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Job 330cf7a3-d22d-439a-9b29-f84cf75ff0da

Job Information

Name
NbB2
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: [[1.24498405e+01 0.00000000e+00 0.00000000e+00] [7.68923773e-16 1.25574782e+01 0.00000000e+00] [1.53803081e-15 1.53803081e-15 2.51179493e+01]]
Materials Project
mp-450
Status
Completed
Worker
sc089-1906458
Created
20260706 07:27:26
Updated
20260813 15:40:25

Melting Temperature

uMLIP: 3608 +/- 137 K
PBE Correction: 3378 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:
  -9.3332820600000002        0.0000000000000000        6.6904126200000000     
   4.6666425599999997       -8.0828580300000006        6.6904126200000000     
   4.6666395000000005        8.0828580300000006        6.6904126200000000     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.484    11.484    11.484    89.476    89.476    89.476
In UNIT-cell, number of atoms:    1    2 total:     3
Inverse Matrix is:
  -7.1428963828686284E-002   3.5714481914343142E-002   3.5714481914343142E-002
  -1.3520751475043558E-008  -6.1859300695504438E-002   6.1859314216255915E-002
   4.9822537452605328E-002   4.9822537452605328E-002   4.9822537452605328E-002
In SUPER-cell, number of atoms:   54  108 total:  162
POSCAR_STRCT atoms = 162
Accepted radius = 11 with 162 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/330cf7a3-d22d-439a-9b29-f84cf75ff0da/NbB2/Dir_lammps
['Nb', 'B']
elements: ['Nb', 'B']
counts: [54, 108]
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 = -8030.631020
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 27930.268500
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = 9730.188100
New scale = 0.9999999999999999
==============================
Iteration 4
Current scale = 0.9999999999999999
Pressure = -8030.632070
Step reduced to 0.00125
New scale = 0.9987499999999999
==============================
Iteration 5
Current scale = 0.9987499999999999
Pressure = 835.976601
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 = 31676.995400
New scale = 1.0087499999999998
==============================
Iteration 2
Current scale = 1.0087499999999998
Pressure = -41395.794600
Step reduced to 0.005
New scale = 1.00375
==============================
Iteration 3
Current scale = 1.00375
Pressure = -7715.610790
New scale = 0.9987499999999999
==============================
Iteration 4
Current scale = 0.9987499999999999
Pressure = 31677.028000
Step reduced to 0.0025
New scale = 1.00125
==============================
Iteration 5
Current scale = 1.00125
Pressure = 12002.003600
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 = 29138.126400
New scale = 1.01375
==============================
Iteration 2
Current scale = 1.01375
Pressure = -40766.181500
Step reduced to 0.005
New scale = 1.00875
==============================
Iteration 3
Current scale = 1.00875
Pressure = -6773.124940
New scale = 1.0037500000000001
==============================
Iteration 4
Current scale = 1.0037500000000001
Pressure = 29137.474900
Step reduced to 0.0025
New scale = 1.00625
==============================
Iteration 5
Current scale = 1.00625
Pressure = 10646.059970
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 = 24156.747900
New scale = 1.01875
==============================
Iteration 2
Current scale = 1.01875
Pressure = -43028.849500
Step reduced to 0.005
New scale = 1.0137500000000002
==============================
Iteration 3
Current scale = 1.0137500000000002
Pressure = -12299.855110
New scale = 1.0087500000000003
==============================
Iteration 4
Current scale = 1.0087500000000003
Pressure = 23850.074200
Step reduced to 0.0025
New scale = 1.0112500000000002
==============================
Iteration 5
Current scale = 1.0112500000000002
Pressure = 6642.272720
New scale = 1.0137500000000002
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/330cf7a3-d22d-439a-9b29-f84cf75ff0da/NbB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/330cf7a3-d22d-439a-9b29-f84cf75ff0da/NbB2/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 = 6632.32 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6629.0727903948864
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 = 88969.726500
New scale = 1.0237500000000002
==============================
Iteration 2
Current scale = 1.0237500000000002
Pressure = 20389.036140
New scale = 1.0337500000000002
==============================
Iteration 3
Current scale = 1.0337500000000002
Pressure = -51515.405000
Step reduced to 0.005
New scale = 1.0287500000000003
==============================
Iteration 4
Current scale = 1.0287500000000003
Pressure = -23221.343330
New scale = 1.0237500000000004
==============================
Iteration 5
Current scale = 1.0237500000000004
Pressure = 9935.047597
Step reduced to 0.0025
New scale = 1.0262500000000003
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/330cf7a3-d22d-439a-9b29-f84cf75ff0da/NbB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/330cf7a3-d22d-439a-9b29-f84cf75ff0da/NbB2/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 = 9740.48 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9749.5764537993145
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: 1.0262500000000003
==============================
Iteration 1
Current scale = 1.0262500000000003
Pressure = 79133.426400
New scale = 1.0362500000000003
==============================
Iteration 2
Current scale = 1.0362500000000003
Pressure = 52759.478900
New scale = 1.0462500000000003
==============================
Iteration 3
Current scale = 1.0462500000000003
Pressure = -10245.083400
Step reduced to 0.005
New scale = 1.0412500000000005
==============================
Iteration 4
Current scale = 1.0412500000000005
Pressure = 11263.684850
Step reduced to 0.0025
New scale = 1.0437500000000004
==============================
Iteration 5
Current scale = 1.0437500000000004
Pressure = 5829.431694
New scale = 1.0462500000000003
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/330cf7a3-d22d-439a-9b29-f84cf75ff0da/NbB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/330cf7a3-d22d-439a-9b29-f84cf75ff0da/NbB2/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 = 14286.97 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14246.393907568085
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: 1.0262500000000003
==============================
Iteration 1
Current scale = 1.0262500000000003
Pressure = 30308.558300
New scale = 1.0362500000000003
==============================
Iteration 2
Current scale = 1.0362500000000003
Pressure = -19268.883290
Step reduced to 0.005
New scale = 1.0312500000000004
==============================
Iteration 3
Current scale = 1.0312500000000004
Pressure = 15203.522500
Step reduced to 0.0025
New scale = 1.0337500000000004
==============================
Iteration 4
Current scale = 1.0337500000000004
Pressure = 12060.024570
New scale = 1.0362500000000003
==============================
Iteration 5
Current scale = 1.0362500000000003
Pressure = -31171.219500
Step reduced to 0.00125
New scale = 1.0350000000000004
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/330cf7a3-d22d-439a-9b29-f84cf75ff0da/NbB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/330cf7a3-d22d-439a-9b29-f84cf75ff0da/NbB2/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 = 13777.06 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3278.7642790000000 13776.581537323364
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: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = 888.963940
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = -8762.238550
Step reduced to 0.005
New scale = 1.0300000000000005
==============================
Iteration 2
Current scale = 1.0300000000000005
Pressure = 22293.336380
Step reduced to 0.0025
New scale = 1.0325000000000004
==============================
Iteration 3
Current scale = 1.0325000000000004
Pressure = -2717.067290
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = 2638.824191
Converged!
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: 1.0462500000000003
==============================
Iteration 1
Current scale = 1.0462500000000003
Pressure = -24292.796320
Step reduced to 0.005
New scale = 1.0412500000000005
==============================
Iteration 2
Current scale = 1.0412500000000005
Pressure = -12324.664959
New scale = 1.0362500000000006
==============================
Iteration 3
Current scale = 1.0362500000000006
Pressure = 2635.462933
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0362500000000006
==============================
Iteration 1
Current scale = 1.0362500000000006
Pressure = 37257.413800
New scale = 1.0462500000000006
==============================
Iteration 2
Current scale = 1.0462500000000006
Pressure = 522.500760
Converged!
Now running full trajectory...
/data/qhong7/qhong7/sluschi_auto/330cf7a3-d22d-439a-9b29-f84cf75ff0da/NbB2/Dir_lammps
['Nb', 'B']
elements: ['Nb', 'B']
counts: [54, 108]
Original Tm = 1000.0
New temp      = 500
New temp_end  = 2000
500, 2000, 1
Adaptive temp step = 500
500
1000
1500
2000
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/330cf7a3-d22d-439a-9b29-f84cf75ff0da/NbB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/330cf7a3-d22d-439a-9b29-f84cf75ff0da/NbB2/Dir_lammps/summary.out
Collected 11 folders
Wrote phase_pred.csv
Label counts:
solid = 10
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 |        4 |        0 |        4
    3600 |        1 |        1 |        2
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3598.84 K
Uncertainty = 11381.26 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3598.8428093673001 11376.156737515326
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 1 2
=== 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
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0462500000000006
==============================
Iteration 1
Current scale = 1.0462500000000006
Pressure = -17209.255370
Step reduced to 0.005
New scale = 1.0412500000000007
==============================
Iteration 2
Current scale = 1.0412500000000007
Pressure = -1990.665160
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0412500000000007
==============================
Iteration 1
Current scale = 1.0412500000000007
Pressure = 5483.849930
New scale = 1.0512500000000007
==============================
Iteration 2
Current scale = 1.0512500000000007
Pressure = 443.743850
Converged!
Now running full trajectory...
Completed!
==============================
4000, 4000, 1
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1000 ...
Using closest available scale or default: 1.0512500000000007
==============================
Iteration 1
Current scale = 1.0512500000000007
Pressure = 13012.452944
New scale = 1.0612500000000007
==============================
Iteration 2
Current scale = 1.0612500000000007
Pressure = -20914.062160
Step reduced to 0.005
New scale = 1.0562500000000008
==============================
Iteration 3
Current scale = 1.0562500000000008
Pressure = 5193.824930
Step reduced to 0.0025
New scale = 1.0587500000000007
==============================
Iteration 4
Current scale = 1.0587500000000007
Pressure = -18903.989870
Step reduced to 0.00125
New scale = 1.0575000000000008
==============================
Iteration 5
Current scale = 1.0575000000000008
Pressure = -13945.887000
New scale = 1.0562500000000008
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/330cf7a3-d22d-439a-9b29-f84cf75ff0da/NbB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/330cf7a3-d22d-439a-9b29-f84cf75ff0da/NbB2/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 11
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 |        2 |        2 |        4
    4000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3598.50 K
Uncertainty = 11940.58 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3598.5026283531797 11928.250910456796
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 2 2 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: 1.0562500000000008
==============================
Iteration 1
Current scale = 1.0562500000000008
Pressure = -23704.250380
Step reduced to 0.005
New scale = 1.051250000000001
==============================
Iteration 2
Current scale = 1.051250000000001
Pressure = 29272.304600
Step reduced to 0.0025
New scale = 1.0537500000000009
==============================
Iteration 3
Current scale = 1.0537500000000009
Pressure = -1227.691560
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1200 ...
Using scale from current temperature folder: 1.0537500000000009
==============================
Iteration 1
Current scale = 1.0537500000000009
Pressure = 1108.465662
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1300 ...
Using scale from current temperature folder: 1.0537500000000009
==============================
Iteration 1
Current scale = 1.0537500000000009
Pressure = 4054.141140
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/330cf7a3-d22d-439a-9b29-f84cf75ff0da/NbB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/330cf7a3-d22d-439a-9b29-f84cf75ff0da/NbB2/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 6
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 |        2 |        2 |        4
    4000 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3607.51 K
Uncertainty = 136.10 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3607.7182332970046 136.51196433689339
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 2 2 4
4000 0 4 4
 current fit
           1   3607.7182332970046        136.51196433689339     
 possibilities:
 current fit
           0   3607.7182332970046        136.51196433689339     
 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  -8.383755         0.128903          1000.328102  9.653018             -3023.462538   0.00000055    up          1.580e-09           Cm (8)      
1500/1  -8.316537         0.196370          1523.885080  9.800062             -4621.808670   -0.00000011   down        1.510e-08           P6/mmm (191)
2000/1  -8.244781         0.261297          2027.742805  9.941337             -4779.195519   0.00000024    up          9.490e-09           P1 (1)      
2800/1  -8.076176         0.360105          2794.517475  10.216405            7096.212020    -0.00000123   down        6.150e-08           P1 (1)      
3200/1  -7.998835         0.416320          3230.766885  10.372872            8428.607596    -0.00000546   down        3.090e-08           P1 (1)      
3200/2  -8.013385         0.417334          3238.628650  10.371286            3003.806992    -0.00000891   down        7.290e-08           P1 (1)      
3200/3  -7.981581         0.413601          3209.661675  10.471482            -6330.898442   -0.00000695   down        2.950e-08           P1 (1)      
3200/4  -7.984316         0.406721          3156.271625  10.417344            3639.477470    -0.00000302   down        6.040e-08           P1 (1)      
3600/1  -7.543689         0.456351          3541.413100  11.283330            20594.459684   0.00003088    up          3.200e-05           P1 (1)      
3600/2  -7.889730         0.465646          3613.546050  10.749007            -25552.709650  -0.00000908   down        3.150e-08           P1 (1)      
3600/3  -7.958252         0.474136          3679.434770  10.497108            2256.180739    -0.00001364   down        1.220e-07           P1 (1)      
3600/4  -7.412217         0.448014          3476.718255  11.546400            29896.356310   0.00003315    up          4.270e-05           P1 (1)      
4000/1  -7.232405         0.510022          3957.914375  12.306964            6295.833607    0.00001660    up          8.230e-05           P1 (1)      
4000/2  -7.233848         0.511369          3968.373260  12.325337            2983.808927    0.00001888    up          1.390e-04           P1 (1)      
4000/3  -7.231944         0.507999          3942.216440  12.283035            9710.079810    0.00002389    up          8.920e-05           P1 (1)      
4000/4  -7.231470         0.508895          3949.174330  12.256099            6500.782351    0.00002791    up          9.390e-05           P1 (1)      
500/1   -8.452170         0.065055          504.844220   9.501433             32.793325      0.00000001    up          3.280e-09           P6/mmm (191)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/330cf7a3-d22d-439a-9b29-f84cf75ff0da/NbB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/330cf7a3-d22d-439a-9b29-f84cf75ff0da/NbB2/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 6
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 |        2 |        2 |        4
    4000 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3607.64 K
Uncertainty = 135.60 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/330cf7a3-d22d-439a-9b29-f84cf75ff0da/NbB2/Dir_lammps/cost_table.out
Collected 74 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 17
Total log files (incl. subruns)  = 74
Total wall time                 = 49:30:55
Total seconds                  = 178255
Total GPU hours                = 49.52
====================================

=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 3607.640769025869
STD_LMP = 135.59991372940368
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -7.97450977
  PBE_energy_eV_per_atom = -8.08674547
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -7.30000597
  PBE_energy_eV_per_atom = -7.44628635
DH_LMP_raw_PBE = 0.67450381 eV/atom
DH_LMP_PBE = 0.53555063 eV/atom
DH_PBE = 0.50150594 eV/atom
Cp_solid_PBE = 1.73691472e-04 eV/atom/K
Cp_liquid_PBE = 5.16352623e-04 eV/atom/K
Cp_avg_PBE = 2.60537208e-04 eV/atom/K
DeltaT_PBE = 533.33 K
DH_raw_PBE = 0.64045911 eV/atom
MT_PBE = 3378.30480824 K
Submitted POSCAR 
Nb1 B2
1.0
   3.1110940199999999   -0.0000000000000000   -0.0000000000000000
  -1.5555475200000000    2.6942860099999999   -0.0000000000000000
   0.0000000000000000    0.0000000000000000    3.3452063100000000
Nb B
1 2
direct
   0.0000000000000000   -0.0000000000000000   -0.0000000000000000 Nb
   0.3333330000000000    0.6666670000000000    0.5000000000000000 B
   0.6666670000000000    0.3333330000000000    0.5000000000000000 B

Returned Output Files

No output files have been received yet.