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Job 0fb5f670-5319-4241-9931-4fac48ab4004

Job Information

Name
GaN
MLP
Allegro-OAM-L
Space group
P3m1 (156)
Materials Project
mp-804
Status
Completed
Worker
sol-login05-1880255
Created
20260527 20:59:04
Updated
20260622 14:32:53

Melting Temperature

uMLIP: 2300 +/- 53 K
PBE Correction: 2298 K
Expt Correction: 2054 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:
   0.0000000000000000        0.0000000000000000       -10.384714499999999     
   7.9723232099999990        8.2850855699999997        0.0000000000000000     
   7.9723262400000001       -8.2850855699999997        0.0000000000000000     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    10.385    11.498    11.498    92.204    90.000    90.000
In UNIT-cell, number of atoms:    2    2 total:     4
Inverse Matrix is:
   0.0000000000000000        6.2716963652029362E-002   6.2716963652029362E-002
   0.0000000000000000        6.0349418336327454E-002  -6.0349395399642215E-002
  -9.6295377210418281E-002   0.0000000000000000        0.0000000000000000     
In SUPER-cell, number of atoms:   60   60 total:  120
POSCAR_STRCT atoms = 120
Accepted radius = 11 with 120 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/0fb5f670-5319-4241-9931-4fac48ab4004/Ga2N2/Dir_lammps
['Ga', 'N']
elements: ['Ga', 'N']
counts: [60, 60]
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 = 14419.498450
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -28198.293900
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -7558.099910
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 14419.504740
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = 3340.777059
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0025000000000002
==============================
Iteration 1
Current scale = 1.0025000000000002
Pressure = 25083.744600
New scale = 1.0125000000000002
==============================
Iteration 2
Current scale = 1.0125000000000002
Pressure = -19277.937700
Step reduced to 0.005
New scale = 1.0075000000000003
==============================
Iteration 3
Current scale = 1.0075000000000003
Pressure = 3376.860303
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0075000000000003
==============================
Iteration 1
Current scale = 1.0075000000000003
Pressure = 26210.366000
New scale = 1.0175000000000003
==============================
Iteration 2
Current scale = 1.0175000000000003
Pressure = -18314.595300
Step reduced to 0.005
New scale = 1.0125000000000004
==============================
Iteration 3
Current scale = 1.0125000000000004
Pressure = 2851.939194
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0125000000000004
==============================
Iteration 1
Current scale = 1.0125000000000004
Pressure = 42924.953400
New scale = 1.0225000000000004
==============================
Iteration 2
Current scale = 1.0225000000000004
Pressure = 7485.845706
New scale = 1.0325000000000004
==============================
Iteration 3
Current scale = 1.0325000000000004
Pressure = -37925.197500
Step reduced to 0.005
New scale = 1.0275000000000005
==============================
Iteration 4
Current scale = 1.0275000000000005
Pressure = -16851.711390
New scale = 1.0225000000000006
==============================
Iteration 5
Current scale = 1.0225000000000006
Pressure = 14443.781732
Step reduced to 0.0025
New scale = 1.0250000000000006
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/0fb5f670-5319-4241-9931-4fac48ab4004/Ga2N2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0fb5f670-5319-4241-9931-4fac48ab4004/Ga2N2/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 = 6617.73 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6623.8655265517036
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: 1.0250000000000006
==============================
Iteration 1
Current scale = 1.0250000000000006
Pressure = 110441.761600
New scale = 1.0350000000000006
==============================
Iteration 2
Current scale = 1.0350000000000006
Pressure = 92895.684300
New scale = 1.0450000000000006
==============================
Iteration 3
Current scale = 1.0450000000000006
Pressure = 85178.411870
New scale = 1.0550000000000006
==============================
Iteration 4
Current scale = 1.0550000000000006
Pressure = 56104.747200
New scale = 1.0650000000000006
==============================
Iteration 5
Current scale = 1.0650000000000006
Pressure = 58194.742200
New scale = 1.0750000000000006
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/0fb5f670-5319-4241-9931-4fac48ab4004/Ga2N2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0fb5f670-5319-4241-9931-4fac48ab4004/Ga2N2/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 = 10812.48 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10801.794374131432
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: 1.0250000000000006
==============================
Iteration 1
Current scale = 1.0250000000000006
Pressure = 97051.301900
New scale = 1.0350000000000006
==============================
Iteration 2
Current scale = 1.0350000000000006
Pressure = 51713.313400
New scale = 1.0450000000000006
==============================
Iteration 3
Current scale = 1.0450000000000006
Pressure = 63763.110000
New scale = 1.0550000000000006
==============================
Iteration 4
Current scale = 1.0550000000000006
Pressure = 46758.765000
New scale = 1.0650000000000006
==============================
Iteration 5
Current scale = 1.0650000000000006
Pressure = 30413.916300
New scale = 1.0750000000000006
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/0fb5f670-5319-4241-9931-4fac48ab4004/Ga2N2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0fb5f670-5319-4241-9931-4fac48ab4004/Ga2N2/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 2
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2400 |        0 |        1 |        1
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2049.89 K
Uncertainty = 10861.19 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2049.8939384000000 10864.928597039921
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 0 1 1
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.0250000000000006
==============================
Iteration 1
Current scale = 1.0250000000000006
Pressure = -4997.309680
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0250000000000006
==============================
Iteration 1
Current scale = 1.0250000000000006
Pressure = 5956.814040
New scale = 1.0350000000000006
==============================
Iteration 2
Current scale = 1.0350000000000006
Pressure = -37368.022600
Step reduced to 0.005
New scale = 1.0300000000000007
==============================
Iteration 3
Current scale = 1.0300000000000007
Pressure = -3681.001370
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0300000000000007
==============================
Iteration 1
Current scale = 1.0300000000000007
Pressure = -12098.586350
Step reduced to 0.005
New scale = 1.0250000000000008
==============================
Iteration 2
Current scale = 1.0250000000000008
Pressure = 9032.619471
Step reduced to 0.0025
New scale = 1.0275000000000007
==============================
Iteration 3
Current scale = 1.0275000000000007
Pressure = -25136.967100
Step reduced to 0.00125
New scale = 1.0262500000000008
==============================
Iteration 4
Current scale = 1.0262500000000008
Pressure = 7645.316160
Step reduced to 0.000625
New scale = 1.0268750000000009
==============================
Iteration 5
Current scale = 1.0268750000000009
Pressure = -23767.860700
Step reduced to 0.0003125
New scale = 1.026562500000001
Now running full trajectory...
Completed!
==============================
2400, 2400, 4
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1100 ...
Using scale from current temperature folder: 1.0750000000000006
==============================
Iteration 1
Current scale = 1.0750000000000006
Pressure = 30674.736900
New scale = 1.0850000000000006
==============================
Iteration 2
Current scale = 1.0850000000000006
Pressure = 16802.577200
New scale = 1.0950000000000006
==============================
Iteration 3
Current scale = 1.0950000000000006
Pressure = 6348.592400
New scale = 1.1050000000000006
==============================
Iteration 4
Current scale = 1.1050000000000006
Pressure = 17687.447600
New scale = 1.1150000000000007
==============================
Iteration 5
Current scale = 1.1150000000000007
Pressure = 18150.240700
New scale = 1.1250000000000007
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.1250000000000007
==============================
Iteration 1
Current scale = 1.1250000000000007
Pressure = 2591.851100
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.1250000000000007
==============================
Iteration 1
Current scale = 1.1250000000000007
Pressure = 7839.073150
New scale = 1.1350000000000007
==============================
Iteration 2
Current scale = 1.1350000000000007
Pressure = -283.007700
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/0fb5f670-5319-4241-9931-4fac48ab4004/Ga2N2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0fb5f670-5319-4241-9931-4fac48ab4004/Ga2N2/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 5
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        4 |        0 |        4
    2400 |        0 |        4 |        4
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2197.06 K
Uncertainty = 107.40 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2197.1469986495144 108.00385155647609
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 0 4 4
2800 0 1 1
 current fit
           1   2197.1469986495144        108.00385155647609     
 possibilities:
 current fit
           0   2197.1469986495144        108.00385155647609     
 possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 8 MD duplicate(s) at 2000.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
2200, 2200, 4
Adaptive temp step = 100
2200
Start running job (temp, id) 2200 1000 ...
Using closest available scale or default: 1.026562500000001
==============================
Iteration 1
Current scale = 1.026562500000001
Pressure = 10651.766924
New scale = 1.036562500000001
==============================
Iteration 2
Current scale = 1.036562500000001
Pressure = -11787.254236
Step reduced to 0.005
New scale = 1.031562500000001
==============================
Iteration 3
Current scale = 1.031562500000001
Pressure = -19403.745020
New scale = 1.0265625000000012
==============================
Iteration 4
Current scale = 1.0265625000000012
Pressure = 6246.576440
Step reduced to 0.0025
New scale = 1.029062500000001
==============================
Iteration 5
Current scale = 1.029062500000001
Pressure = 1906.539965
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1100 ...
Using scale from current temperature folder: 1.029062500000001
==============================
Iteration 1
Current scale = 1.029062500000001
Pressure = 21626.879040
New scale = 1.039062500000001
==============================
Iteration 2
Current scale = 1.039062500000001
Pressure = 5091.768206
New scale = 1.0490625000000011
==============================
Iteration 3
Current scale = 1.0490625000000011
Pressure = -21305.219932
Step reduced to 0.005
New scale = 1.0440625000000012
==============================
Iteration 4
Current scale = 1.0440625000000012
Pressure = -11242.873170
New scale = 1.0390625000000013
==============================
Iteration 5
Current scale = 1.0390625000000013
Pressure = -12958.127950
New scale = 1.0340625000000014
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1200 ...
Using scale from current temperature folder: 1.0340625000000014
==============================
Iteration 1
Current scale = 1.0340625000000014
Pressure = -4485.069460
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1300 ...
Using scale from current temperature folder: 1.0340625000000014
==============================
Iteration 1
Current scale = 1.0340625000000014
Pressure = 41499.665200
New scale = 1.0440625000000014
==============================
Iteration 2
Current scale = 1.0440625000000014
Pressure = 2755.277850
Converged!
Now running full trajectory...
Completed!
==============================
2000, 2000, 8
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1400 ...
Using scale from current temperature folder: 1.026562500000001
==============================
Iteration 1
Current scale = 1.026562500000001
Pressure = -28293.659900
Step reduced to 0.005
New scale = 1.021562500000001
==============================
Iteration 2
Current scale = 1.021562500000001
Pressure = 3671.786759
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1500 ...
Using scale from current temperature folder: 1.021562500000001
==============================
Iteration 1
Current scale = 1.021562500000001
Pressure = 31644.384200
New scale = 1.031562500000001
==============================
Iteration 2
Current scale = 1.031562500000001
Pressure = -12902.995680
Step reduced to 0.005
New scale = 1.0265625000000012
==============================
Iteration 3
Current scale = 1.0265625000000012
Pressure = 1167.756080
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1600 ...
Using scale from current temperature folder: 1.0265625000000012
==============================
Iteration 1
Current scale = 1.0265625000000012
Pressure = -16468.477790
Step reduced to 0.005
New scale = 1.0215625000000013
==============================
Iteration 2
Current scale = 1.0215625000000013
Pressure = -5195.485770
New scale = 1.0165625000000014
==============================
Iteration 3
Current scale = 1.0165625000000014
Pressure = 26626.284700
Step reduced to 0.0025
New scale = 1.0190625000000013
==============================
Iteration 4
Current scale = 1.0190625000000013
Pressure = 10139.287960
New scale = 1.0215625000000013
==============================
Iteration 5
Current scale = 1.0215625000000013
Pressure = 7243.176975
New scale = 1.0240625000000012
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1700 ...
Using scale from current temperature folder: 1.0240625000000012
==============================
Iteration 1
Current scale = 1.0240625000000012
Pressure = -9228.245164
Step reduced to 0.005
New scale = 1.0190625000000013
==============================
Iteration 2
Current scale = 1.0190625000000013
Pressure = 8893.749789
Step reduced to 0.0025
New scale = 1.0215625000000013
==============================
Iteration 3
Current scale = 1.0215625000000013
Pressure = 31932.235410
New scale = 1.0240625000000012
==============================
Iteration 4
Current scale = 1.0240625000000012
Pressure = 7282.180750
New scale = 1.0265625000000012
==============================
Iteration 5
Current scale = 1.0265625000000012
Pressure = -15711.969750
Step reduced to 0.00125
New scale = 1.0253125000000012
Now running full trajectory...
/data/qhong7/qhong7/sluschi_auto/0fb5f670-5319-4241-9931-4fac48ab4004/Ga2N2/Dir_lammps
['Ga', 'N']
elements: ['Ga', 'N']
counts: [60, 60]
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/0fb5f670-5319-4241-9931-4fac48ab4004/Ga2N2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0fb5f670-5319-4241-9931-4fac48ab4004/Ga2N2/Dir_lammps/summary.out
Collected 19 folders
Wrote phase_pred.csv
Label counts:
solid = 14
liquid = 5
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        7 |        0 |        7
    2200 |        4 |        0 |        4
    2400 |        0 |        4 |        4
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2299.86 K
Uncertainty = 52.73 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2299.5754609311853 52.681708939078113
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 7 0 7
2200 4 0 4
2400 0 4 4
2800 0 1 1
 current fit
           1   2299.5754609311853        52.681708939078113     
 possibilities:
 current fit
           0   2299.5754609311853        52.681708939078113     
 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  -6.016551         0.127682          991.925290   11.987641            1630.561165    -0.00000009   down        9.690e-09           P2_1 (4)    
1500/1  -5.943734         0.191896          1490.780910  12.103916            5919.453215    -0.00000015   down        9.030e-09           P1 (1)      
2000/1  -5.805738         0.258266          2006.392015  12.334471            11764.516435   -0.00000147   down        1.130e-08           P1 (1)      
2000/2  -5.874664         0.260284          2022.067560  12.153166            18109.872955   -0.00000220   down        2.950e-09                       
2000/3  -5.839099         0.255665          1986.182855  12.195695            19878.433400   -0.00000235   down        6.300e-09           P1 (1)      
2000/4  -5.771359         0.255738          1986.757075  12.386316            11381.878880   -0.00000240   down        1.670e-08           P1 (1)      
2000/5  -5.806384         0.258794          2010.495430  12.377600            7559.659055    -0.00000143   down        6.910e-09                       
2000/6  -5.747421         0.263429          2046.503810  12.494879            5677.858652    -0.00000274   down        2.940e-08           P1 (1)      
2000/7  -5.869891         0.256018          1988.926735  12.174887            17707.726655   -0.00000214   down        5.630e-09           P1 (1)      
2200/1  -5.809070         0.285505          2218.003225  12.274451            19317.971650   -0.00000367   down        2.000e-08           P1 (1)      
2200/2  -5.765969         0.285883          2220.940210  12.479218            5101.459125    -0.00002028   down        4.970e-08           P1 (1)      
2200/3  -5.774469         0.283877          2205.355185  12.347887            18838.571675   -0.00000844   down        6.890e-08           P1 (1)      
2200/4  -5.686311         0.287868          2236.364160  13.342945            -55798.612300  -0.00004255   down        4.520e-07           P1 (1)      
2400/1  -5.222712         0.306312          2379.650975  15.995037            25459.996070   0.00000736    up          5.710e-05           P1 (1)      
2400/2  -5.209380         0.307136          2386.047815  19.363212            24132.251300   -0.00000040   down        9.510e-05           P1 (1)      
2400/3  -5.193284         0.304553          2365.981900  18.956991            23772.710185   -0.00000127   down        1.260e-04           P1 (1)      
2400/4  -5.197636         0.309606          2405.235020  18.967061            23268.825670   0.00000002    up          1.200e-04           P1 (1)      
2800/1  -5.124896         0.363054          2820.456125  17.955527            54737.876000   -0.00000548   down        1.730e-04           P1 (1)      
500/1   -6.086800         0.064539          501.387373   11.861235            -1678.556071   0.00000006    up          1.490e-09           P6_3mc (186)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/0fb5f670-5319-4241-9931-4fac48ab4004/Ga2N2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0fb5f670-5319-4241-9931-4fac48ab4004/Ga2N2/Dir_lammps/summary.out
Collected 19 folders
Wrote phase_pred.csv
Label counts:
solid = 14
liquid = 5
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        7 |        0 |        7
    2200 |        4 |        0 |        4
    2400 |        0 |        4 |        4
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2299.59 K
Uncertainty = 52.79 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/0fb5f670-5319-4241-9931-4fac48ab4004/Ga2N2/Dir_lammps/cost_table.out
Collected 85 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 19
Total log files (incl. subruns)  = 85
Total wall time                 = 34:07:00
Total seconds                  = 122820
Total GPU hours                = 34.12
====================================

=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 2299.589388888027
STD_LMP = 52.7854788565229
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -5.77262604
  PBE_energy_eV_per_atom = -5.67495367
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -5.20621167
  PBE_energy_eV_per_atom = -5.10889521
DH_LMP_raw_PBE = 0.56641437 eV/atom
DH_LMP_PBE = 0.52802529 eV/atom
DH_PBE = 0.52766938 eV/atom
Cp_solid_PBE = 1.90505384e-04 eV/atom/K
Cp_liquid_PBE = 1.93385417e-04 eV/atom/K
Cp_avg_PBE = 1.91945400e-04 eV/atom/K
DeltaT_PBE = 200.00 K
DH_raw_PBE = 0.56605846 eV/atom
MT_PBE = 2298.03935434 K
Submitted POSCAR 
Ga2 N2
1.0
   3.1889298899999998   -0.0000000000000000    0.0000000000000000
  -1.5944654500000000    2.7616951900000002    0.0000000000000000
   0.0000000000000000    0.0000000000000000    5.1923572499999997
Ga N
2 2
direct
   0.6666670000000000    0.3333330000000000    0.4990837100000000 Ga
   0.3333330000000000    0.6666670000000000    0.9990837100000001 Ga
   0.6666670000000000    0.3333330000000000    0.8759162900000000 N
   0.3333330000000000    0.6666670000000000    0.3759162900000000 N

Returned Output Files

No output files have been received yet.