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Job a4dbc646-c6a0-405f-bd12-ddfa7bdddc06

Job Information

Name
HfN
MLP
Allegro-OAM-L
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: None tol=1.0: None Symmetrized lattice: [[1.27940132e+01 0.00000000e+00 0.00000000e+00] [8.40680212e-16 1.37293498e+01 0.00000000e+00] [1.62853537e-15 1.62853537e-15 2.65960010e+01]]
Materials Project
mp-aaaaaeeu
Status
Completed
Worker
sc061-328450
Created
20260731 11:46:01
Updated
20260813 15:44:35

Melting Temperature

uMLIP: 3520 +/- 111 K
PBE Correction: 3283 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:
   5.5257063700000000        7.8145278899999990        6.3805384800000002     
   2.7628531999999999       -7.8145278899999990        7.9756700699999987     
   10.130461700000000       -2.6048426299999998       -4.7854008299999986     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.503    11.503    11.503    85.588    87.796    87.796
In UNIT-cell, number of atoms:    1    1 total:     2
Inverse Matrix is:
   3.8388062912847659E-002   1.3710014284069275E-002   7.4034145886335140E-002
   6.2044495085232479E-002  -6.0105618474934223E-002  -1.7450010336098668E-002
   4.7492919275678447E-002   6.1740795058381981E-002  -4.2743627348110595E-002
In SUPER-cell, number of atoms:   66   66 total:  132
POSCAR_STRCT atoms = 132
Accepted radius = 11 with 132 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/a4dbc646-c6a0-405f-bd12-ddfa7bdddc06/HfN/Dir_lammps
['Hf', 'N']
elements: ['Hf', 'N']
counts: [66, 66]
solid atom IDs: 1:132
liquid atom IDs: 133:264
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 = -6356.985793
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 25986.021200
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = 9601.838090
New scale = 0.9999999999999999
==============================
Iteration 4
Current scale = 0.9999999999999999
Pressure = -6356.987073
Step reduced to 0.00125
New scale = 0.9987499999999999
==============================
Iteration 5
Current scale = 0.9987499999999999
Pressure = 1551.684564
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 = 28906.410900
New scale = 1.0087499999999998
==============================
Iteration 2
Current scale = 1.0087499999999998
Pressure = -36262.909400
Step reduced to 0.005
New scale = 1.00375
==============================
Iteration 3
Current scale = 1.00375
Pressure = -5193.188550
New scale = 0.9987499999999999
==============================
Iteration 4
Current scale = 0.9987499999999999
Pressure = 28906.418500
Step reduced to 0.0025
New scale = 1.00125
==============================
Iteration 5
Current scale = 1.00125
Pressure = 11553.382090
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 = 28621.141700
New scale = 1.01375
==============================
Iteration 2
Current scale = 1.01375
Pressure = -33518.423000
Step reduced to 0.005
New scale = 1.00875
==============================
Iteration 3
Current scale = 1.00875
Pressure = -5292.302220
New scale = 1.0037500000000001
==============================
Iteration 4
Current scale = 1.0037500000000001
Pressure = 28691.702400
Step reduced to 0.0025
New scale = 1.00625
==============================
Iteration 5
Current scale = 1.00625
Pressure = 11817.115290
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 = 48538.565400
New scale = 1.01875
==============================
Iteration 2
Current scale = 1.01875
Pressure = -18338.830847
Step reduced to 0.005
New scale = 1.0137500000000002
==============================
Iteration 3
Current scale = 1.0137500000000002
Pressure = 14045.212801
Step reduced to 0.0025
New scale = 1.01625
==============================
Iteration 4
Current scale = 1.01625
Pressure = 7722.852295
New scale = 1.01875
==============================
Iteration 5
Current scale = 1.01875
Pressure = -21968.018950
Step reduced to 0.00125
New scale = 1.0175
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/a4dbc646-c6a0-405f-bd12-ddfa7bdddc06/HfN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/a4dbc646-c6a0-405f-bd12-ddfa7bdddc06/HfN/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 = 6619.79 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6613.7389805157400
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: 1.0175
==============================
Iteration 1
Current scale = 1.0175
Pressure = 139530.685000
New scale = 1.0275
==============================
Iteration 2
Current scale = 1.0275
Pressure = 82704.709900
New scale = 1.0375
==============================
Iteration 3
Current scale = 1.0375
Pressure = 51971.001920
New scale = 1.0475
==============================
Iteration 4
Current scale = 1.0475
Pressure = 10170.969238
New scale = 1.0575
==============================
Iteration 5
Current scale = 1.0575
Pressure = -6432.122170
Step reduced to 0.005
New scale = 1.0525000000000002
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/a4dbc646-c6a0-405f-bd12-ddfa7bdddc06/HfN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/a4dbc646-c6a0-405f-bd12-ddfa7bdddc06/HfN/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 5
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
    2800 |        1 |        0 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2859.99 K
Uncertainty = 9771.46 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9732.4967061384086
500 1 0 1
1000 1 0 1
1500 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
3600, 3600, 1
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1000 ...
Using closest available scale or default: 1.0525000000000002
==============================
Iteration 1
Current scale = 1.0525000000000002
Pressure = 52491.054500
New scale = 1.0625000000000002
==============================
Iteration 2
Current scale = 1.0625000000000002
Pressure = 22932.170970
New scale = 1.0725000000000002
==============================
Iteration 3
Current scale = 1.0725000000000002
Pressure = -3028.040560
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/a4dbc646-c6a0-405f-bd12-ddfa7bdddc06/HfN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/a4dbc646-c6a0-405f-bd12-ddfa7bdddc06/HfN/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
    2800 |        1 |        0 |        1
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2891.45 K
Uncertainty = 14293.22 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14288.738385442473
500 1 0 1
1000 1 0 1
1500 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
3200, 3200, 1
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1000 ...
Using closest available scale or default: 1.0525000000000002
==============================
Iteration 1
Current scale = 1.0525000000000002
Pressure = 31263.866300
New scale = 1.0625000000000002
==============================
Iteration 2
Current scale = 1.0625000000000002
Pressure = 5069.448757
New scale = 1.0725000000000002
==============================
Iteration 3
Current scale = 1.0725000000000002
Pressure = -17438.018340
Step reduced to 0.005
New scale = 1.0675000000000003
==============================
Iteration 4
Current scale = 1.0675000000000003
Pressure = -7705.379380
New scale = 1.0625000000000004
==============================
Iteration 5
Current scale = 1.0625000000000004
Pressure = -3315.000440
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/a4dbc646-c6a0-405f-bd12-ddfa7bdddc06/HfN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/a4dbc646-c6a0-405f-bd12-ddfa7bdddc06/HfN/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 6
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 |        1 |        0 |        1
    3200 |        1 |        0 |        1
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3278.76 K
Uncertainty = 13812.95 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3278.7642790000000 13798.455596879712
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 1 0 1
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.0625000000000004
==============================
Iteration 1
Current scale = 1.0625000000000004
Pressure = -1357.138890
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0625000000000004
==============================
Iteration 1
Current scale = 1.0625000000000004
Pressure = 11975.146515
New scale = 1.0725000000000005
==============================
Iteration 2
Current scale = 1.0725000000000005
Pressure = -20439.991280
Step reduced to 0.005
New scale = 1.0675000000000006
==============================
Iteration 3
Current scale = 1.0675000000000006
Pressure = -12051.189460
New scale = 1.0625000000000007
==============================
Iteration 4
Current scale = 1.0625000000000007
Pressure = -9559.038570
New scale = 1.0575000000000008
==============================
Iteration 5
Current scale = 1.0575000000000008
Pressure = 7788.822436
Step reduced to 0.0025
New scale = 1.0600000000000007
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0600000000000007
==============================
Iteration 1
Current scale = 1.0600000000000007
Pressure = 13528.236700
New scale = 1.0700000000000007
==============================
Iteration 2
Current scale = 1.0700000000000007
Pressure = -12858.528520
Step reduced to 0.005
New scale = 1.0650000000000008
==============================
Iteration 3
Current scale = 1.0650000000000008
Pressure = -19510.917880
New scale = 1.060000000000001
==============================
Iteration 4
Current scale = 1.060000000000001
Pressure = 7083.474746
Step reduced to 0.0025
New scale = 1.0625000000000009
==============================
Iteration 5
Current scale = 1.0625000000000009
Pressure = -5559.954496
Step reduced to 0.00125
New scale = 1.061250000000001
Now running full trajectory...
Completed!
==============================
3600, 3600, 4
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1100 ...
Using scale from current temperature folder: 1.0725000000000002
==============================
Iteration 1
Current scale = 1.0725000000000002
Pressure = 2254.621630
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0725000000000002
==============================
Iteration 1
Current scale = 1.0725000000000002
Pressure = -11078.481300
Step reduced to 0.005
New scale = 1.0675000000000003
==============================
Iteration 2
Current scale = 1.0675000000000003
Pressure = 18442.886430
Step reduced to 0.0025
New scale = 1.0700000000000003
==============================
Iteration 3
Current scale = 1.0700000000000003
Pressure = 9735.994440
New scale = 1.0725000000000002
==============================
Iteration 4
Current scale = 1.0725000000000002
Pressure = -7735.425500
Step reduced to 0.00125
New scale = 1.0712500000000003
==============================
Iteration 5
Current scale = 1.0712500000000003
Pressure = -4915.264520
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0712500000000003
==============================
Iteration 1
Current scale = 1.0712500000000003
Pressure = 2874.928080
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/a4dbc646-c6a0-405f-bd12-ddfa7bdddc06/HfN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/a4dbc646-c6a0-405f-bd12-ddfa7bdddc06/HfN/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 3
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 |        1 |        0 |        1
    3200 |        4 |        0 |        4
    3600 |        1 |        3 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3580.90 K
Uncertainty = 10256.53 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3580.9031413758421 10258.806061057756
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 4 0 4
3600 1 3 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 1 MD duplicate(s) at 4000.0000000000000 K
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 1
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1000 ...
Using closest available scale or default: 1.0712500000000003
==============================
Iteration 1
Current scale = 1.0712500000000003
Pressure = 22215.263460
New scale = 1.0812500000000003
==============================
Iteration 2
Current scale = 1.0812500000000003
Pressure = -6040.647330
Step reduced to 0.005
New scale = 1.0762500000000004
==============================
Iteration 3
Current scale = 1.0762500000000004
Pressure = 2293.743670
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/a4dbc646-c6a0-405f-bd12-ddfa7bdddc06/HfN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/a4dbc646-c6a0-405f-bd12-ddfa7bdddc06/HfN/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 10
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
    2800 |        1 |        0 |        1
    3200 |        4 |        0 |        4
    3600 |        1 |        3 |        4
    4000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3579.78 K
Uncertainty = 10885.83 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3579.7819168637184 10785.551987914887
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 4 0 4
3600 1 3 4
4000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 4
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1100 ...
Using scale from current temperature folder: 1.0762500000000004
==============================
Iteration 1
Current scale = 1.0762500000000004
Pressure = 12736.532490
New scale = 1.0862500000000004
==============================
Iteration 2
Current scale = 1.0862500000000004
Pressure = -7773.808991
Step reduced to 0.005
New scale = 1.0812500000000005
==============================
Iteration 3
Current scale = 1.0812500000000005
Pressure = -5241.945430
New scale = 1.0762500000000006
==============================
Iteration 4
Current scale = 1.0762500000000006
Pressure = 19607.853060
Step reduced to 0.0025
New scale = 1.0787500000000005
==============================
Iteration 5
Current scale = 1.0787500000000005
Pressure = 2258.240700
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1200 ...
Using scale from current temperature folder: 1.0787500000000005
==============================
Iteration 1
Current scale = 1.0787500000000005
Pressure = -40.076010
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1300 ...
Using scale from current temperature folder: 1.0787500000000005
==============================
Iteration 1
Current scale = 1.0787500000000005
Pressure = 3803.804400
Converged!
Now running full trajectory...
Completed!
==============================
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 4
Adaptive temp step = 100
4000
Wrote /data/qhong7/qhong7/sluschi_auto/a4dbc646-c6a0-405f-bd12-ddfa7bdddc06/HfN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/a4dbc646-c6a0-405f-bd12-ddfa7bdddc06/HfN/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 7
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 |        1 |        0 |        1
    3200 |        4 |        0 |        4
    3600 |        1 |        3 |        4
    4000 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3519.51 K
Uncertainty = 110.55 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3519.7329464053719 110.29690292013268
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 4 0 4
3600 1 3 4
4000 0 4 4
 current fit
           1   3519.7329464053719        110.29690292013268     
 possibilities:
 current fit
           0   3519.7329464053719        110.29690292013268     
 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  -10.771645        0.129520          1005.819162  11.961728            -1931.616481   -0.00000008   down        8.670e-09           P1 (1)
1500/1  -10.703406        0.193601          1503.453630  12.135970            -2925.286128   0.00000036    up          6.220e-09                 
2000/1  -10.610809        0.258398          2006.655610  12.345516            2758.256040    -0.00000012   down        1.730e-07           P1 (1)
2800/1  -10.414943        0.369908          2872.614660  12.945937            -10888.970595  -0.00003746   down        1.620e-06           P1 (1)
3200/1  -10.283708        0.421812          3275.685510  13.456642            10660.042656   -0.00002167   down        1.980e-06           P1 (1)
3200/2  -10.317126        0.415924          3229.962085  13.355056            -28129.568115  -0.00003426   down        2.820e-07           P1 (1)
3200/3  -10.253234        0.418415          3249.305925  13.706453            -45164.855800  -0.00002466   down        1.330e-06           P1 (1)
3200/4  -10.349367        0.421784          3275.471545  13.285000            -30154.277495  -0.00004096   down        2.470e-07           P1 (1)
3600/1  -9.854555         0.456729          3546.843015  15.208545            37458.394700   0.00002301    up          2.340e-05           P1 (1)
3600/2  -9.964970         0.457490          3552.752710  14.891615            1511.600946    0.00000362    up          1.100e-05           P1 (1)
3600/3  -9.961647         0.460988          3579.920170  14.867640            1993.679281    0.00000800    up          9.770e-06           P1 (1)
3600/4  -10.043036        0.467089          3627.300080  14.605283            -30614.934875  -0.00000999   down        1.430e-06           P1 (1)
4000/1  -9.720878         0.503182          3907.585700  16.249248            24470.763000   0.00001756    up          5.990e-05           P1 (1)
4000/2  -9.713456         0.509032          3953.016665  16.372329            13107.336995   0.00001666    up          6.350e-05           P1 (1)
4000/3  -9.716969         0.508872          3951.774220  16.225098            20929.399325   0.00001630    up          6.470e-05           P1 (1)
4000/4  -9.714898         0.513357          3986.600850  16.465643            17550.309476   0.00001737    up          5.430e-05           P1 (1)
500/1   -10.836834        0.064385          499.995015   11.789356            784.536413     -0.00000003   down        1.230e-09           P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/a4dbc646-c6a0-405f-bd12-ddfa7bdddc06/HfN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/a4dbc646-c6a0-405f-bd12-ddfa7bdddc06/HfN/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 7
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 |        1 |        0 |        1
    3200 |        4 |        0 |        4
    3600 |        1 |        3 |        4
    4000 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3519.77 K
Uncertainty = 110.64 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/a4dbc646-c6a0-405f-bd12-ddfa7bdddc06/HfN/Dir_lammps/cost_table.out
Collected 78 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 17
Total log files (incl. subruns)  = 78
Total wall time                 = 31:53:38
Total seconds                  = 114818
Total GPU hours                = 31.89
====================================

=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 3519.7667096876844
STD_LMP = 110.63691542783744
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -10.26724189
  PBE_energy_eV_per_atom = -11.68047895
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -9.91248396
  PBE_energy_eV_per_atom = -11.34200569
DH_LMP_raw_PBE = 0.35475793 eV/atom
DH_LMP_PBE = 0.24248823 eV/atom
DH_PBE = 0.22620355 eV/atom
Cp_solid_PBE = 2.33895209e-04 eV/atom/K
Cp_liquid_PBE = 5.53887232e-04 eV/atom/K
Cp_avg_PBE = 3.50842813e-04 eV/atom/K
DeltaT_PBE = 320.00 K
DH_raw_PBE = 0.33847325 eV/atom
MT_PBE = 3283.39128760 K
Submitted POSCAR 
Hf1 N1
1.0
   2.7628531900000000    0.0000000000000000    1.5951346200000001
   0.9209510600000000    2.6048426299999998    1.5951346200000001
   0.0000000000000000    0.0000000000000000    3.1902682300000000
Hf N
1 1
direct
   0.0000000000000000   -0.0000000000000000    0.0000000000000000 Hf
   0.5000000000000000    0.5000000000000000    0.5000000000000000 N

Returned Output Files

No output files have been received yet.