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:
-9.2829169500000006 0.0000000000000000 6.6104225799999998
4.6414569599999993 -8.0392422299999993 6.6104225799999998
4.6414599900000013 8.0392422299999993 6.6104225799999998
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.396 11.396 11.396 89.730 89.730 89.730
In UNIT-cell, number of atoms: 1 2 total: 3
Inverse Matrix is:
-7.1816506627980406E-002 3.5908253313990203E-002 3.5908253313990203E-002
1.3533863577675297E-008 -6.2194923364189247E-002 6.2194909830325669E-002
5.0425419751808566E-002 5.0425419751808566E-002 5.0425419751808566E-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/1df72f13-9b89-4a33-9e8f-6162de403e76/TaB2/Dir_lammps
['Ta', 'B']
elements: ['Ta', '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 = -2907.173190
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 = 28820.411100
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -46110.131800
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -9466.757320
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 28820.216600
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = 8820.354560
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 = 33323.272300
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -39327.461700
Step reduced to 0.005
New scale = 1.0100000000000002
==============================
Iteration 3
Current scale = 1.0100000000000002
Pressure = -5092.069545
New scale = 1.0050000000000003
==============================
Iteration 4
Current scale = 1.0050000000000003
Pressure = 33060.306600
Step reduced to 0.0025
New scale = 1.0075000000000003
==============================
Iteration 5
Current scale = 1.0075000000000003
Pressure = 15217.709220
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 = 135971.090000
New scale = 1.0200000000000002
==============================
Iteration 2
Current scale = 1.0200000000000002
Pressure = 63898.501600
New scale = 1.0300000000000002
==============================
Iteration 3
Current scale = 1.0300000000000002
Pressure = -1920.325900
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/1df72f13-9b89-4a33-9e8f-6162de403e76/TaB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/1df72f13-9b89-4a33-9e8f-6162de403e76/TaB2/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 = 6618.17 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6614.9943178034027
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: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 69792.353400
New scale = 1.0400000000000003
==============================
Iteration 2
Current scale = 1.0400000000000003
Pressure = 23487.022500
New scale = 1.0500000000000003
==============================
Iteration 3
Current scale = 1.0500000000000003
Pressure = -19629.865519
Step reduced to 0.005
New scale = 1.0450000000000004
==============================
Iteration 4
Current scale = 1.0450000000000004
Pressure = 1679.638580
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/1df72f13-9b89-4a33-9e8f-6162de403e76/TaB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/1df72f13-9b89-4a33-9e8f-6162de403e76/TaB2/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 = 9746.61 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9737.7182588046126
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: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = 49711.314000
New scale = 1.0550000000000004
==============================
Iteration 2
Current scale = 1.0550000000000004
Pressure = 8400.331700
New scale = 1.0650000000000004
==============================
Iteration 3
Current scale = 1.0650000000000004
Pressure = -30032.344900
Step reduced to 0.005
New scale = 1.0600000000000005
==============================
Iteration 4
Current scale = 1.0600000000000005
Pressure = -15984.751960
New scale = 1.0550000000000006
==============================
Iteration 5
Current scale = 1.0550000000000006
Pressure = 3145.798937
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/1df72f13-9b89-4a33-9e8f-6162de403e76/TaB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/1df72f13-9b89-4a33-9e8f-6162de403e76/TaB2/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 = 14259.60 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14309.865648783563
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: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = 27935.683610
New scale = 1.0550000000000004
==============================
Iteration 2
Current scale = 1.0550000000000004
Pressure = -13872.312128
Step reduced to 0.005
New scale = 1.0500000000000005
==============================
Iteration 3
Current scale = 1.0500000000000005
Pressure = 10165.084580
Step reduced to 0.0025
New scale = 1.0525000000000004
==============================
Iteration 4
Current scale = 1.0525000000000004
Pressure = -8298.407450
Step reduced to 0.00125
New scale = 1.0512500000000005
==============================
Iteration 5
Current scale = 1.0512500000000005
Pressure = -2455.366020
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/1df72f13-9b89-4a33-9e8f-6162de403e76/TaB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/1df72f13-9b89-4a33-9e8f-6162de403e76/TaB2/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 = 14395.03 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2889.2136659999996 14381.292961110841
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: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = -755.347791
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = 1410.209313
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = -48.178880
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: 1.0512500000000005
==============================
Iteration 1
Current scale = 1.0512500000000005
Pressure = -11386.630834
Step reduced to 0.005
New scale = 1.0462500000000006
==============================
Iteration 2
Current scale = 1.0462500000000006
Pressure = 18137.689800
Step reduced to 0.0025
New scale = 1.0487500000000005
==============================
Iteration 3
Current scale = 1.0487500000000005
Pressure = 12355.232400
New scale = 1.0512500000000005
==============================
Iteration 4
Current scale = 1.0512500000000005
Pressure = -6225.150180
Step reduced to 0.00125
New scale = 1.0500000000000005
==============================
Iteration 5
Current scale = 1.0500000000000005
Pressure = -1568.710730
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0500000000000005
==============================
Iteration 1
Current scale = 1.0500000000000005
Pressure = 123.628410
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0500000000000005
==============================
Iteration 1
Current scale = 1.0500000000000005
Pressure = 10472.189490
New scale = 1.0600000000000005
==============================
Iteration 2
Current scale = 1.0600000000000005
Pressure = -32272.475390
Step reduced to 0.005
New scale = 1.0550000000000006
==============================
Iteration 3
Current scale = 1.0550000000000006
Pressure = -16844.297380
New scale = 1.0500000000000007
==============================
Iteration 4
Current scale = 1.0500000000000007
Pressure = 15684.018300
Step reduced to 0.0025
New scale = 1.0525000000000007
==============================
Iteration 5
Current scale = 1.0525000000000007
Pressure = -759.236192
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/1df72f13-9b89-4a33-9e8f-6162de403e76/TaB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/1df72f13-9b89-4a33-9e8f-6162de403e76/TaB2/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 = 2700.03 K
Uncertainty = 439.31 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2702.6145170648474 443.29215778620051
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: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 48543.263250
New scale = 1.0400000000000003
==============================
Iteration 2
Current scale = 1.0400000000000003
Pressure = -10437.313278
Step reduced to 0.005
New scale = 1.0350000000000004
==============================
Iteration 3
Current scale = 1.0350000000000004
Pressure = 20689.301260
Step reduced to 0.0025
New scale = 1.0375000000000003
==============================
Iteration 4
Current scale = 1.0375000000000003
Pressure = 5451.769394
New scale = 1.0400000000000003
==============================
Iteration 5
Current scale = 1.0400000000000003
Pressure = -8967.781450
Step reduced to 0.00125
New scale = 1.0387500000000003
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/1df72f13-9b89-4a33-9e8f-6162de403e76/TaB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/1df72f13-9b89-4a33-9e8f-6162de403e76/TaB2/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 = 2744.82 K
Uncertainty = 247.60 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2744.9833564014380 245.86002057423224
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: 1.0387500000000003
==============================
Iteration 1
Current scale = 1.0387500000000003
Pressure = 7692.384710
New scale = 1.0487500000000003
==============================
Iteration 2
Current scale = 1.0487500000000003
Pressure = -41569.283170
Step reduced to 0.005
New scale = 1.0437500000000004
==============================
Iteration 3
Current scale = 1.0437500000000004
Pressure = -29872.905710
New scale = 1.0387500000000005
==============================
Iteration 4
Current scale = 1.0387500000000005
Pressure = 9026.897470
Step reduced to 0.0025
New scale = 1.0412500000000005
==============================
Iteration 5
Current scale = 1.0412500000000005
Pressure = -15527.048410
Step reduced to 0.00125
New scale = 1.0400000000000005
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0400000000000005
==============================
Iteration 1
Current scale = 1.0400000000000005
Pressure = 4052.875140
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0400000000000005
==============================
Iteration 1
Current scale = 1.0400000000000005
Pressure = 3697.938170
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/1df72f13-9b89-4a33-9e8f-6162de403e76/TaB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/1df72f13-9b89-4a33-9e8f-6162de403e76/TaB2/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 = 2799.05 K
Uncertainty = 114.37 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2798.9742911481208 113.34827834547266
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 2798.9742911481208 113.34827834547266
possibilities:
current fit
0 2798.9742911481208 113.34827834547266
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 -8.926026 0.130782 1014.906459 9.556807 -3660.661839 0.00000004 up 4.360e-09 P6/mmm (191)
1500/1 -8.839358 0.194149 1506.654020 9.713812 538.858386 -0.00000058 down 3.130e-08 P1 (1)
2000/1 -8.660785 0.261403 2028.565235 10.143715 -3207.303755 -0.00000682 down 8.330e-09 P1 (1)
2400/1 -8.572575 0.311490 2417.254215 10.226342 7930.868037 -0.00001160 down 1.230e-06 P1 (1)
2400/2 -8.509978 0.307457 2385.952290 10.405381 435.863818 -0.00000846 down 7.610e-07 P1 (1)
2400/3 -8.506760 0.309231 2399.724505 10.388174 8074.251083 -0.00000842 down 1.940e-06 P1 (1)
2400/4 -8.509900 0.307556 2386.723450 10.412035 2496.048548 -0.00001155 down 7.020e-07 P1 (1)
2800/1 -8.421127 0.363694 2822.373220 10.671977 -10617.573165 -0.00001209 down 1.870e-06 P1 (1)
2800/2 -8.377240 0.360085 2794.360155 10.673824 12658.113783 -0.00000221 down 2.810e-06 P1 (1)
2800/3 -8.399149 0.362950 2816.599175 10.738337 -10524.093309 -0.00001161 down 5.190e-06 P1 (1)
2800/4 -8.353690 0.362195 2810.734830 10.801123 -9890.918423 -0.00000665 down 6.210e-06 P1 (1)
3200/1 -8.175914 0.411650 3194.519140 11.142103 4727.174637 0.00001214 up 1.100e-05 P1 (1)
3200/2 -8.246431 0.413878 3211.811640 11.034711 -2733.728903 0.00000271 up 1.210e-05 P1 (1)
3200/3 -8.183808 0.409672 3179.175170 11.196046 -5741.475708 0.00000729 up 1.040e-05 P1 (1)
3200/4 -8.180905 0.410861 3188.396510 11.178291 -109.193561 0.00000546 up 1.450e-05 P1 (1)
3600/1 -7.934354 0.460838 3576.235415 11.714368 17617.444651 0.00003092 up 6.540e-05 P1 (1)
500/1 -8.992202 0.064897 503.619357 9.407271 2417.166906 -0.00000001 down 4.170e-09 P6/mmm (191)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/1df72f13-9b89-4a33-9e8f-6162de403e76/TaB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/1df72f13-9b89-4a33-9e8f-6162de403e76/TaB2/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 = 2799.06 K
Uncertainty = 114.40 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/1df72f13-9b89-4a33-9e8f-6162de403e76/TaB2/Dir_lammps/cost_table.out
Collected 71 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 17
Total log files (incl. subruns) = 71
Total wall time = 24:17:09
Total seconds = 87429
Total GPU hours = 24.29
====================================
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 2799.0607041890903
STD_LMP = 114.40462139956286
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -8.48342382
PBE_energy_eV_per_atom = -8.48464902
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -8.24884491
PBE_energy_eV_per_atom = -8.26540251
DH_LMP_raw_PBE = 0.23457891 eV/atom
DH_LMP_PBE = 0.02249828 eV/atom
DH_PBE = 0.00716589 eV/atom
Cp_solid_PBE = 2.65100781e-04 eV/atom/K
Cp_liquid_PBE = 5.77780478e-04 eV/atom/K
Cp_avg_PBE = 3.97651171e-04 eV/atom/K
DeltaT_PBE = 533.33 K
DH_raw_PBE = 0.21924651 eV/atom
MT_PBE = 891.52357727 K
Ta1 B2 1.0 3.0943056499999999 0.0000000000000000 -0.0000000000000000 -1.5471523199999999 2.6797474100000001 -0.0000000000000000 -0.0000000000000000 0.0000000000000000 3.3052112899999999 Ta B 1 2 direct -0.0000000000000000 -0.0000000000000000 0.0000000000000000 Ta 0.6666670000000000 0.3333330000000000 0.5000000000000000 B 0.3333330000000000 0.6666670000000000 0.5000000000000000 B
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