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Job a1a59baf-0d49-4f8e-977c-7b5383878211

Job Information

Name
Nb
MLP
mace-mpa-0-medium
Space group
Im-3m (229)
Materials Project
mp-aaaaaacx
Status
Completed
Worker
dt-login04.delta.ncsa.illinois.edu-816486
Created
20260706 09:24:32
Updated
20260813 15:44:28

Melting Temperature

uMLIP: 2599 +/- 110 K
PBE Correction: 2479 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:
  -2.0200000001580065E-006  -9.3836809999999993        5.7463037400000001     
   8.1265107199999989        4.6918405399999994        5.7463078599999999     
  -8.1265086999999987        4.6918405199999995        5.7463058000000000     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.003    11.003    11.003    95.216    95.216    95.216
In UNIT-cell, number of atoms:    1 total:     1
Inverse Matrix is:
  -7.2648751452197621E-009   6.1527021776762551E-002  -6.1527036568785221E-002
  -7.1045337617807860E-002   3.5522636462304490E-002   3.5522662951823616E-002
   5.8008283296416295E-002   5.8008282925506791E-002   5.8008282925506693E-002
In SUPER-cell, number of atoms:   72 total:   72
POSCAR_STRCT atoms = 72
Accepted radius = 11 with 72 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/a1a59baf-0d49-4f8e-977c-7b5383878211/Nb/Dir_lammps
['Nb']
elements: ['Nb']
counts: [72]
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 = -4062.888350
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 = 12648.690940
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -26348.984300
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -7875.401559
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 12648.690940
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = 2078.989055
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0025000000000002
==============================
Iteration 1
Current scale = 1.0025000000000002
Pressure = 35619.831600
New scale = 1.0125000000000002
==============================
Iteration 2
Current scale = 1.0125000000000002
Pressure = -5244.967207
Step reduced to 0.005
New scale = 1.0075000000000003
==============================
Iteration 3
Current scale = 1.0075000000000003
Pressure = 13575.929020
Step reduced to 0.0025
New scale = 1.0100000000000002
==============================
Iteration 4
Current scale = 1.0100000000000002
Pressure = 3793.356961
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0100000000000002
==============================
Iteration 1
Current scale = 1.0100000000000002
Pressure = 31199.949370
New scale = 1.0200000000000002
==============================
Iteration 2
Current scale = 1.0200000000000002
Pressure = -4886.474910
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/a1a59baf-0d49-4f8e-977c-7b5383878211/Nb/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a1a59baf-0d49-4f8e-977c-7b5383878211/Nb/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 = 6621.20 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6638.2138957395237
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: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 31354.733270
New scale = 1.0300000000000002
==============================
Iteration 2
Current scale = 1.0300000000000002
Pressure = -3339.947860
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/a1a59baf-0d49-4f8e-977c-7b5383878211/Nb/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a1a59baf-0d49-4f8e-977c-7b5383878211/Nb/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 = 10779.91 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10801.980294586434
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: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 11591.779020
New scale = 1.0300000000000002
==============================
Iteration 2
Current scale = 1.0300000000000002
Pressure = -21479.251800
Step reduced to 0.005
New scale = 1.0250000000000004
==============================
Iteration 3
Current scale = 1.0250000000000004
Pressure = -6382.578610
New scale = 1.0200000000000005
==============================
Iteration 4
Current scale = 1.0200000000000005
Pressure = 11591.779020
Step reduced to 0.0025
New scale = 1.0225000000000004
==============================
Iteration 5
Current scale = 1.0225000000000004
Pressure = 963.431331
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/a1a59baf-0d49-4f8e-977c-7b5383878211/Nb/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a1a59baf-0d49-4f8e-977c-7b5383878211/Nb/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 = 10470.17 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2452.1437833000000 10403.013471559741
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: 1.0225000000000004
==============================
Iteration 1
Current scale = 1.0225000000000004
Pressure = 98.208704
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0225000000000004
==============================
Iteration 1
Current scale = 1.0225000000000004
Pressure = 5081.746440
New scale = 1.0325000000000004
==============================
Iteration 2
Current scale = 1.0325000000000004
Pressure = -27160.906800
Step reduced to 0.005
New scale = 1.0275000000000005
==============================
Iteration 3
Current scale = 1.0275000000000005
Pressure = -13150.245690
New scale = 1.0225000000000006
==============================
Iteration 4
Current scale = 1.0225000000000006
Pressure = 5081.745510
Step reduced to 0.0025
New scale = 1.0250000000000006
==============================
Iteration 5
Current scale = 1.0250000000000006
Pressure = -4745.294100
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0250000000000006
==============================
Iteration 1
Current scale = 1.0250000000000006
Pressure = -2200.041676
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: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 1887.790314
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 2639.109490
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = -2527.451568
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/a1a59baf-0d49-4f8e-977c-7b5383878211/Nb/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a1a59baf-0d49-4f8e-977c-7b5383878211/Nb/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          = 2598.70 K
Uncertainty = 108.97 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2599.0092054456413 109.40440710755212
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   2599.0092054456413        109.40440710755212     
 possibilities:
 current fit
           0   2599.0092054456413        109.40440710755212     
 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  -9.940293         0.127336          992.005313   18.730908            -1154.343384   0.00000005    up          5.620e-09              
1500/1  -9.870924         0.195718          1524.731975  18.986256            -1765.117228   -0.00000121   down        2.430e-07              
2000/1  -9.783524         0.256828          2000.805875  19.174314            8259.310331    -0.00000132   down        2.250e-07              
2400/1  -9.699304         0.306395          2386.953545  19.469764            9355.042370    -0.00000511   down        1.430e-07              
2400/2  -9.697472         0.310930          2422.281175  19.545373            3455.885954    -0.00001380   down        4.650e-07              
2400/3  -9.710093         0.314655          2451.296120  19.457420            7774.128647    -0.00001583   down        1.440e-07              
2400/4  -9.697771         0.303965          2368.018465  19.408789            13748.154275   -0.00000544   down        4.530e-07              
2800/1  -9.374491         0.358078          2789.587690  20.833701            -7652.297680   0.00000893    up          7.580e-05              
2800/2  -9.365020         0.359142          2797.876655  20.809112            -6183.785005   0.00000779    up          7.750e-05              
2800/3  -9.374604         0.363540          2832.132520  20.870366            -11503.631085  0.00000352    up          5.730e-05              
2800/4  -9.371778         0.359426          2800.084725  20.888985            -10852.224539  0.00000542    up          6.470e-05              
500/1   -10.007737        0.063233          492.609765   18.463625            1418.287631    -0.00000013   down        6.400e-08              
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/a1a59baf-0d49-4f8e-977c-7b5383878211/Nb/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a1a59baf-0d49-4f8e-977c-7b5383878211/Nb/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          = 2598.47 K
Uncertainty = 108.60 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/a1a59baf-0d49-4f8e-977c-7b5383878211/Nb/Dir_lammps/cost_table.out
Collected 41 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 12
Total log files (incl. subruns)  = 41
Total wall time                 = 16:29:48
Total seconds                  = 59388
Total GPU hours                = 16.50
====================================

=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 2598.4676784747253
STD_LMP = 108.59696098978671
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -9.70795243
  PBE_energy_eV_per_atom = -9.91676540
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -9.38367569
  PBE_energy_eV_per_atom = -9.60444040
DH_LMP_raw_PBE = 0.32427674 eV/atom
DH_LMP_PBE = 0.26021354 eV/atom
DH_PBE = 0.24826181 eV/atom
Cp_solid_PBE = 1.60157989e-04 eV/atom/K
Cp_liquid_PBE = 1.60157989e-04 eV/atom/K
Cp_avg_PBE = 1.60157989e-04 eV/atom/K
DeltaT_PBE = 400.00 K
DH_raw_PBE = 0.31232500 eV/atom
MT_PBE = 2479.11881112 K
Submitted POSCAR 
Nb1
1.0
   2.7088365699999999    0.0000000000000000   -0.9577172900000001
  -1.3544177799999999    2.3459202499999998   -0.9577172900000001
   0.0000000000000000    0.0000000100000000    2.8731529000000000
Nb
1
direct
  -0.0000000000000000   -0.0000000000000000   -0.0000000000000000 Nb

Returned Output Files

No output files have been received yet.