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Job 3af6e1a2-1683-4a3e-b7fc-c6f6540ee231

Job Information

Name
Si3N4
MLP
Allegro-OAM-L
Space group
P6_3/m (176)
Materials Project
mp-988
Status
Completed
Worker
sol-login01-1050738
Created
20260522 11:44:56
Updated
20260622 14:33:09

Melting Temperature

uMLIP: 2799 +/- 116 K
PBE Correction: 2788 K
Expt Correction: 2584 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:
  -7.6045442000000003       -9.7999999999999993E-007  -8.7155972400000010     
  -7.6045442000000003       -9.7999999999999993E-007   8.7155972400000010     
  -1.9599999996344764E-006   13.171457860000000        0.0000000000000000     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.567    11.567    13.171    90.000    90.000    97.789
In UNIT-cell, number of atoms:    6    8 total:    14
Inverse Matrix is:
  -6.5750160279164457E-002  -6.5750160279164457E-002  -9.7840584935191315E-009
  -9.7840584916944868E-009  -9.7840584916944868E-009   7.5921740070767005E-002
  -5.7368415064576801E-002   5.7368415064576801E-002   0.0000000000000000     
In SUPER-cell, number of atoms:   72   96 total:  168
POSCAR_STRCT atoms = 168
Accepted radius = 11 with 168 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/3af6e1a2-1683-4a3e-b7fc-c6f6540ee231/Si6N8/Dir_lammps
['Si', 'N']
elements: ['Si', 'N']
counts: [72, 96]
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 = 8045.221200
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -48296.832200
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -20907.172200
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 8045.221830
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = -6806.904081
Step reduced to 0.00125
New scale = 1.0012500000000002
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0012500000000002
==============================
Iteration 1
Current scale = 1.0012500000000002
Pressure = 16356.347500
New scale = 1.0112500000000002
==============================
Iteration 2
Current scale = 1.0112500000000002
Pressure = -43476.001700
Step reduced to 0.005
New scale = 1.0062500000000003
==============================
Iteration 3
Current scale = 1.0062500000000003
Pressure = -15104.791660
New scale = 1.0012500000000004
==============================
Iteration 4
Current scale = 1.0012500000000004
Pressure = 16356.338600
Step reduced to 0.0025
New scale = 1.0037500000000004
==============================
Iteration 5
Current scale = 1.0037500000000004
Pressure = -27.411397
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0037500000000004
==============================
Iteration 1
Current scale = 1.0037500000000004
Pressure = 19998.859950
New scale = 1.0137500000000004
==============================
Iteration 2
Current scale = 1.0137500000000004
Pressure = -39744.045800
Step reduced to 0.005
New scale = 1.0087500000000005
==============================
Iteration 3
Current scale = 1.0087500000000005
Pressure = -10622.255440
New scale = 1.0037500000000006
==============================
Iteration 4
Current scale = 1.0037500000000006
Pressure = 19994.115340
Step reduced to 0.0025
New scale = 1.0062500000000005
==============================
Iteration 5
Current scale = 1.0062500000000005
Pressure = 4209.083872
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0062500000000005
==============================
Iteration 1
Current scale = 1.0062500000000005
Pressure = 17661.263500
New scale = 1.0162500000000005
==============================
Iteration 2
Current scale = 1.0162500000000005
Pressure = -40460.975000
Step reduced to 0.005
New scale = 1.0112500000000006
==============================
Iteration 3
Current scale = 1.0112500000000006
Pressure = -9353.039360
New scale = 1.0062500000000008
==============================
Iteration 4
Current scale = 1.0062500000000008
Pressure = 20206.164900
Step reduced to 0.0025
New scale = 1.0087500000000007
==============================
Iteration 5
Current scale = 1.0087500000000007
Pressure = 2273.277652
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/3af6e1a2-1683-4a3e-b7fc-c6f6540ee231/Si6N8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/3af6e1a2-1683-4a3e-b7fc-c6f6540ee231/Si6N8/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 = 6616.56 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6620.9972036079280
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: 1.0087500000000007
==============================
Iteration 1
Current scale = 1.0087500000000007
Pressure = 70592.774200
New scale = 1.0187500000000007
==============================
Iteration 2
Current scale = 1.0187500000000007
Pressure = 32406.352824
New scale = 1.0287500000000007
==============================
Iteration 3
Current scale = 1.0287500000000007
Pressure = -5737.629610
Step reduced to 0.005
New scale = 1.0237500000000008
==============================
Iteration 4
Current scale = 1.0237500000000008
Pressure = 15093.102682
Step reduced to 0.0025
New scale = 1.0262500000000008
==============================
Iteration 5
Current scale = 1.0262500000000008
Pressure = 4745.611130
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/3af6e1a2-1683-4a3e-b7fc-c6f6540ee231/Si6N8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/3af6e1a2-1683-4a3e-b7fc-c6f6540ee231/Si6N8/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 = 9758.50 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9745.4018376112253
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: 1.0262500000000008
==============================
Iteration 1
Current scale = 1.0262500000000008
Pressure = 75360.959690
New scale = 1.0362500000000008
==============================
Iteration 2
Current scale = 1.0362500000000008
Pressure = 62018.218400
New scale = 1.0462500000000008
==============================
Iteration 3
Current scale = 1.0462500000000008
Pressure = 49518.756100
New scale = 1.0562500000000008
==============================
Iteration 4
Current scale = 1.0562500000000008
Pressure = 42844.737500
New scale = 1.0662500000000008
==============================
Iteration 5
Current scale = 1.0662500000000008
Pressure = 17560.223200
New scale = 1.0762500000000008
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/3af6e1a2-1683-4a3e-b7fc-c6f6540ee231/Si6N8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/3af6e1a2-1683-4a3e-b7fc-c6f6540ee231/Si6N8/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 = 14286.09 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14276.959023276982
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: 1.0262500000000008
==============================
Iteration 1
Current scale = 1.0262500000000008
Pressure = 70077.267451
New scale = 1.0362500000000008
==============================
Iteration 2
Current scale = 1.0362500000000008
Pressure = 44353.051300
New scale = 1.0462500000000008
==============================
Iteration 3
Current scale = 1.0462500000000008
Pressure = 39473.290600
New scale = 1.0562500000000008
==============================
Iteration 4
Current scale = 1.0562500000000008
Pressure = 24364.505740
New scale = 1.0662500000000008
==============================
Iteration 5
Current scale = 1.0662500000000008
Pressure = 20320.205700
New scale = 1.0762500000000008
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/3af6e1a2-1683-4a3e-b7fc-c6f6540ee231/Si6N8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/3af6e1a2-1683-4a3e-b7fc-c6f6540ee231/Si6N8/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 5
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
    2800 |        1 |        0 |        1
    3200 |        0 |        1 |        1
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2889.21 K
Uncertainty = 14393.80 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2889.2136659999996 14388.732425694117
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 0 1 1
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0262500000000008
==============================
Iteration 1
Current scale = 1.0262500000000008
Pressure = 12144.860070
New scale = 1.0362500000000008
==============================
Iteration 2
Current scale = 1.0362500000000008
Pressure = 9460.991490
New scale = 1.0462500000000008
==============================
Iteration 3
Current scale = 1.0462500000000008
Pressure = -62341.363600
Step reduced to 0.005
New scale = 1.041250000000001
==============================
Iteration 4
Current scale = 1.041250000000001
Pressure = -15239.434780
New scale = 1.036250000000001
==============================
Iteration 5
Current scale = 1.036250000000001
Pressure = 15785.860990
Step reduced to 0.0025
New scale = 1.038750000000001
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.038750000000001
==============================
Iteration 1
Current scale = 1.038750000000001
Pressure = -26319.792900
Step reduced to 0.005
New scale = 1.033750000000001
==============================
Iteration 2
Current scale = 1.033750000000001
Pressure = -374.433410
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.033750000000001
==============================
Iteration 1
Current scale = 1.033750000000001
Pressure = 40027.095100
New scale = 1.043750000000001
==============================
Iteration 2
Current scale = 1.043750000000001
Pressure = 5994.876270
New scale = 1.053750000000001
==============================
Iteration 3
Current scale = 1.053750000000001
Pressure = -11537.277029
Step reduced to 0.005
New scale = 1.0487500000000012
==============================
Iteration 4
Current scale = 1.0487500000000012
Pressure = -16509.847650
New scale = 1.0437500000000013
==============================
Iteration 5
Current scale = 1.0437500000000013
Pressure = 16461.364900
Step reduced to 0.0025
New scale = 1.0462500000000012
Now running full trajectory...
Completed!
==============================
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.0762500000000008
==============================
Iteration 1
Current scale = 1.0762500000000008
Pressure = 12469.036800
New scale = 1.0862500000000008
==============================
Iteration 2
Current scale = 1.0862500000000008
Pressure = 7807.376600
New scale = 1.0962500000000008
==============================
Iteration 3
Current scale = 1.0962500000000008
Pressure = 7422.327700
New scale = 1.1062500000000008
==============================
Iteration 4
Current scale = 1.1062500000000008
Pressure = 1371.572310
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.1062500000000008
==============================
Iteration 1
Current scale = 1.1062500000000008
Pressure = -11539.962421
Step reduced to 0.005
New scale = 1.101250000000001
==============================
Iteration 2
Current scale = 1.101250000000001
Pressure = 1101.066570
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.101250000000001
==============================
Iteration 1
Current scale = 1.101250000000001
Pressure = 816.395750
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/3af6e1a2-1683-4a3e-b7fc-c6f6540ee231/Si6N8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/3af6e1a2-1683-4a3e-b7fc-c6f6540ee231/Si6N8/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 6
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 |        2 |        2 |        4
    3200 |        0 |        4 |        4
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2702.98 K
Uncertainty = 437.60 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2703.0017562467356 442.21059658048142
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 2 2 4
3200 0 4 4
3600 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
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: 1.0087500000000007
==============================
Iteration 1
Current scale = 1.0087500000000007
Pressure = 19877.588300
New scale = 1.0187500000000007
==============================
Iteration 2
Current scale = 1.0187500000000007
Pressure = -31696.164200
Step reduced to 0.005
New scale = 1.0137500000000008
==============================
Iteration 3
Current scale = 1.0137500000000008
Pressure = -4073.481857
Converged!
Now running full trajectory...
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
2400, 2400, 1
Adaptive temp step = 100
2400
Wrote /data/qhong7/qhong7/sluschi_auto/3af6e1a2-1683-4a3e-b7fc-c6f6540ee231/Si6N8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/3af6e1a2-1683-4a3e-b7fc-c6f6540ee231/Si6N8/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 7
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
    2400 |        1 |        0 |        1
    2800 |        2 |        2 |        4
    3200 |        0 |        4 |        4
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2744.45 K
Uncertainty = 246.45 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2746.4196035070158 246.49823103313906
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 1 0 1
2800 2 2 4
3200 0 4 4
3600 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
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
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: 1.0137500000000008
==============================
Iteration 1
Current scale = 1.0137500000000008
Pressure = -3866.841120
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0137500000000008
==============================
Iteration 1
Current scale = 1.0137500000000008
Pressure = -2280.659407
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0137500000000008
==============================
Iteration 1
Current scale = 1.0137500000000008
Pressure = 2851.311720
Converged!
Now running full trajectory...
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
Wrote /data/qhong7/qhong7/sluschi_auto/3af6e1a2-1683-4a3e-b7fc-c6f6540ee231/Si6N8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/3af6e1a2-1683-4a3e-b7fc-c6f6540ee231/Si6N8/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
    2400 |        4 |        0 |        4
    2800 |        2 |        2 |        4
    3200 |        0 |        4 |        4
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2798.80 K
Uncertainty = 114.71 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2799.4360246388346 115.71053019950891
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 2 2 4
3200 0 4 4
3600 0 1 1
 current fit
           1   2799.4360246388346        115.71053019950891     
 possibilities:
 current fit
           0   2799.4360246388346        115.71053019950891     
 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  -8.053237         0.129330          1003.530393  10.764182            -1487.424205  0.00000034    up          4.520e-10           P-1 (2)
1500/1  -7.982406         0.192582          1494.329385  10.827894            2423.544843   0.00000008    up          2.380e-08           P1 (1) 
2000/1  -7.911169         0.258707          2007.415340  10.917276            1400.605859   -0.00000013   down        4.280e-08           P-1 (2)
2400/1  -7.854071         0.313030          2428.935860  10.951374            6962.702040   -0.00000177   down        3.420e-08           P1 (1) 
2400/2  -7.818455         0.306813          2380.690245  10.979885            7123.547250   -0.00000026   down        6.910e-09           P1 (1) 
2400/3  -7.792347         0.308852          2396.512725  11.029348            4683.329092   -0.00000020   down        6.140e-08           P1 (1) 
2400/4  -7.845764         0.306402          2377.502730  10.955219            7263.421811   -0.00000485   down        6.370e-08           P1 (1) 
2800/1  -7.730375         0.357393          2773.166035  10.972631            22736.536350  -0.00000515   down        7.420e-08           P1 (1) 
2800/2  -7.457971         0.361975          2808.719000  12.107363            12041.079805  -0.00001072   down        3.200e-06           P1 (1) 
2800/3  -7.547914         0.361944          2808.482895  11.549659            3615.131841   -0.00001219   down        1.120e-06           P1 (1) 
2800/4  -7.476486         0.358744          2783.646185  11.987856            5488.211384   -0.00001011   down        4.760e-06           P1 (1) 
3200/1  -7.065119         0.403070          3127.589670  14.226323            6322.422677   0.00000620    up          4.090e-05           P1 (1) 
3200/2  -7.058149         0.414312          3214.821945  14.998016            7838.428124   -0.00000268   down        4.730e-05           P1 (1) 
3200/3  -7.061750         0.411295          3191.413425  14.864607            9328.479356   -0.00000412   down        3.490e-05           P1 (1) 
3200/4  -7.090585         0.413971          3212.182735  14.779969            4044.267826   -0.00001066   down        4.560e-05           P1 (1) 
3600/1  -6.891910         0.462389          3587.872045  14.530444            23950.950845  0.00000819    up          1.000e-04           P1 (1) 
500/1   -8.121671         0.065608          509.084207   10.672725            2056.025478   -0.00000033   down        3.410e-09           P-1 (2)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/3af6e1a2-1683-4a3e-b7fc-c6f6540ee231/Si6N8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/3af6e1a2-1683-4a3e-b7fc-c6f6540ee231/Si6N8/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
    2400 |        4 |        0 |        4
    2800 |        2 |        2 |        4
    3200 |        0 |        4 |        4
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2799.02 K
Uncertainty = 114.39 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/3af6e1a2-1683-4a3e-b7fc-c6f6540ee231/Si6N8/Dir_lammps/cost_table.out
Collected 77 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 17
Total log files (incl. subruns)  = 77
Total wall time                 = 23:01:02
Total seconds                  = 82862
Total GPU hours                = 23.02
====================================

=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 2799.0212764472253
STD_LMP = 114.38905251025312
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -7.76445035
  PBE_energy_eV_per_atom = -7.75299021
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -7.20107103
  PBE_energy_eV_per_atom = -7.19126149
DH_LMP_raw_PBE = 0.56337932 eV/atom
DH_LMP_PBE = 0.41136025 eV/atom
DH_PBE = 0.40970965 eV/atom
Cp_solid_PBE = 1.90023829e-04 eV/atom/K
Cp_liquid_PBE = 7.10507440e-04 eV/atom/K
Cp_avg_PBE = 2.85035744e-04 eV/atom/K
DeltaT_PBE = 533.33 K
DH_raw_PBE = 0.56172872 eV/atom
MT_PBE = 2787.79008865 K
Submitted POSCAR 
Si6 N8
1.0
   7.6045442000000003    0.0000009800000000    0.0000000000000000
  -3.8022730800000000    6.5857284400000005   -0.0000000000000000
  -0.0000000000000000   -0.0000000000000000    2.9051990800000000
Si N
6 8
direct
   0.2310824200000000    0.8249461400000000    0.7500000000000000 Si
   0.4061362700000000    0.2310824200000000    0.2500000000000000 Si
   0.8249461400000000    0.5938637300000000    0.2500000000000000 Si
   0.1750538600000000    0.4061362700000000    0.7500000000000000 Si
   0.5938637300000000    0.7689175800000000    0.7500000000000000 Si
   0.7689175800000000    0.1750538600000000    0.2500000000000000 Si
   0.3333330000000000    0.6666670000000000    0.7500000000000000 N
   0.6666670000000000    0.3333330000000000    0.2500000000000000 N
   0.9691944800000000    0.6698533900000000    0.7500000000000000 N
   0.2993400800000000    0.9691944800000000    0.2500000000000000 N
   0.6698533900000000    0.7006599200000000    0.2500000000000000 N
   0.3301466100000000    0.2993400800000000    0.7500000000000000 N
   0.0308055200000000    0.3301466100000000    0.2500000000000000 N
   0.7006599200000000    0.0308055200000000    0.7500000000000000 N

Returned Output Files

No output files have been received yet.