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Job 997d71bc-98e2-46c2-bbc9-9eac9591dc1b

Job Information

Name
TiB2
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: None tol=0.5: None tol=1.0: None Symmetrized lattice: [[1.22207664e+01 0.00000000e+00 0.00000000e+00] [7.51099740e-16 1.22663896e+01 0.00000000e+00] [1.50223733e-15 1.50223733e-15 2.45333974e+01]]
Materials Project
mp-1145
Status
Completed
Worker
sc089-1906458
Created
20260706 07:27:01
Updated
20260813 15:44:11

Melting Temperature

uMLIP: 3916 +/- 117 K
PBE Correction: 3629 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:
  -9.0777808800000006        0.0000000000000000        6.4575354200000001     
   4.5388904400000003       -7.8615912899999998        6.4575354200000001     
   4.5388904400000003        7.8615912899999998        6.4575354200000001     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.140    11.140    11.140    89.771    89.771    89.771
In UNIT-cell, number of atoms:    1    2 total:     3
Inverse Matrix is:
  -7.3439387387665894E-002   3.6719693693832947E-002   3.6719693693832947E-002
   0.0000000000000000       -6.3600355393189117E-002   6.3600355393189117E-002
   5.1619280678035111E-002   5.1619280678035111E-002   5.1619280678035111E-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/997d71bc-98e2-46c2-bbc9-9eac9591dc1b/TiB2/Dir_lammps
['Ti', 'B']
elements: ['Ti', '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 = 12.289109
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 29331.569200
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -38583.175000
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -4914.211930
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0050000000000001
==============================
Iteration 1
Current scale = 1.0050000000000001
Pressure = 25325.353200
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -39079.624900
Step reduced to 0.005
New scale = 1.0100000000000002
==============================
Iteration 3
Current scale = 1.0100000000000002
Pressure = -8916.908880
New scale = 1.0050000000000003
==============================
Iteration 4
Current scale = 1.0050000000000003
Pressure = 25324.994400
Step reduced to 0.0025
New scale = 1.0075000000000003
==============================
Iteration 5
Current scale = 1.0075000000000003
Pressure = 7420.097297
New scale = 1.0100000000000002
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0100000000000002
==============================
Iteration 1
Current scale = 1.0100000000000002
Pressure = 21484.799900
New scale = 1.0200000000000002
==============================
Iteration 2
Current scale = 1.0200000000000002
Pressure = -40365.753700
Step reduced to 0.005
New scale = 1.0150000000000003
==============================
Iteration 3
Current scale = 1.0150000000000003
Pressure = -11530.748850
New scale = 1.0100000000000005
==============================
Iteration 4
Current scale = 1.0100000000000005
Pressure = 21488.328800
Step reduced to 0.0025
New scale = 1.0125000000000004
==============================
Iteration 5
Current scale = 1.0125000000000004
Pressure = 4362.346786
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/997d71bc-98e2-46c2-bbc9-9eac9591dc1b/TiB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/997d71bc-98e2-46c2-bbc9-9eac9591dc1b/TiB2/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 = 6611.53 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6616.0583353952134
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: 1.0125000000000004
==============================
Iteration 1
Current scale = 1.0125000000000004
Pressure = 72700.524500
New scale = 1.0225000000000004
==============================
Iteration 2
Current scale = 1.0225000000000004
Pressure = 22940.698200
New scale = 1.0325000000000004
==============================
Iteration 3
Current scale = 1.0325000000000004
Pressure = -39908.353000
Step reduced to 0.005
New scale = 1.0275000000000005
==============================
Iteration 4
Current scale = 1.0275000000000005
Pressure = -9051.306700
New scale = 1.0225000000000006
==============================
Iteration 5
Current scale = 1.0225000000000006
Pressure = 18482.430300
Step reduced to 0.0025
New scale = 1.0250000000000006
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/997d71bc-98e2-46c2-bbc9-9eac9591dc1b/TiB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/997d71bc-98e2-46c2-bbc9-9eac9591dc1b/TiB2/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 = 9736.79 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9702.4642201764218
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: 1.0250000000000006
==============================
Iteration 1
Current scale = 1.0250000000000006
Pressure = 86547.124000
New scale = 1.0350000000000006
==============================
Iteration 2
Current scale = 1.0350000000000006
Pressure = 57499.436700
New scale = 1.0450000000000006
==============================
Iteration 3
Current scale = 1.0450000000000006
Pressure = 14585.731750
New scale = 1.0550000000000006
==============================
Iteration 4
Current scale = 1.0550000000000006
Pressure = -39084.329900
Step reduced to 0.005
New scale = 1.0500000000000007
==============================
Iteration 5
Current scale = 1.0500000000000007
Pressure = -22742.664700
New scale = 1.0450000000000008
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/997d71bc-98e2-46c2-bbc9-9eac9591dc1b/TiB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/997d71bc-98e2-46c2-bbc9-9eac9591dc1b/TiB2/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 6
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
    3600 |        1 |        0 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3687.32 K
Uncertainty = 12750.90 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12760.073436390387
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 4400.0 K
4400, 4400, 1
Adaptive temp step = 100
4400
Start running job (temp, id) 4400 1000 ...
Using closest available scale or default: 1.0450000000000008
==============================
Iteration 1
Current scale = 1.0450000000000008
Pressure = 77605.919200
New scale = 1.0550000000000008
==============================
Iteration 2
Current scale = 1.0550000000000008
Pressure = 31703.035900
New scale = 1.0650000000000008
==============================
Iteration 3
Current scale = 1.0650000000000008
Pressure = 21394.066980
New scale = 1.0750000000000008
==============================
Iteration 4
Current scale = 1.0750000000000008
Pressure = 8275.954790
New scale = 1.0850000000000009
==============================
Iteration 5
Current scale = 1.0850000000000009
Pressure = -27090.352570
Step reduced to 0.005
New scale = 1.080000000000001
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/997d71bc-98e2-46c2-bbc9-9eac9591dc1b/TiB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/997d71bc-98e2-46c2-bbc9-9eac9591dc1b/TiB2/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
    3600 |        1 |        0 |        1
    4400 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3690.31 K
Uncertainty = 17744.34 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3690.3093469999999 17728.362184673279
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4400 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 4000.0000000000000 K
4000, 4000, 1
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1000 ...
Using closest available scale or default: 1.080000000000001
==============================
Iteration 1
Current scale = 1.080000000000001
Pressure = -54249.214900
Step reduced to 0.005
New scale = 1.075000000000001
==============================
Iteration 2
Current scale = 1.075000000000001
Pressure = -42246.516980
New scale = 1.0700000000000012
==============================
Iteration 3
Current scale = 1.0700000000000012
Pressure = -28972.025980
New scale = 1.0650000000000013
==============================
Iteration 4
Current scale = 1.0650000000000013
Pressure = -20379.550259
New scale = 1.0600000000000014
==============================
Iteration 5
Current scale = 1.0600000000000014
Pressure = -15438.255190
New scale = 1.0550000000000015
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/997d71bc-98e2-46c2-bbc9-9eac9591dc1b/TiB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/997d71bc-98e2-46c2-bbc9-9eac9591dc1b/TiB2/Dir_lammps/summary.out
Collected 8 folders
Wrote phase_pred.csv
Label counts:
solid = 6
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
    3600 |        1 |        0 |        1
    4000 |        0 |        1 |        1
    4400 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3712.05 K
Uncertainty = 17752.45 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3712.0509952000002 17709.528891706523
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4000 0 1 1
4400 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
3600, 3600, 4
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1100 ...
Using scale from current temperature folder: 1.0450000000000008
==============================
Iteration 1
Current scale = 1.0450000000000008
Pressure = 3297.602590
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0450000000000008
==============================
Iteration 1
Current scale = 1.0450000000000008
Pressure = 7290.611677
New scale = 1.0550000000000008
==============================
Iteration 2
Current scale = 1.0550000000000008
Pressure = -55662.130900
Step reduced to 0.005
New scale = 1.050000000000001
==============================
Iteration 3
Current scale = 1.050000000000001
Pressure = -34674.486700
New scale = 1.045000000000001
==============================
Iteration 4
Current scale = 1.045000000000001
Pressure = -11267.622070
New scale = 1.0400000000000011
==============================
Iteration 5
Current scale = 1.0400000000000011
Pressure = 21989.722790
Step reduced to 0.0025
New scale = 1.042500000000001
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.042500000000001
==============================
Iteration 1
Current scale = 1.042500000000001
Pressure = 14318.725280
New scale = 1.052500000000001
==============================
Iteration 2
Current scale = 1.052500000000001
/data/qhong7/qhong7/sluschi_auto/997d71bc-98e2-46c2-bbc9-9eac9591dc1b/TiB2/Dir_lammps
['Ti', 'B']
elements: ['Ti', '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/997d71bc-98e2-46c2-bbc9-9eac9591dc1b/TiB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/997d71bc-98e2-46c2-bbc9-9eac9591dc1b/TiB2/Dir_lammps/summary.out
Collected 10 folders
Wrote phase_pred.csv
Label counts:
solid = 8
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
    3600 |        3 |        0 |        3
    4000 |        0 |        1 |        1
    4400 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3688.29 K
Uncertainty = 13667.05 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3688.2901883475702 13619.722316584001
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 3 0 3
4000 0 1 1
4400 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
3600, 3600, 4
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.042500000000001
==============================
Iteration 1
Current scale = 1.042500000000001
Pressure = 8867.626730
New scale = 1.052500000000001
==============================
Iteration 2
Current scale = 1.052500000000001
Pressure = -34835.192100
Step reduced to 0.005
New scale = 1.0475000000000012
==============================
Iteration 3
Current scale = 1.0475000000000012
Pressure = -15361.852590
New scale = 1.0425000000000013
==============================
Iteration 4
Current scale = 1.0425000000000013
Pressure = 12046.985042
Step reduced to 0.0025
New scale = 1.0450000000000013
==============================
Iteration 5
Current scale = 1.0450000000000013
Pressure = -9736.224180
Step reduced to 0.00125
New scale = 1.0437500000000013
Now running full trajectory...
Completed!
==============================
4000, 4000, 4
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1100 ...
Using scale from current temperature folder: 1.0550000000000015
==============================
Iteration 1
Current scale = 1.0550000000000015
Pressure = -7130.617075
Step reduced to 0.005
New scale = 1.0500000000000016
==============================
Iteration 2
Current scale = 1.0500000000000016
Pressure = 34241.293920
Step reduced to 0.0025
New scale = 1.0525000000000015
==============================
Iteration 3
Current scale = 1.0525000000000015
Pressure = 3204.046790
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1200 ...
Using scale from current temperature folder: 1.0525000000000015
==============================
Iteration 1
Current scale = 1.0525000000000015
Pressure = -5789.433470
Step reduced to 0.005
New scale = 1.0475000000000017
==============================
Iteration 2
Current scale = 1.0475000000000017
Pressure = 8230.401050
Step reduced to 0.0025
New scale = 1.0500000000000016
==============================
Iteration 3
Current scale = 1.0500000000000016
Pressure = 7478.213869
New scale = 1.0525000000000015
==============================
Iteration 4
Current scale = 1.0525000000000015
Pressure = 10701.244543
New scale = 1.0550000000000015
==============================
Iteration 5
Current scale = 1.0550000000000015
Pressure = -14600.993222
Step reduced to 0.00125
New scale = 1.0537500000000015
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1300 ...
Using scale from current temperature folder: 1.0537500000000015
==============================
Iteration 1
Current scale = 1.0537500000000015
Pressure = 14796.613380
New scale = 1.0637500000000015
==============================
Iteration 2
Current scale = 1.0637500000000015
Pressure = -43473.315500
Step reduced to 0.005
New scale = 1.0587500000000016
==============================
Iteration 3
Current scale = 1.0587500000000016
Pressure = -14193.018190
New scale = 1.0537500000000017
==============================
Iteration 4
Current scale = 1.0537500000000017
Pressure = -2728.830850
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/997d71bc-98e2-46c2-bbc9-9eac9591dc1b/TiB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/997d71bc-98e2-46c2-bbc9-9eac9591dc1b/TiB2/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
    3600 |        4 |        0 |        4
    4000 |        1 |        3 |        4
    4400 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3988.55 K
Uncertainty = 12432.83 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3988.5506708150733 12478.891147126376
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 4 0 4
4000 1 3 4
4400 0 1 1
=== Find next job to run ===
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 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 4
Adaptive temp step = 100
4000
4000, 4000, 4
Adaptive temp step = 100
4000
4400, 4400, 4
Adaptive temp step = 100
4400
Start running job (temp, id) 4400 1100 ...
Using scale from current temperature folder: 1.080000000000001
==============================
Iteration 1
Current scale = 1.080000000000001
Pressure = -20652.348218
Step reduced to 0.005
New scale = 1.075000000000001
==============================
Iteration 2
Current scale = 1.075000000000001
Pressure = -2988.214440
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1200 ...
Using scale from current temperature folder: 1.075000000000001
==============================
Iteration 1
Current scale = 1.075000000000001
Pressure = -43660.407530
Step reduced to 0.005
New scale = 1.0700000000000012
==============================
Iteration 2
Current scale = 1.0700000000000012
Pressure = 2545.198520
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1300 ...
Using scale from current temperature folder: 1.0700000000000012
==============================
Iteration 1
Current scale = 1.0700000000000012
Pressure = 2688.295250
Converged!
Now running full trajectory...
Completed!
==============================
4000, 4000, 4
Adaptive temp step = 100
4000
4400, 4400, 4
Adaptive temp step = 100
4400
Wrote /data/qhong7/qhong7/sluschi_auto/997d71bc-98e2-46c2-bbc9-9eac9591dc1b/TiB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/997d71bc-98e2-46c2-bbc9-9eac9591dc1b/TiB2/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
    3600 |        4 |        0 |        4
    4000 |        1 |        3 |        4
    4400 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3916.63 K
Uncertainty = 117.05 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3916.3364402701895 116.96541867556621
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 4 0 4
4000 1 3 4
4400 0 4 4
 current fit
           1   3916.3364402701895        116.96541867556621     
 possibilities:
 current fit
           0   3916.3364402701895        116.96541867556621     
 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  -8.003895         0.128414          996.528400   8.788144             -4151.168045   0.00000049    up          1.410e-08           P6/mmm (191)
1500/1  -7.932321         0.191781          1488.274420  8.904654             -1338.320753   -0.00000006   down        1.470e-08           P6/mmm (191)
2000/1  -7.860216         0.259265          2011.970440  9.038752             -2401.703728   0.00000004    up          2.130e-08           P6/mmm (191)
2800/1  -7.736505         0.362754          2815.077870  9.227721             6585.145593    -0.00000214   down        7.630e-09           P1 (1)      
3600/1  -7.553112         0.459493          3565.799590  9.552836             7658.128363    -0.00001142   down        5.820e-08           P1 (1)      
3600/2  -7.554806         0.466848          3622.873660  9.592939             -1190.829434   -0.00001713   down        7.080e-08           P1 (1)      
3600/3  -7.536007         0.460284          3571.938650  9.673764             -11161.157026  -0.00001587   down        1.120e-08           P1 (1)      
3600/4  -7.541217         0.464089          3601.463875  9.553634             13773.904540   -0.00000450   down        5.590e-08           P1 (1)      
4000/1  -6.762562         0.503808          3909.692720  10.860854            57911.606300   0.00006287    up          8.530e-05           P1 (1)      
4000/2  -6.809538         0.497107          3857.691045  10.887556            40105.064700   0.00005338    up          5.450e-05           P1 (1)      
4000/3  -7.487860         0.524212          4068.035980  9.807184             -13922.470688  -0.00002150   down        8.360e-08           P1 (1)      
4000/4  -6.788749         0.500172          3881.480390  10.845209            52938.863600   0.00005012    up          1.150e-04           P1 (1)      
4400/1  -6.606132         0.561010          4353.597500  11.732200            17749.684955   0.00001497    up          1.720e-04           P1 (1)      
4400/2  -6.606983         0.554786          4305.295455  11.676237            24311.447355   0.00001385    up          1.320e-04           P1 (1)      
4400/3  -6.627791         0.565428          4387.884110  11.662550            18534.972140   0.00001191    up          1.880e-04           P1 (1)      
4400/4  -6.622327         0.562690          4366.638175  11.599701            23863.776925   0.00001754    up          2.280e-04           P1 (1)      
500/1   -8.072979         0.064301          498.993475   8.657852             790.064458     0.00000005    up          3.200e-09           P6/mmm (191)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/997d71bc-98e2-46c2-bbc9-9eac9591dc1b/TiB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/997d71bc-98e2-46c2-bbc9-9eac9591dc1b/TiB2/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
    3600 |        4 |        0 |        4
    4000 |        1 |        3 |        4
    4400 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3916.39 K
Uncertainty = 116.39 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/997d71bc-98e2-46c2-bbc9-9eac9591dc1b/TiB2/Dir_lammps/cost_table.out
Collected 79 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 17
Total log files (incl. subruns)  = 79
Total wall time                 = 56:55:49
Total seconds                  = 204949
Total GPU hours                = 56.93
====================================

=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 3916.387600990806
STD_LMP = 116.39306512909384
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -7.52916623
  PBE_energy_eV_per_atom = -7.55378444
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -6.72738971
  PBE_energy_eV_per_atom = -6.80514066
DH_LMP_raw_PBE = 0.80177652 eV/atom
DH_LMP_PBE = 0.72292571 eV/atom
DH_PBE = 0.66979296 eV/atom
Cp_solid_PBE = 1.65584594e-04 eV/atom/K
Cp_liquid_PBE = 3.27232960e-04 eV/atom/K
Cp_avg_PBE = 2.46408777e-04 eV/atom/K
DeltaT_PBE = 320.00 K
DH_raw_PBE = 0.74864377 eV/atom
MT_PBE = 3628.54551124 K
Submitted POSCAR 
Ti1 B2
1.0
   3.0259269600000001   -0.0000000000000000    0.0000000000000000
  -1.5129634800000000    2.6205304300000001   -0.0000000000000000
  -0.0000000000000000   -0.0000000000000000    3.2287677100000001
Ti B
1 2
direct
  -0.0000000000000000   -0.0000000000000000    0.0000000000000000 Ti
   0.3333330000000000    0.6666670000000000    0.5000000000000000 B
   0.6666670000000000    0.3333330000000000    0.5000000000000000 B

Returned Output Files

No output files have been received yet.