scale = 1.0475000000000003
==============================
Iteration 4
Current scale = 1.0475000000000003
Pressure = -17496.372160
Step reduced to 0.005
New scale = 1.0425000000000004
==============================
Iteration 5
Current scale = 1.0425000000000004
Pressure = -3332.897434
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/ad8c05b8-a3cd-4898-998f-3660ee29367a/HfC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ad8c05b8-a3cd-4898-998f-3660ee29367a/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 = 9736.08 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9733.2288949982139
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 = 36500.338600
New scale = 1.0525000000000004
==============================
Iteration 2
Current scale = 1.0525000000000004
Pressure = -8058.211983
Step reduced to 0.005
New scale = 1.0475000000000005
==============================
Iteration 3
Current scale = 1.0475000000000005
Pressure = 4358.051107
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/ad8c05b8-a3cd-4898-998f-3660ee29367a/HfC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ad8c05b8-a3cd-4898-998f-3660ee29367a/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 = 12756.29 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12755.090535160160
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: 1.0475000000000005
==============================
Iteration 1
Current scale = 1.0475000000000005
Pressure = 32445.915100
New scale = 1.0575000000000006
==============================
Iteration 2
Current scale = 1.0575000000000006
Pressure = 11269.722440
New scale = 1.0675000000000006
==============================
Iteration 3
Current scale = 1.0675000000000006
Pressure = -17270.595420
Step reduced to 0.005
New scale = 1.0625000000000007
==============================
Iteration 4
Current scale = 1.0625000000000007
Pressure = -13416.758251
New scale = 1.0575000000000008
==============================
Iteration 5
Current scale = 1.0575000000000008
Pressure = 9422.527230
Step reduced to 0.0025
New scale = 1.0600000000000007
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/ad8c05b8-a3cd-4898-998f-3660ee29367a/HfC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ad8c05b8-a3cd-4898-998f-3660ee29367a/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 = 17721.46 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3690.3093469999999 17718.710251673310
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: 1.0600000000000007
==============================
Iteration 1
Current scale = 1.0600000000000007
Pressure = -15038.957560
Step reduced to 0.005
New scale = 1.0550000000000008
==============================
Iteration 2
Current scale = 1.0550000000000008
Pressure = 2178.119662
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/ad8c05b8-a3cd-4898-998f-3660ee29367a/HfC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ad8c05b8-a3cd-4898-998f-3660ee29367a/HfC/Dir_lammps/summary.out
Collected 8 folders
Wrote phase_pred.csv
Label counts:
solid = 7
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
    4000 |        1 |        0 |        1
    4400 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 4146.51 K
Uncertainty = 16713.11 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4146.5076458124995 16712.620140329498
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 1 0 1
4400 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
4000, 4000, 4
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1100 ...
Using scale from current temperature folder: 1.0550000000000008
==============================
Iteration 1
Current scale = 1.0550000000000008
Pressure = 3192.564790
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1200 ...
Using scale from current temperature folder: 1.0550000000000008
==============================
Iteration 1
Current scale = 1.0550000000000008
Pressure = -1521.509700
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1300 ...
Using scale from current temperature folder: 1.0550000000000008
==============================
Iteration 1
Current scale = 1.0550000000000008
Pressure = 2782.794788
Converged!
Now running full trajectory...
Completed!
==============================
4400, 4400, 4
Adaptive temp step = 100
4400
Start running job (temp, id) 4400 1100 ...
Using scale from current temperature folder: 1.0600000000000007
==============================
Iteration 1
Current scale = 1.0600000000000007
Pressure = 2087.258580
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1200 ...
Using scale from current temperature folder: 1.0600000000000007
==============================
Iteration 1
Current scale = 1.0600000000000007
Pressure = 3332.396487
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1300 ...
Using scale from current temperature folder: 1.0600000000000007
==============================
Iteration 1
Current scale = 1.0600000000000007
Pressure = 964.203933
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/ad8c05b8-a3cd-4898-998f-3660ee29367a/HfC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ad8c05b8-a3cd-4898-998f-3660ee29367a/HfC/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 4
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 |        4 |        0 |        4
    4400 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 4198.70 K
Uncertainty = 106.73 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4198.8481949671850 106.19338890125859
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 4 0 4
4400 0 4 4
 current fit
           1   4198.8481949671850        106.19338890125859     
 possibilities:
 current fit
           0   4198.8481949671850        106.19338890125859     
 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  -9.858949         0.127836          992.740791   12.738689            501.636102     0.00000057    up          2.160e-10           P1 (1)
1500/1  -9.793090         0.194335          1509.160490  12.898582            -2026.312635   -0.00000008   down        5.090e-09                 
2000/1  -9.646881         0.257770          2001.780760  13.177548            5802.370494    -0.00000376   down        1.610e-08           P1 (1)
2800/1  -9.576131         0.361042          2803.764300  13.175612            34262.711100   -0.00002795   down        5.770e-08           P1 (1)
3600/1  -9.206644         0.470989          3657.586200  14.502126            -33298.452350  -0.00004547   down        8.400e-07           P1 (1)
4000/1  -9.299806         0.510761          3966.441990  14.162325            -19591.474850  -0.00004013   down        5.250e-09           P1 (1)
4000/2  -9.259209         0.521789          4052.083165  14.382276            -30125.847850  -0.00004734   down        3.200e-07           P1 (1)
4000/3  -9.149588         0.520488          4041.983625  14.707192            -37049.318000  -0.00004683   down        1.030e-06           P1 (1)
4000/4  -9.251526         0.516001          4007.135095  14.316321            -22948.182585  -0.00004866   down        6.710e-08           P1 (1)
4400/1  -8.851931         0.564666          4385.058795  15.236695            -17479.316460  -0.00001944   down        6.130e-06           P1 (1)
4400/2  -8.908773         0.567737          4408.904900  15.152293            -23391.797710  -0.00002342   down        5.390e-06           P1 (1)
4400/3  -8.571715         0.564662          4385.026555  15.633003            4741.339215    0.00001804    up          4.350e-05           P1 (1)
4400/4  -8.687940         0.562483          4368.103740  15.492846            -7394.945810   0.00000434    up          1.270e-05           P1 (1)
500/1   -9.927358         0.065804          511.021311   12.584615            1154.805735    -0.00000023   down        8.840e-09                 
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/ad8c05b8-a3cd-4898-998f-3660ee29367a/HfC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/ad8c05b8-a3cd-4898-998f-3660ee29367a/HfC/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 4
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 |        4 |        0 |        4
    4400 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 4198.38 K
Uncertainty = 106.69 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/ad8c05b8-a3cd-4898-998f-3660ee29367a/HfC/Dir_lammps/cost_table.out
Collected 46 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 14
Total log files (incl. subruns)  = 46
Total wall time                 = 10:39:14
Total seconds                  = 38354
Total GPU hours                = 10.65
====================================

=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 4198.380669536367
STD_LMP = 106.69439910877026
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -9.28378892
  PBE_energy_eV_per_atom = -11.29354470
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -8.74775511
  PBE_energy_eV_per_atom = -10.85396808
DH_LMP_raw_PBE = 0.53603381 eV/atom
DH_LMP_PBE = 0.45601668 eV/atom
DH_PBE = 0.35955950 eV/atom
Cp_solid_PBE = 2.00042810e-04 eV/atom/K
Cp_liquid_PBE = 2.00042810e-04 eV/atom/K
Cp_avg_PBE = 2.00042810e-04 eV/atom/K
DeltaT_PBE = 400.00 K
DH_raw_PBE = 0.43957663 eV/atom
MT_PBE = 3310.33428722 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.