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Job 1f2b9062-4b40-40f8-b7bc-166c19be9498

Job Information

Name
VN
MLP
Allegro-OAM-L
Materials Project
mp-aaacfxyx
Status
Completed
Worker
dt-login01.delta.ncsa.illinois.edu-745460
Created
20260611 08:09:47
Updated
20260622 14:32:57

Melting Temperature

uMLIP: 2599 +/- 110 K
PBE Correction: 2484 K
Expt Correction: 2278 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:
  -6.8347436399999992       -2.3676210800000002        7.9240506899999996     
   8.2016939999999998       -4.7352421600000003        5.2827004600000000     
   2.7338956199999993        9.4704843200000006        5.2827004600000000     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    10.729    10.844    11.184    87.408    89.641    91.470
In UNIT-cell, number of atoms:    1    1 total:     2
Inverse Matrix is:
  -5.7754443098687644E-002   6.7380183615135578E-002   1.9251481032895878E-002
  -2.2229743115031911E-002  -4.4459446834644333E-002   7.7804061507192185E-002
   6.9741045403051122E-002   4.4833529187675719E-002   3.9852025944600633E-002
In SUPER-cell, number of atoms:   76   76 total:  152
POSCAR_STRCT atoms = 152
Accepted radius = 11 with 152 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/1f2b9062-4b40-40f8-b7bc-166c19be9498/VN/Dir_lammps
['V', 'N']
elements: ['V', 'N']
counts: [76, 76]
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 = -11285.176810
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 33649.609200
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = 10419.012800
New scale = 0.9999999999999999
==============================
Iteration 4
Current scale = 0.9999999999999999
Pressure = -11285.173820
Step reduced to 0.00125
New scale = 0.9987499999999999
==============================
Iteration 5
Current scale = 0.9987499999999999
Pressure = -663.329295
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.9987499999999999
==============================
Iteration 1
Current scale = 0.9987499999999999
Pressure = 37616.924700
New scale = 1.0087499999999998
==============================
Iteration 2
Current scale = 1.0087499999999998
Pressure = -54593.484600
Step reduced to 0.005
New scale = 1.00375
==============================
Iteration 3
Current scale = 1.00375
Pressure = -11335.166870
New scale = 0.9987499999999999
==============================
Iteration 4
Current scale = 0.9987499999999999
Pressure = 37616.928300
Step reduced to 0.0025
New scale = 1.00125
==============================
Iteration 5
Current scale = 1.00125
Pressure = 12567.046470
New scale = 1.00375
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.00375
==============================
Iteration 1
Current scale = 1.00375
Pressure = 32532.366070
New scale = 1.01375
==============================
Iteration 2
Current scale = 1.01375
Pressure = -57036.097900
Step reduced to 0.005
New scale = 1.00875
==============================
Iteration 3
Current scale = 1.00875
Pressure = -14688.989834
New scale = 1.0037500000000001
==============================
Iteration 4
Current scale = 1.0037500000000001
Pressure = 32532.079280
Step reduced to 0.0025
New scale = 1.00625
==============================
Iteration 5
Current scale = 1.00625
Pressure = 7757.995650
New scale = 1.00875
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.00875
==============================
Iteration 1
Current scale = 1.00875
Pressure = 35425.979010
New scale = 1.01875
==============================
Iteration 2
Current scale = 1.01875
Pressure = -53747.213900
Step reduced to 0.005
New scale = 1.0137500000000002
==============================
Iteration 3
Current scale = 1.0137500000000002
Pressure = -14810.006070
New scale = 1.0087500000000003
==============================
Iteration 4
Current scale = 1.0087500000000003
Pressure = 35460.175560
Step reduced to 0.0025
New scale = 1.0112500000000002
==============================
Iteration 5
Current scale = 1.0112500000000002
Pressure = 9591.796530
New scale = 1.0137500000000002
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/1f2b9062-4b40-40f8-b7bc-166c19be9498/VN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/1f2b9062-4b40-40f8-b7bc-166c19be9498/VN/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 = 6614.39 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6629.0312098279628
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: 1.0137500000000002
==============================
Iteration 1
Current scale = 1.0137500000000002
Pressure = 161267.535000
New scale = 1.0237500000000002
==============================
Iteration 2
Current scale = 1.0237500000000002
Pressure = 37285.703300
New scale = 1.0337500000000002
==============================
Iteration 3
Current scale = 1.0337500000000002
Pressure = 14626.942350
New scale = 1.0437500000000002
==============================
Iteration 4
Current scale = 1.0437500000000002
Pressure = 8832.539530
New scale = 1.0537500000000002
==============================
Iteration 5
Current scale = 1.0537500000000002
Pressure = 27289.536180
New scale = 1.0637500000000002
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/1f2b9062-4b40-40f8-b7bc-166c19be9498/VN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/1f2b9062-4b40-40f8-b7bc-166c19be9498/VN/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 = 10821.49 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10843.041783289364
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: 1.0137500000000002
==============================
Iteration 1
Current scale = 1.0137500000000002
Pressure = 25675.231940
New scale = 1.0237500000000002
==============================
Iteration 2
Current scale = 1.0237500000000002
Pressure = -52279.441800
Step reduced to 0.005
New scale = 1.0187500000000003
==============================
Iteration 3
Current scale = 1.0187500000000003
Pressure = -16395.473520
New scale = 1.0137500000000004
==============================
Iteration 4
Current scale = 1.0137500000000004
Pressure = 20226.848600
Step reduced to 0.0025
New scale = 1.0162500000000003
==============================
Iteration 5
Current scale = 1.0162500000000003
Pressure = 8337.603430
New scale = 1.0187500000000003
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/1f2b9062-4b40-40f8-b7bc-166c19be9498/VN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/1f2b9062-4b40-40f8-b7bc-166c19be9498/VN/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 5
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
    2400 |        1 |        0 |        1
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2452.14 K
Uncertainty = 10398.44 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2452.1437833000000 10426.822565359873
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 1 0 1
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
2400, 2400, 4
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1100 ...
Using scale from current temperature folder: 1.0187500000000003
==============================
Iteration 1
Current scale = 1.0187500000000003
Pressure = -16615.260810
Step reduced to 0.005
New scale = 1.0137500000000004
==============================
Iteration 2
Current scale = 1.0137500000000004
Pressure = 45223.053600
Step reduced to 0.0025
New scale = 1.0162500000000003
==============================
Iteration 3
Current scale = 1.0162500000000003
Pressure = 33625.784700
New scale = 1.0187500000000003
==============================
Iteration 4
Current scale = 1.0187500000000003
Pressure = -4109.637950
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0187500000000003
==============================
Iteration 1
Current scale = 1.0187500000000003
Pressure = -4295.451155
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0187500000000003
==============================
Iteration 1
Current scale = 1.0187500000000003
Pressure = 3701.761690
Converged!
Now running full trajectory...
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0637500000000002
==============================
Iteration 1
Current scale = 1.0637500000000002
Pressure = 15123.467860
New scale = 1.0737500000000002
==============================
Iteration 2
Current scale = 1.0737500000000002
Pressure = -7926.643800
Step reduced to 0.005
New scale = 1.0687500000000003
==============================
Iteration 3
Current scale = 1.0687500000000003
Pressure = -5094.286500
New scale = 1.0637500000000004
==============================
Iteration 4
Current scale = 1.0637500000000004
Pressure = 9423.973310
Step reduced to 0.0025
New scale = 1.0662500000000004
==============================
Iteration 5
Current scale = 1.0662500000000004
Pressure = 2279.139270
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0662500000000004
==============================
Iteration 1
Current scale = 1.0662500000000004
Pressure = 28313.443300
New scale = 1.0762500000000004
==============================
Iteration 2
Current scale = 1.0762500000000004
Pressure = -6624.533700
Step reduced to 0.005
New scale = 1.0712500000000005
==============================
Iteration 3
Current scale = 1.0712500000000005
Pressure = -17833.222580
New scale = 1.0662500000000006
==============================
Iteration 4
Current scale = 1.0662500000000006
Pressure = 9257.125700
Step reduced to 0.0025
New scale = 1.0687500000000005
==============================
Iteration 5
Current scale = 1.0687500000000005
Pressure = 10329.416610
New scale = 1.0712500000000005
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0712500000000005
==============================
Iteration 1
Current scale = 1.0712500000000005
Pressure = -5994.900100
Step reduced to 0.005
New scale = 1.0662500000000006
==============================
Iteration 2
Current scale = 1.0662500000000006
Pressure = 3324.501400
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/1f2b9062-4b40-40f8-b7bc-166c19be9498/VN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/1f2b9062-4b40-40f8-b7bc-166c19be9498/VN/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 8
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
    2400 |        4 |        0 |        4
    2800 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2598.35 K
Uncertainty = 109.27 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2598.5230711185409 109.11861834028265
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 0 4 4
 current fit
           1   2598.5230711185409        109.11861834028265     
 possibilities:
 current fit
           0   2598.5230711185409        109.11861834028265     
 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  -9.739676         0.128331          996.090342   8.829427             -2521.554167  0.00000025    up          2.850e-09              
1500/1  -9.662113         0.192700          1495.712095  8.961508             -6203.661168  0.00000058    up          8.600e-09              
2000/1  -9.579348         0.258099          2003.333670  9.084896             -419.144746   -0.00000034   down        3.870e-09              
2400/1  -9.505006         0.311613          2418.699575  9.212046             880.019023    -0.00000105   down        1.450e-08              
2400/2  -9.505127         0.311941          2421.247910  9.210361             3085.071608   -0.00000147   down        6.900e-09              
2400/3  -9.504727         0.310366          2409.020030  9.202051             4554.950316   -0.00000128   down        9.900e-09              
2400/4  -9.468154         0.307785          2388.985170  9.278316             967.694778    0.00000029    up          2.280e-08              
2800/1  -8.951174         0.359645          2791.519795  11.779223            -2430.978758  0.00001088    up          6.020e-05              
2800/2  -8.957799         0.359622          2791.337590  11.785489            4595.578049   0.00001090    up          6.500e-05              
2800/3  -8.961568         0.362740          2815.543655  11.827655            -3898.561310  0.00000741    up          5.360e-05              
2800/4  -8.968677         0.362166          2811.082730  11.753950            755.998391    0.00000774    up          6.530e-05              
500/1   -9.811489         0.063992          496.699204   8.709836             2088.911571   0.00000021    up          1.920e-09              
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/1f2b9062-4b40-40f8-b7bc-166c19be9498/VN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/1f2b9062-4b40-40f8-b7bc-166c19be9498/VN/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 8
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
    2400 |        4 |        0 |        4
    2800 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2599.03 K
Uncertainty = 109.28 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/1f2b9062-4b40-40f8-b7bc-166c19be9498/VN/Dir_lammps/cost_table.out
Collected 60 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 12
Total log files (incl. subruns)  = 60
Total wall time                 = 23:37:08
Total seconds                  = 85028
Total GPU hours                = 23.62
====================================

=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 2599.0269754443325
STD_LMP = 109.27798560186683
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -9.49016933
  PBE_energy_eV_per_atom = -9.46270874
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -8.95096497
  PBE_energy_eV_per_atom = -8.94446736
DH_LMP_raw_PBE = 0.53920436 eV/atom
DH_LMP_PBE = 0.47196367 eV/atom
DH_PBE = 0.45100069 eV/atom
Cp_solid_PBE = 1.68101724e-04 eV/atom/K
Cp_liquid_PBE = 1.68101724e-04 eV/atom/K
Cp_avg_PBE = 1.68101724e-04 eV/atom/K
DeltaT_PBE = 400.00 K
DH_raw_PBE = 0.51824138 eV/atom
MT_PBE = 2483.58727022 K
Submitted POSCAR 
V1 N1
1.0
   2.7338976599999998   -0.0000000000000000    0.0000000000000000
  -1.3669493399999999    2.3676210800000002    0.0000000000000000
   0.0000000000000000    0.0000000000000000    2.6413502300000000
V N
1 1
direct
   0.0000183400000000    0.0000376800000000   -0.0000000000000000 V
   0.6666816600000000    0.3333623200000000    0.5000000000000000 N

Returned Output Files

No output files have been received yet.