Melting Temperature Fit
Download MPFit Figure
=======================================================================================================
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)
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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/f4b98e89-84b7-4f85-b2cd-35ff198eea2d/TiB2/Dir_lammps
['Ti', 'B']
elements: ['Ti', 'B']
counts: [54, 108]
solid atom IDs: 1:162
liquid atom IDs: 163:324
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 = 23.996080
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 = 28318.137300
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -39255.104600
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -6920.685629
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 28318.112500
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = 10896.865430
New scale = 1.0050000000000001
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 = 26074.856500
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -38284.919400
Step reduced to 0.005
New scale = 1.0100000000000002
==============================
Iteration 3
Current scale = 1.0100000000000002
Pressure = -7093.975700
New scale = 1.0050000000000003
==============================
Iteration 4
Current scale = 1.0050000000000003
Pressure = 26046.646100
Step reduced to 0.0025
New scale = 1.0075000000000003
==============================
Iteration 5
Current scale = 1.0075000000000003
Pressure = 8565.754630
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 = 130959.877000
New scale = 1.0200000000000002
==============================
Iteration 2
Current scale = 1.0200000000000002
Pressure = 62492.118000
New scale = 1.0300000000000002
==============================
Iteration 3
Current scale = 1.0300000000000002
Pressure = 5456.916952
New scale = 1.0400000000000003
==============================
Iteration 4
Current scale = 1.0400000000000003
Pressure = -29821.366130
Step reduced to 0.005
New scale = 1.0350000000000004
==============================
Iteration 5
Current scale = 1.0350000000000004
Pressure = -26682.753950
New scale = 1.0300000000000005
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/f4b98e89-84b7-4f85-b2cd-35ff198eea2d/TiB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f4b98e89-84b7-4f85-b2cd-35ff198eea2d/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 = 6620.38 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6615.4614772666919
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: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = 85575.296000
New scale = 1.0400000000000005
==============================
Iteration 2
Current scale = 1.0400000000000005
Pressure = 42076.817060
New scale = 1.0500000000000005
==============================
Iteration 3
Current scale = 1.0500000000000005
Pressure = 6697.638770
New scale = 1.0600000000000005
==============================
Iteration 4
Current scale = 1.0600000000000005
Pressure = -24412.039400
Step reduced to 0.005
New scale = 1.0550000000000006
==============================
Iteration 5
Current scale = 1.0550000000000006
Pressure = -21534.435860
New scale = 1.0500000000000007
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/f4b98e89-84b7-4f85-b2cd-35ff198eea2d/TiB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f4b98e89-84b7-4f85-b2cd-35ff198eea2d/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 = 9721.49 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9753.6435415608903
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: 1.0500000000000007
==============================
Iteration 1
Current scale = 1.0500000000000007
Pressure = 40204.822400
New scale = 1.0600000000000007
==============================
Iteration 2
Current scale = 1.0600000000000007
Pressure = 13087.497860
New scale = 1.0700000000000007
==============================
Iteration 3
Current scale = 1.0700000000000007
Pressure = -23522.017720
Step reduced to 0.005
New scale = 1.0650000000000008
==============================
Iteration 4
Current scale = 1.0650000000000008
Pressure = -16436.928547
New scale = 1.060000000000001
==============================
Iteration 5
Current scale = 1.060000000000001
Pressure = 9548.108509
Step reduced to 0.0025
New scale = 1.0625000000000009
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/f4b98e89-84b7-4f85-b2cd-35ff198eea2d/TiB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f4b98e89-84b7-4f85-b2cd-35ff198eea2d/TiB2/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 = 14281.22 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14262.620411022042
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: 1.0500000000000007
==============================
Iteration 1
Current scale = 1.0500000000000007
Pressure = 22828.982400
New scale = 1.0600000000000007
==============================
Iteration 2
Current scale = 1.0600000000000007
Pressure = -13699.494275
Step reduced to 0.005
New scale = 1.0550000000000008
==============================
Iteration 3
Current scale = 1.0550000000000008
Pressure = 1895.547710
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/f4b98e89-84b7-4f85-b2cd-35ff198eea2d/TiB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f4b98e89-84b7-4f85-b2cd-35ff198eea2d/TiB2/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 = 14414.83 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2889.2136659999996 14399.866741507398
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: 1.0500000000000007
==============================
Iteration 1
Current scale = 1.0500000000000007
Pressure = -1687.770050
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0500000000000007
==============================
Iteration 1
Current scale = 1.0500000000000007
Pressure = 3696.106039
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0500000000000007
==============================
Iteration 1
Current scale = 1.0500000000000007
Pressure = 498.990830
Converged!
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: 1.0550000000000008
==============================
Iteration 1
Current scale = 1.0550000000000008
Pressure = -5238.685380
Step reduced to 0.005
New scale = 1.050000000000001
==============================
Iteration 2
Current scale = 1.050000000000001
Pressure = 19561.435430
Step reduced to 0.0025
New scale = 1.0525000000000009
==============================
Iteration 3
Current scale = 1.0525000000000009
Pressure = 7638.191970
New scale = 1.0550000000000008
==============================
Iteration 4
Current scale = 1.0550000000000008
Pressure = -44.788710
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0550000000000008
==============================
Iteration 1
Current scale = 1.0550000000000008
Pressure = -4838.616170
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0550000000000008
==============================
Iteration 1
Current scale = 1.0550000000000008
Pressure = 6756.069070
New scale = 1.0650000000000008
==============================
Iteration 2
Current scale = 1.0650000000000008
Pressure = -23318.759380
Step reduced to 0.005
New scale = 1.060000000000001
==============================
Iteration 3
Current scale = 1.060000000000001
Pressure = -8612.752773
New scale = 1.055000000000001
==============================
Iteration 4
Current scale = 1.055000000000001
Pressure = 9815.969360
Step reduced to 0.0025
New scale = 1.057500000000001
==============================
Iteration 5
Current scale = 1.057500000000001
Pressure = -627.554250
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/f4b98e89-84b7-4f85-b2cd-35ff198eea2d/TiB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f4b98e89-84b7-4f85-b2cd-35ff198eea2d/TiB2/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 7
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 | 3 | 1 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2873.29 K
Uncertainty = 310.28 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2874.8778710610868 312.31334723074201
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 3 1 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: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = 63670.841900
New scale = 1.0400000000000005
==============================
Iteration 2
Current scale = 1.0400000000000005
Pressure = 3265.209876
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/f4b98e89-84b7-4f85-b2cd-35ff198eea2d/TiB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f4b98e89-84b7-4f85-b2cd-35ff198eea2d/TiB2/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 8
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
2400 | 1 | 0 | 1
2800 | 3 | 1 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2872.67 K
Uncertainty = 182.73 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2873.2236607520776 184.82778184667657
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 1 0 1
2800 3 1 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: 1.0400000000000005
==============================
Iteration 1
Current scale = 1.0400000000000005
Pressure = 14914.138930
New scale = 1.0500000000000005
==============================
Iteration 2
Current scale = 1.0500000000000005
Pressure = -25223.933310
Step reduced to 0.005
New scale = 1.0450000000000006
==============================
Iteration 3
Current scale = 1.0450000000000006
Pressure = -11380.332490
New scale = 1.0400000000000007
==============================
Iteration 4
Current scale = 1.0400000000000007
Pressure = 15889.253910
Step reduced to 0.0025
New scale = 1.0425000000000006
==============================
Iteration 5
Current scale = 1.0425000000000006
Pressure = 1623.667570
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0425000000000006
==============================
Iteration 1
Current scale = 1.0425000000000006
Pressure = 8000.373250
New scale = 1.0525000000000007
==============================
Iteration 2
Current scale = 1.0525000000000007
Pressure = -31914.900300
Step reduced to 0.005
New scale = 1.0475000000000008
==============================
Iteration 3
Current scale = 1.0475000000000008
Pressure = -19315.905820
New scale = 1.0425000000000009
==============================
Iteration 4
Current scale = 1.0425000000000009
Pressure = 4290.956908
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0425000000000009
==============================
Iteration 1
Current scale = 1.0425000000000009
Pressure = 5484.115478
New scale = 1.0525000000000009
==============================
Iteration 2
Current scale = 1.0525000000000009
Pressure = -33665.796900
Step reduced to 0.005
New scale = 1.047500000000001
==============================
Iteration 3
Current scale = 1.047500000000001
Pressure = -8072.392817
New scale = 1.042500000000001
==============================
Iteration 4
Current scale = 1.042500000000001
Pressure = 9038.161440
Step reduced to 0.0025
New scale = 1.045000000000001
==============================
Iteration 5
Current scale = 1.045000000000001
Pressure = -4391.977200
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/f4b98e89-84b7-4f85-b2cd-35ff198eea2d/TiB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f4b98e89-84b7-4f85-b2cd-35ff198eea2d/TiB2/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
2400 | 4 | 0 | 4
2800 | 3 | 1 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2879.65 K
Uncertainty = 115.55 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2879.1869768859756 115.74592322598845
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 3 1 4
3200 0 4 4
3600 0 1 1
current fit
1 2879.1869768859756 115.74592322598845
possibilities:
current fit
0 2879.1869768859756 115.74592322598845
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 -8.005393 0.129786 1007.173518 8.786016 -3339.647195 0.00000031 up 8.000e-09 P6/mmm (191)
1500/1 -7.933812 0.193171 1499.065035 8.897760 -262.339720 0.00000053 up 1.060e-08 P1 (1)
2000/1 -7.670826 0.260619 2022.479365 9.176788 14140.059485 -0.00001066 down 5.860e-07 P1 (1)
2400/1 -7.570352 0.313159 2430.206265 9.442390 1870.195248 -0.00001583 down 4.110e-07 P1 (1)
2400/2 -7.498387 0.313349 2431.675860 9.644744 -11382.105021 -0.00001909 down 8.280e-07 P1 (1)
2400/3 -7.559834 0.314135 2437.781325 9.462082 -3303.927866 -0.00002068 down 2.350e-06 P1 (1)
2400/4 -7.562228 0.307601 2387.070430 9.372324 17742.894075 -0.00001227 down 5.380e-07 P1 (1)
2800/1 -7.426871 0.365365 2835.335980 9.871095 -20326.334366 -0.00002591 down 1.190e-06 P1 (1)
2800/2 -7.419686 0.361268 2803.543250 9.838830 -9761.086655 -0.00002036 down 5.410e-06 P1 (1)
2800/3 -7.508856 0.370735 2877.010870 9.677277 -16307.093895 -0.00002730 down 1.790e-06 P1 (1)
2800/4 -7.529673 0.362883 2816.076135 9.635490 -20007.264530 -0.00002924 down 6.100e-07 P1 (1)
3200/1 -7.186905 0.408727 3171.838820 10.305469 -7268.021693 0.00000111 up 3.100e-05 P1 (1)
3200/2 -7.296776 0.413905 3212.025295 10.208378 -20465.048165 -0.00001843 down 1.480e-05 P1 (1)
3200/3 -7.229621 0.417625 3240.893805 10.196931 -4206.702165 -0.00000195 down 1.840e-05 P1 (1)
3200/4 -7.311110 0.412754 3203.092470 10.113113 -16756.073145 -0.00001923 down 1.800e-05 P1 (1)
3600/1 -6.834732 0.451415 3503.109250 10.897504 29957.927800 0.00003646 up 6.880e-05 P1 (1)
500/1 -8.073816 0.065129 505.417525 8.657053 635.423989 -0.00000016 down 5.440e-10 P6/mmm (191)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/f4b98e89-84b7-4f85-b2cd-35ff198eea2d/TiB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f4b98e89-84b7-4f85-b2cd-35ff198eea2d/TiB2/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
2400 | 4 | 0 | 4
2800 | 3 | 1 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2879.38 K
Uncertainty = 115.85 K
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Wrote /data/qhong7/qhong7/sluschi_auto/f4b98e89-84b7-4f85-b2cd-35ff198eea2d/TiB2/Dir_lammps/cost_table.out
Collected 75 log files
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Computational cost summary:
Number of trajectories (temp/id) = 17
Total log files (incl. subruns) = 75
Total wall time = 27:30:23
Total seconds = 99023
Total GPU hours = 27.51
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=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 2879.377002896785
STD_LMP = 115.84507972026734
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -7.54064497
PBE_energy_eV_per_atom = -7.54080254
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -7.30026105
PBE_energy_eV_per_atom = -7.31891632
DH_LMP_raw_PBE = 0.24038392 eV/atom
DH_LMP_PBE = 0.01856762 eV/atom
DH_PBE = 0.00006991 eV/atom
Cp_solid_PBE = 2.69568427e-04 eV/atom/K
Cp_liquid_PBE = 8.15013889e-04 eV/atom/K
Cp_avg_PBE = 4.04352640e-04 eV/atom/K
DeltaT_PBE = 548.57 K
DH_raw_PBE = 0.22188621 eV/atom
MT_PBE = 10.84091607 K
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
No output files have been received yet.