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Job dbb20c6a-8f00-4c45-94f2-6962869d4e00

Job Information

Name
Re
Space group
P6_3/mmc (194)
Materials Project
unnamed_structure
Status
Completed
Worker
sol-login04-3649941
Created
20260510 10:30:40
Updated
20260622 14:34:09

Melting Temperature

uMLIP: 2971 +/- 41 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:
   11.061345514146376       -4.7897031076439029        8.9471532600000003     
   9.6786773248780786        7.1845546614658549       -8.9471532600000003     
  -1.3826681892682973        11.974257769109759        8.9471532600000003     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    15.012    15.012    15.012    91.883    88.117    91.883
In UNIT-cell, number of atoms:    2 total:     2
Inverse Matrix is:
   5.0753636440878706E-002   4.4409431885768867E-002  -6.3442045551098400E-003
  -2.1976969246120283E-002   3.2965453869180435E-002   5.4942423115300724E-002
   3.7255797866296222E-002  -3.7255797866296229E-002   3.7255797866296222E-002
In SUPER-cell, number of atoms:  228 total:  228
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/dbb20c6a-8f00-4c45-94f2-6962869d4e00/Re2/Dir_lammps
['Re']
elements: ['Re']
counts: [228]
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 = -40754.804400
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = -3037.486216
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 800 1000 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = -31652.317600
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 8802.289480
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = -11313.537680
Step reduced to 0.00125
New scale = 0.99625
==============================
Iteration 4
Current scale = 0.99625
Pressure = -1220.873894
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1100 1000 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = -16819.262030
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 23287.178580
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = 3125.634147
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1400 1000 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = -200.398905
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1700 1000 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 35876.912300
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -42777.612900
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -5614.077950
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 35876.912300
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = 14853.313867
New scale = 1.0050000000000001
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1000 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 54317.746300
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -24217.669900
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = 13315.124390
Step reduced to 0.0025
New scale = 1.0075
==============================
Iteration 4
Current scale = 1.0075
Pressure = -5346.393948
Step reduced to 0.00125
New scale = 1.00625
==============================
Iteration 5
Current scale = 1.00625
Pressure = 3970.734164
Converged!
Now running full trajectory...
Completed!
==============================
=== running MPFit ===
Melting temperature and std error: 2033.0298329999998 6247.9522601757899
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 9409.3118378170329
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: 2876.4398394639998 14098.156560253679
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 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3200.0000000000000 K
=== running MPFit ===
Melting temperature and std error: 2859.2859580800000 13723.231227969574
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
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
=== running MPFit ===
Melting temperature and std error: 2997.9327164778529 106.61868945380967
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 4 0 4
3200 0 4 4
3600 0 1 1
 current fit
           1   2997.9327164778529        106.61868945380967     
 possibilities:
 current fit
           0   2997.9327164778529        106.61868945380967     
 possibilities:
=== 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
next job: 4 MD duplicate(s) at 3000.0000000000000 K
next job: 8 MD duplicate(s) at 2800.0000000000000 K
=== running MPFit ===
Melting temperature and std error: 2970.8947751895194 40.618503031761797
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 8 0 8
3000 1 3 4
3200 0 4 4
3600 0 1 1
 current fit
           1   2970.8947751895194        40.618503031761797     
 possibilities:
 current fit
           0   2970.8947751895194        40.618503031761797     
 possibilities:
MP accuracy achieved. Stopping code...
Submitted POSCAR 
Re2
1.0
   1.3826681892682970   -2.3948515538219519    0.0000000000000000
   1.3826681892682970    2.3948515538219519    0.0000000000000000
   0.0000000000000000    0.0000000000000000    4.4735766300000002
Re
2
direct
   0.3333333333333330    0.6666666666666661    0.2500000000000000 Re0+
   0.6666666666666661    0.3333333333333330    0.7500000000000000 Re0+

Returned Output Files

No output files have been received yet.