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Job 79ba7288-f82c-4f14-a4a3-56ace9596b97

Job Information

Name
HfC
Space group
Fm-3m (225)
Materials Project
unnamed_structure
Status
Completed
Worker
sol-login04-3649941
Created
20260510 10:09:14
Updated
20260622 14:33:33

Melting Temperature

uMLIP: 4200 +/- 107 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)
by Qi-Jun Hong and previously with Axel van de Walle
====================================================================================================
*** Generate a supercell from the current unitcell ***
The supercell is:
  -4.6342776858491872       -4.6342776858491872        13.902833057547561     
  -13.902833057547561        0.0000000000000000       -4.6342776858491881     
   9.0000000000000003E-016  -13.902833057547561       -4.6342776858491881     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    15.370    14.655    14.655    84.261    90.000    90.000
In UNIT-cell, number of atoms:    4    4 total:     8
Inverse Matrix is:
  -1.9616668890317636E-002  -6.5388896301058763E-002   6.5388896301058789E-003
  -1.9616668890317636E-002   6.5388896301058746E-003  -6.5388896301058763E-002
   5.8850006670952887E-002  -1.9616668890317629E-002  -1.9616668890317629E-002
In SUPER-cell, number of atoms:  132  132 total:  264
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/79ba7288-f82c-4f14-a4a3-56ace9596b97/Hf4C4/Dir_lammps
['Hf', 'C']
elements: ['Hf', 'C']
counts: [132, 132]
Original Tm = 1000.0
New temp      = 500
New temp_end  = 2000
500, 2000, 1
Adaptive temp step = 300
Start running job (temp, id) 500 1000 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = -9699.091690
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 22696.187000
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = 6097.458020
New scale = 0.9999999999999999
==============================
Iteration 4
Current scale = 0.9999999999999999
Pressure = -9699.091690
Step reduced to 0.00125
New scale = 0.9987499999999999
==============================
Iteration 5
Current scale = 0.9987499999999999
Pressure = -1954.069577
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 800 1000 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 3632.027589
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1100 1000 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 19929.772400
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -43005.711700
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -13454.996010
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 19929.772400
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = 3124.138640
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1400 1000 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 34655.011100
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -28246.529300
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = 1863.701948
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1700 1000 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 51991.898400
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -8561.880690
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = 20986.770400
Step reduced to 0.0025
New scale = 1.0075
==============================
Iteration 4
Current scale = 1.0075
Pressure = 6981.821360
New scale = 1.01
==============================
Iteration 5
Current scale = 1.01
Pressure = -8561.885800
Step reduced to 0.00125
New scale = 1.00875
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1000 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 63519.520600
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -776.572387
Converged!
Now running full trajectory...
Completed!
==============================
=== running MPFit ===
Melting temperature and std error: 2033.0298329999998 6232.9748064914129
500 1 0 1
800 1 0 1
1100 1 0 1
1400 1 0 1
1700 1 0 1
2000 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2800.0 K
=== running MPFit ===
Melting temperature and std error: 2851.7830784999996 9412.8713356255103
500 1 0 1
800 1 0 1
1100 1 0 1
1400 1 0 1
1700 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
=== running MPFit ===
Melting temperature and std error: 3712.8795506298002 11973.736208143415
500 1 0 1
800 1 0 1
1100 1 0 1
1400 1 0 1
1700 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
=== running MPFit ===
Melting temperature and std error: 3737.0486895740000 17414.535827653952
500 1 0 1
800 1 0 1
1100 1 0 1
1400 1 0 1
1700 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
=== running MPFit ===
Melting temperature and std error: 4139.2484624999997 16526.334587884074
500 1 0 1
800 1 0 1
1100 1 0 1
1400 1 0 1
1700 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
=== running MPFit ===
Melting temperature and std error: 4199.6590149146614 106.27490430703499
500 1 0 1
800 1 0 1
1100 1 0 1
1400 1 0 1
1700 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   4199.6590149146614        106.27490430703499     
 possibilities:
 current fit
           0   4199.6590149146614        106.27490430703499     
 possibilities:
MP accuracy achieved. Stopping code...
Submitted POSCAR 
Hf4 C4
1.0
   4.6342776858491872    0.0000000000000000    0.0000000000000003
  -0.0000000000000003    4.6342776858491872    0.0000000000000003
   0.0000000000000000    0.0000000000000000    4.6342776858491872
Hf C
4 4
direct
   0.0000000000000000    0.0000000000000000    0.0000000000000000 Hf4+
   0.0000000000000000    0.5000000000000000    0.5000000000000000 Hf4+
   0.5000000000000000    0.0000000000000000    0.5000000000000000 Hf4+
   0.5000000000000000    0.5000000000000000    0.0000000000000000 Hf4+
   0.0000000000000000    0.0000000000000000    0.5000000000000000 C4-
   0.0000000000000000    0.5000000000000000    0.0000000000000000 C4-
   0.5000000000000000    0.0000000000000000    0.0000000000000000 C4-
   0.5000000000000000    0.5000000000000000    0.5000000000000000 C4-

Returned Output Files

No output files have been received yet.