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Job 9ccd4da0-62c7-4ffa-bd09-ac28f37bf72a

Job Information

Name
Na
MLP
mace-mpa-0-medium
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: P1 (1) tol=1.0: None Symmetrized lattice: [[1.55160091e+01 0.00000000e+00 0.00000000e+00] [9.69088484e-16 1.58264160e+01 0.00000000e+00] [1.93781407e-15 1.93781407e-15 3.16469055e+01]]
Materials Project
mp-127
Status
Completed
Worker
sol-login04-223128
Created
20260512 18:08:44
Updated
20260622 14:33:48

Melting Temperature

uMLIP: 351 +/- 12 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)
====================================================================================================
*** Generate a supercell from the current unitcell ***
The supercell is:
  -8.5896539999999995        8.9266290000000001        8.5033239999999992     
  -12.025513000000000       -2.9755430000000000       -8.5033230000000000     
  -3.4358590000000007       -11.902172000000000        8.5033269999999987     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    15.026    15.026    15.026    88.877    91.124    88.877
In UNIT-cell, number of atoms:    1 total:     1
Inverse Matrix is:
  -3.7313824726420447E-002  -5.2239363744331913E-002  -1.4925527608732357E-002
   3.8777667245232142E-002  -1.2925904341290682E-002  -5.1703551825243617E-002
   3.9200353555828786E-002  -3.9200353555828786E-002   3.9200353555828786E-002
In SUPER-cell, number of atoms:   91 total:   91
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/9ccd4da0-62c7-4ffa-bd09-ac28f37bf72a/Na/Dir_lammps
['Na']
elements: ['Na']
counts: [91]
Original Tm = 1000.0
New temp      = 500
New temp_end  = 2000
500, 2000, 1
Adaptive temp step = 500
Start running job (temp, id) 500 1000 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 7373.247400
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 5209.724450
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 3345.907700
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1000 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 12526.957400
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 10066.181430
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 8188.049920
New scale = 1.03
==============================
Iteration 4
Current scale = 1.03
Pressure = 6539.872770
New scale = 1.04
==============================
Iteration 5
Current scale = 1.04
Pressure = 5152.430360
New scale = 1.05
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1000 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 17792.660200
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 15331.489300
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 13110.732500
New scale = 1.03
==============================
Iteration 4
Current scale = 1.03
Pressure = 11317.157180
New scale = 1.04
==============================
Iteration 5
Current scale = 1.04
Pressure = 9441.814750
New scale = 1.05
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1000 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 20948.377600
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 18556.272000
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 16236.427900
New scale = 1.03
==============================
Iteration 4
Current scale = 1.03
Pressure = 14057.333500
New scale = 1.04
==============================
Iteration 5
Current scale = 1.04
Pressure = 12177.295060
New scale = 1.05
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
=== running MPFit ===
Melting temperature and std error: 0.0000000000000000 2284.1355954317332
500 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 400.0 K
400, 400, 1
Adaptive temp step = 100
Start running job (temp, id) 400 1000 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 6311.472970
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 4151.668000
Converged!
Now running full trajectory...
Completed!
==============================
=== running MPFit ===
Melting temperature and std error: 0.0000000000000000 1468.5192169489028
400 0 1 1
500 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 300.0 K
300, 300, 1
Adaptive temp step = 100
Start running job (temp, id) 300 1000 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 4381.716070
Converged!
Now running full trajectory...
Completed!
==============================
=== running MPFit ===
Melting temperature and std error: 301.31262315799995 1349.1622285149820
300 1 0 1
400 0 1 1
500 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 300.00000000000000 K
next job: 4 MD duplicate(s) at 400.00000000000000 K
300, 300, 4
Adaptive temp step = 100
Start running job (temp, id) 300 1100 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 4502.943500
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 300 1200 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 4391.981520
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 300 1300 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 4628.152910
Converged!
Now running full trajectory...
Completed!
==============================
400, 400, 4
Adaptive temp step = 100
Start running job (temp, id) 400 1100 ...
==============================
Iteration 1
Current scale = 1.01
Pressure = 3841.625340
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 400 1200 ...
==============================
Iteration 1
Current scale = 1.01
Pressure = 3713.316130
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 400 1300 ...
==============================
Iteration 1
Current scale = 1.01
Pressure = 3885.286700
Converged!
Now running full trajectory...
Completed!
==============================
=== running MPFit ===
Melting temperature and std error: 349.29331176585174 27.561025462498449
300 4 0 4
400 0 4 4
500 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
 current fit
           1   349.29331176585174        27.561025462498449     
 possibilities:
 current fit
           0   349.29331176585174        27.561025462498449     
 possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 300.00000000000000 K
next job: 4 MD duplicate(s) at 400.00000000000000 K
next job: 4 MD duplicate(s) at 350.00000000000000 K
next job: 8 MD duplicate(s) at 300.00000000000000 K
300, 300, 4
Adaptive temp step = 100
400, 400, 4
Adaptive temp step = 100
350, 350, 4
Adaptive temp step = 100
Start running job (temp, id) 350 1000 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 5245.949020
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 3133.643300
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 350 1100 ...
==============================
Iteration 1
Current scale = 1.01
Pressure = 3154.192470
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 350 1200 ...
==============================
Iteration 1
Current scale = 1.01
Pressure = 3375.907480
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 350 1300 ...
==============================
Iteration 1
Current scale = 1.01
Pressure = 3264.263630
Converged!
Now running full trajectory...
Completed!
==============================
300, 300, 8
Adaptive temp step = 100
Start running job (temp, id) 300 1400 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 4349.919120
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 300 1500 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 4493.456770
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 300 1600 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 4716.427980
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 300 1700 ...
==============================
Iteration 1
Current scale = 1.0
Pressure = 4987.771630
Converged!
Now running full trajectory...
Completed!
==============================
=== running MPFit ===
Melting temperature and std error: 351.34466337409100 11.794104374941053
300 8 0 8
350 2 2 4
400 0 4 4
500 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
 current fit
           1   351.34466337409100        11.794104374941053     
 possibilities:
 current fit
           0   351.34466337409100        11.794104374941053     
 possibilities:
MP accuracy achieved. Stopping code...
Submitted POSCAR 
Na1
1.0
   3.4358610000000001    0.0000000000000000   -1.2147610000000000
  -1.7179310000000001    2.9755430000000000   -1.2147610000000000
   0.0000000000000000    0.0000000000000000    3.6442820000000000
Na
1
direct
   0.0000000000000000    0.0000000000000000    0.0000000000000000 Na

Returned Output Files

No output files have been received yet.