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Job af5b64ee-b418-48b6-b63c-bddefc737a74

Job Information

Name
V
MLP
Allegro-OAM-L
Space group
Im-3m (229)
Materials Project
mp-aaaaaafq
Status
Completed
Worker
dt-login03.delta.ncsa.illinois.edu-239439
Created
20260611 08:09:25
Updated
20260622 14:33:57

Melting Temperature

uMLIP: 2197 +/- 108 K
PBE Correction: 1989 K
Expt Correction: 2234 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:
  -3.6526781399999999       -2.1088745100000001        10.331335500000000     
   3.6526781399999999       -10.544372550000000        2.0400000000364571E-006
   9.7404750399999998        4.2177490200000003        4.3047203200000004     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.159    11.159    11.454    93.990    90.000    85.904
In UNIT-cell, number of atoms:    1 total:     1
Inverse Matrix is:
  -3.1982666685873309E-002   3.7099906329603714E-002   7.6758432481072614E-002
  -1.1079105668151889E-002  -8.1985531755078153E-002   2.6589909782597350E-002
   8.3223816417581462E-002  -3.6184268007644132E-003   3.2565841206879706E-002
In SUPER-cell, number of atoms:  107 total:  107
POSCAR_STRCT atoms = 107
Accepted radius = 11 with 107 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/af5b64ee-b418-48b6-b63c-bddefc737a74/V/Dir_lammps
['V']
elements: ['V']
counts: [107]
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 = -860.804617
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 = 38404.405400
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -6072.436970
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = 16131.642830
Step reduced to 0.0025
New scale = 1.0075
==============================
Iteration 4
Current scale = 1.0075
Pressure = 4942.046308
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0075
==============================
Iteration 1
Current scale = 1.0075
Pressure = 40362.858800
New scale = 1.0175
==============================
Iteration 2
Current scale = 1.0175
Pressure = -4853.278140
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0175
==============================
Iteration 1
Current scale = 1.0175
Pressure = 26712.863940
New scale = 1.0275
==============================
Iteration 2
Current scale = 1.0275
Pressure = -8602.908245
Step reduced to 0.005
New scale = 1.0225000000000002
==============================
Iteration 3
Current scale = 1.0225000000000002
Pressure = 9070.093820
Step reduced to 0.0025
New scale = 1.0250000000000001
==============================
Iteration 4
Current scale = 1.0250000000000001
Pressure = -102.757731
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/af5b64ee-b418-48b6-b63c-bddefc737a74/V/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/af5b64ee-b418-48b6-b63c-bddefc737a74/V/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 = 6628.02 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6628.1006369494753
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: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 31876.998784
New scale = 1.0350000000000001
==============================
Iteration 2
Current scale = 1.0350000000000001
Pressure = -1611.235361
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/af5b64ee-b418-48b6-b63c-bddefc737a74/V/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/af5b64ee-b418-48b6-b63c-bddefc737a74/V/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 4
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 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2050.41 K
Uncertainty = 10797.75 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10815.027070282891
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2400.0000000000000 K
2400, 2400, 1
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1000 ...
Using closest available scale or default: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 19876.950500
New scale = 1.0350000000000001
==============================
Iteration 2
Current scale = 1.0350000000000001
Pressure = -13505.114150
Step reduced to 0.005
New scale = 1.0300000000000002
==============================
Iteration 3
Current scale = 1.0300000000000002
Pressure = 1174.134872
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/af5b64ee-b418-48b6-b63c-bddefc737a74/V/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/af5b64ee-b418-48b6-b63c-bddefc737a74/V/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 4
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
    2400 |        0 |        1 |        1
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2049.89 K
Uncertainty = 10851.17 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2049.8939384000000 10853.234848334787
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 0 1 1
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = -5301.215190
Step reduced to 0.005
New scale = 1.0200000000000002
==============================
Iteration 2
Current scale = 1.0200000000000002
Pressure = 13993.325610
Step reduced to 0.0025
New scale = 1.0225000000000002
==============================
Iteration 3
Current scale = 1.0225000000000002
Pressure = 6003.248158
New scale = 1.0250000000000001
==============================
Iteration 4
Current scale = 1.0250000000000001
Pressure = -1910.527990
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = -6397.186421
Step reduced to 0.005
New scale = 1.0200000000000002
==============================
Iteration 2
Current scale = 1.0200000000000002
Pressure = 14476.368480
Step reduced to 0.0025
New scale = 1.0225000000000002
==============================
Iteration 3
Current scale = 1.0225000000000002
Pressure = 7425.038942
New scale = 1.0250000000000001
==============================
Iteration 4
Current scale = 1.0250000000000001
Pressure = -2776.507730
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = -4190.859580
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 4
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1100 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 3394.003846
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 3468.227016
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = -2861.867180
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/af5b64ee-b418-48b6-b63c-bddefc737a74/V/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/af5b64ee-b418-48b6-b63c-bddefc737a74/V/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 5
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        4 |        0 |        4
    2400 |        0 |        4 |        4
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2196.79 K
Uncertainty = 107.66 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2197.1770115784739 107.57912963118987
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 0 4 4
2800 0 1 1
 current fit
           1   2197.1770115784739        107.57912963118987     
 possibilities:
 current fit
           0   2197.1770115784739        107.57912963118987     
 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  -8.976804         0.127919          994.267304   13.875655            -577.307491   0.00000017    up          4.650e-08              
1500/1  -8.907432         0.192194          1493.855320  14.059608            5970.915740   -0.00000027   down        9.900e-09              
2000/1  -8.826493         0.256150          1990.965250  14.220091            17129.310100  -0.00000471   down        9.850e-08              
2000/2  -8.829468         0.256395          1992.869745  14.223490            15005.649850  -0.00000498   down        6.080e-08              
2000/3  -8.828492         0.261850          2035.270175  14.280386            9150.129225   -0.00001365   down        7.550e-08              
2000/4  -8.830374         0.259869          2019.868935  14.245910            12730.332985  -0.00000861   down        9.160e-08              
2400/1  -8.524234         0.307219          2387.910370  15.266088            -7284.979875  0.00000357    up          1.110e-04              
2400/2  -8.520809         0.305092          2371.372940  15.263974            -7528.189248  0.00000327    up          7.350e-05              
2400/3  -8.526921         0.308132          2395.002980  15.253005            -7459.378460  0.00000337    up          7.920e-05              
2400/4  -8.520284         0.308339          2396.614255  15.267155            -7012.453095  0.00000456    up          5.880e-05              
2800/1  -8.454053         0.360427          2801.478215  15.564131            -8835.136328  0.00000373    up          1.340e-04              
500/1   -9.044296         0.064343          500.117549   13.629885            754.589350    -0.00000006   down        5.250e-08              
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/af5b64ee-b418-48b6-b63c-bddefc737a74/V/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/af5b64ee-b418-48b6-b63c-bddefc737a74/V/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 5
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        4 |        0 |        4
    2400 |        0 |        4 |        4
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2197.18 K
Uncertainty = 107.62 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/af5b64ee-b418-48b6-b63c-bddefc737a74/V/Dir_lammps/cost_table.out
Collected 40 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 12
Total log files (incl. subruns)  = 40
Total wall time                 = 9:25:56
Total seconds                  = 33956
Total GPU hours                = 9.43
====================================

=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 2197.1772579770077
STD_LMP = 107.6182940820435
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -8.82833435
  PBE_energy_eV_per_atom = -8.73629383
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -8.52329953
  PBE_energy_eV_per_atom = -8.45485364
DH_LMP_raw_PBE = 0.30503481 eV/atom
DH_LMP_PBE = 0.24898516 eV/atom
DH_PBE = 0.22539054 eV/atom
Cp_solid_PBE = 1.43341729e-04 eV/atom/K
Cp_liquid_PBE = 1.36906542e-04 eV/atom/K
Cp_avg_PBE = 1.40124136e-04 eV/atom/K
DeltaT_PBE = 400.00 K
DH_raw_PBE = 0.28144019 eV/atom
MT_PBE = 1988.96579447 K
Submitted POSCAR 
V1
1.0
   2.4351187599999999    0.0000000000000000   -0.8609448800000000
  -1.2175593800000000    2.1088745100000001   -0.8609448800000000
  -0.0000000000000000   -0.0000000000000000    2.5828336200000002
V
1
direct
   0.0000000000000000    0.0000000000000000   -0.0000000000000000 V

Returned Output Files

No output files have been received yet.