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)
=======================================================================================================
Generating solid with radius = 11
*** Generate a supercell from the current unitcell ***
The supercell is:
0.0000000000000000 0.0000000000000000 -10.657164180000001
-7.9188089700000006 8.2294698799999999 0.0000000000000000
7.9188180300000006 8.2294699300000005 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.657 11.421 11.421 87.796 90.000 90.000
In UNIT-cell, number of atoms: 1 2 total: 3
Inverse Matrix is:
0.0000000000000000 -6.3140772480489937E-002 6.3140772096863931E-002
0.0000000000000000 6.0757289570244725E-002 6.0757220057213679E-002
-9.3833592418203687E-002 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 45 90 total: 135
POSCAR_STRCT atoms = 135
Accepted radius = 11 with 135 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/6677c4f2-5fa1-4618-ad63-7f997ff79d60/ZrB2/Dir_lammps
['Zr', 'B']
elements: ['Zr', 'B']
counts: [45, 90]
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 = -651.010932
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 = 19395.652000
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -47611.018100
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -14978.750800
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 19395.652000
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = 2335.943145
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0025000000000002
==============================
Iteration 1
Current scale = 1.0025000000000002
Pressure = 28700.546500
New scale = 1.0125000000000002
==============================
Iteration 2
Current scale = 1.0125000000000002
Pressure = -36724.532100
Step reduced to 0.005
New scale = 1.0075000000000003
==============================
Iteration 3
Current scale = 1.0075000000000003
Pressure = -4908.726770
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0075000000000003
==============================
Iteration 1
Current scale = 1.0075000000000003
Pressure = 17799.983300
New scale = 1.0175000000000003
==============================
Iteration 2
Current scale = 1.0175000000000003
Pressure = -43625.688400
Step reduced to 0.005
New scale = 1.0125000000000004
==============================
Iteration 3
Current scale = 1.0125000000000004
Pressure = -13113.679310
New scale = 1.0075000000000005
==============================
Iteration 4
Current scale = 1.0075000000000005
Pressure = 17799.983400
Step reduced to 0.0025
New scale = 1.0100000000000005
==============================
Iteration 5
Current scale = 1.0100000000000005
Pressure = 1942.642723
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/6677c4f2-5fa1-4618-ad63-7f997ff79d60/ZrB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/6677c4f2-5fa1-4618-ad63-7f997ff79d60/ZrB2/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 = 6615.72 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6641.5154256109008
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: 1.0100000000000005
==============================
Iteration 1
Current scale = 1.0100000000000005
Pressure = 76441.307500
New scale = 1.0200000000000005
==============================
Iteration 2
Current scale = 1.0200000000000005
Pressure = 10357.768340
New scale = 1.0300000000000005
==============================
Iteration 3
Current scale = 1.0300000000000005
Pressure = -37862.804400
Step reduced to 0.005
New scale = 1.0250000000000006
==============================
Iteration 4
Current scale = 1.0250000000000006
Pressure = -26498.005600
New scale = 1.0200000000000007
==============================
Iteration 5
Current scale = 1.0200000000000007
Pressure = 11899.644520
Step reduced to 0.0025
New scale = 1.0225000000000006
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/6677c4f2-5fa1-4618-ad63-7f997ff79d60/ZrB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/6677c4f2-5fa1-4618-ad63-7f997ff79d60/ZrB2/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 = 9738.65 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9729.1441746171513
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: 1.0225000000000006
==============================
Iteration 1
Current scale = 1.0225000000000006
Pressure = 76263.796500
New scale = 1.0325000000000006
==============================
Iteration 2
Current scale = 1.0325000000000006
Pressure = 31859.252310
New scale = 1.0425000000000006
==============================
Iteration 3
Current scale = 1.0425000000000006
Pressure = 27832.679400
New scale = 1.0525000000000007
==============================
Iteration 4
Current scale = 1.0525000000000007
Pressure = 8225.377850
New scale = 1.0625000000000007
==============================
Iteration 5
Current scale = 1.0625000000000007
Pressure = -25966.346930
Step reduced to 0.005
New scale = 1.0575000000000008
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/6677c4f2-5fa1-4618-ad63-7f997ff79d60/ZrB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/6677c4f2-5fa1-4618-ad63-7f997ff79d60/ZrB2/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 = 14276.24 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14277.282407009998
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: 1.0225000000000006
==============================
Iteration 1
Current scale = 1.0225000000000006
Pressure = 63984.230200
New scale = 1.0325000000000006
==============================
Iteration 2
Current scale = 1.0325000000000006
Pressure = 34488.850876
New scale = 1.0425000000000006
==============================
Iteration 3
Current scale = 1.0425000000000006
Pressure = 1209.861190
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/6677c4f2-5fa1-4618-ad63-7f997ff79d60/ZrB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/6677c4f2-5fa1-4618-ad63-7f997ff79d60/ZrB2/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 = 14371.41 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2889.2136659999996 14392.069236793719
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: 1.0225000000000006
==============================
Iteration 1
Current scale = 1.0225000000000006
Pressure = -3715.397907
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0225000000000006
==============================
Iteration 1
Current scale = 1.0225000000000006
Pressure = -5315.865234
Step reduced to 0.005
New scale = 1.0175000000000007
==============================
Iteration 2
Current scale = 1.0175000000000007
Pressure = 20443.892200
Step reduced to 0.0025
New scale = 1.0200000000000007
==============================
Iteration 3
Current scale = 1.0200000000000007
Pressure = 14869.964370
New scale = 1.0225000000000006
==============================
Iteration 4
Current scale = 1.0225000000000006
Pressure = -10030.450513
Step reduced to 0.00125
New scale = 1.0212500000000007
==============================
Iteration 5
Current scale = 1.0212500000000007
Pressure = -656.530748
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0212500000000007
==============================
Iteration 1
Current scale = 1.0212500000000007
Pressure = -3343.124442
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: 1.0425000000000006
==============================
Iteration 1
Current scale = 1.0425000000000006
Pressure = -6664.835870
Step reduced to 0.005
New scale = 1.0375000000000008
==============================
Iteration 2
Current scale = 1.0375000000000008
Pressure = 2289.923650
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0375000000000008
==============================
Iteration 1
Current scale = 1.0375000000000008
Pressure = 12343.687454
New scale = 1.0475000000000008
==============================
Iteration 2
Current scale = 1.0475000000000008
Pressure = -21523.010130
Step reduced to 0.005
New scale = 1.0425000000000009
==============================
Iteration 3
Current scale = 1.0425000000000009
Pressure = 2652.149690
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0425000000000009
==============================
Iteration 1
Current scale = 1.0425000000000009
Pressure = -28648.761300
Step reduced to 0.005
New scale = 1.037500000000001
==============================
Iteration 2
Current scale = 1.037500000000001
Pressure = -8296.962583
New scale = 1.032500000000001
==============================
Iteration 3
Current scale = 1.032500000000001
Pressure = 14468.472177
Step reduced to 0.0025
New scale = 1.035000000000001
==============================
Iteration 4
Current scale = 1.035000000000001
Pressure = 4040.614667
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/6677c4f2-5fa1-4618-ad63-7f997ff79d60/ZrB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/6677c4f2-5fa1-4618-ad63-7f997ff79d60/ZrB2/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 11
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 | 4 | 0 | 4
3200 | 3 | 1 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3223.11 K
Uncertainty = 10183.20 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3223.1057445038650 10188.024962548936
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 3 1 4
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
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1100 ...
Using scale from current temperature folder: 1.0575000000000008
==============================
Iteration 1
Current scale = 1.0575000000000008
Pressure = -10530.663290
Step reduced to 0.005
New scale = 1.0525000000000009
==============================
Iteration 2
Current scale = 1.0525000000000009
Pressure = -18055.079370
New scale = 1.047500000000001
==============================
Iteration 3
Current scale = 1.047500000000001
Pressure = 18380.049500
Step reduced to 0.0025
New scale = 1.050000000000001
==============================
Iteration 4
Current scale = 1.050000000000001
Pressure = 2473.307850
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.050000000000001
==============================
Iteration 1
Current scale = 1.050000000000001
Pressure = 6075.946520
New scale = 1.060000000000001
==============================
Iteration 2
Current scale = 1.060000000000001
Pressure = -24754.683080
Step reduced to 0.005
New scale = 1.055000000000001
==============================
Iteration 3
Current scale = 1.055000000000001
Pressure = 6363.554710
Step reduced to 0.0025
New scale = 1.057500000000001
==============================
Iteration 4
Current scale = 1.057500000000001
Pressure = -30547.136090
Step reduced to 0.00125
New scale = 1.056250000000001
==============================
Iteration 5
Current scale = 1.056250000000001
Pressure = -20809.626910
New scale = 1.055000000000001
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.055000000000001
==============================
Iteration 1
Current scale = 1.055000000000001
Pressure = -13168.497373
Step reduced to 0.005
New scale = 1.0500000000000012
==============================
Iteration 2
Current scale = 1.0500000000000012
Pressure = 8831.996980
Step reduced to 0.0025
New scale = 1.052500000000001
==============================
Iteration 3
Current scale = 1.052500000000001
Pressure = -1012.531020
Converged!
Now running full trajectory...
Completed!
==============================
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
Wrote /data/qhong7/qhong7/sluschi_auto/6677c4f2-5fa1-4618-ad63-7f997ff79d60/ZrB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/6677c4f2-5fa1-4618-ad63-7f997ff79d60/ZrB2/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 5
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 | 4 | 0 | 4
3200 | 3 | 1 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3298.46 K
Uncertainty = 164.65 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3297.8713712647373 166.10710599333072
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 3 1 4
3600 0 4 4
current fit
1 3297.8713712647373 166.10710599333072
possibilities:
current fit
0 3297.8713712647373 166.10710599333072
possibilities:
=== 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
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 3400.0000000000000 K
next job: 8 MD duplicate(s) at 3200.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
3400, 3400, 4
Adaptive temp step = 100
3400
Start running job (temp, id) 3400 1000 ...
Using closest available scale or default: 1.035000000000001
==============================
Iteration 1
Current scale = 1.035000000000001
Pressure = 38731.393200
New scale = 1.045000000000001
==============================
Iteration 2
Current scale = 1.045000000000001
Pressure = 4893.266090
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3400 1100 ...
Using scale from current temperature folder: 1.045000000000001
==============================
Iteration 1
Current scale = 1.045000000000001
Pressure = -3854.101263
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3400 1200 ...
Using scale from current temperature folder: 1.045000000000001
==============================
Iteration 1
Current scale = 1.045000000000001
Pressure = -10158.533830
Step reduced to 0.005
New scale = 1.0400000000000011
==============================
Iteration 2
Current scale = 1.0400000000000011
Pressure = 35247.224450
Step reduced to 0.0025
New scale = 1.042500000000001
==============================
Iteration 3
Current scale = 1.042500000000001
Pressure = 12268.192700
New scale = 1.045000000000001
==============================
Iteration 4
Current scale = 1.045000000000001
Pressure = 4231.007140
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3400 1300 ...
Using scale from current temperature folder: 1.045000000000001
==============================
Iteration 1
Current scale = 1.045000000000001
Pressure = 26040.779900
New scale = 1.055000000000001
==============================
Iteration 2
Current scale = 1.055000000000001
Pressure = -1969.168210
Converged!
Now running full trajectory...
Completed!
==============================
3200, 3200, 8
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1400 ...
Using scale from current temperature folder: 1.035000000000001
==============================
Iteration 1
Current scale = 1.035000000000001
Pressure = 10845.601894
New scale = 1.045000000000001
==============================
Iteration 2
Current scale = 1.045000000000001
Pressure = -30788.594000
Step reduced to 0.005
New scale = 1.0400000000000011
==============================
Iteration 3
Current scale = 1.0400000000000011
Pressure = -43.189250
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1500 ...
Using scale from current temperature folder: 1.0400000000000011
==============================
Iteration 1
Current scale = 1.0400000000000011
Pressure = -31086.720100
Step reduced to 0.005
New scale = 1.0350000000000013
==============================
Iteration 2
Current scale = 1.0350000000000013
Pressure = -29.548648
Converged!
Now running full trajectory...
/data/qhong7/qhong7/sluschi_auto/6677c4f2-5fa1-4618-ad63-7f997ff79d60/ZrB2/Dir_lammps
['Zr', 'B']
elements: ['Zr', 'B']
counts: [45, 90]
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/6677c4f2-5fa1-4618-ad63-7f997ff79d60/ZrB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/6677c4f2-5fa1-4618-ad63-7f997ff79d60/ZrB2/Dir_lammps/summary.out
Collected 21 folders
Wrote phase_pred.csv
Label counts:
solid = 13
liquid = 8
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 | 4 | 0 | 4
3200 | 4 | 1 | 5
3400 | 1 | 3 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3302.47 K
Uncertainty = 92.23 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3303.0996589480792 92.101715798953791
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 4 1 5
3400 1 3 4
3600 0 4 4
current fit
1 3303.0996589480792 92.101715798953791
possibilities:
current fit
1 3302.7296579380732 91.527058019605590
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 -8.154271 0.127800 992.377456 10.630971 38.606295 0.00000050 up 5.760e-09 P6/mmm (191)
1500/1 -8.083448 0.192967 1498.410005 10.766079 -3683.321971 0.00000004 up 5.710e-09 P6/mmm (191)
2000/1 -8.013843 0.261108 2027.525430 10.868202 663.454004 -0.00000150 down 7.270e-09 P6/mmm (191)
2800/1 -7.882772 0.359404 2790.803830 11.032833 13551.640915 -0.00000252 down 4.010e-08 P1 (1)
2800/2 -7.883957 0.361772 2809.196825 11.050571 12277.152072 -0.00000644 down 1.020e-08
2800/3 -7.877662 0.358764 2785.838080 11.074887 7483.771740 -0.00000626 down 1.180e-09 P1 (1)
2800/4 -7.876040 0.358040 2780.217905 11.093636 4080.958394 -0.00000937 down 1.040e-10 P1 (1)
3200/1 -7.339048 0.405656 3149.957045 12.540244 -2476.141318 0.00001338 up 3.990e-05 P1 (1)
3200/2 -7.798575 0.411115 3192.345490 11.233681 5513.263785 -0.00002374 down 8.200e-08
3200/3 -7.759320 0.413294 3209.268615 11.227037 22541.027950 -0.00001898 down 4.070e-08 P1 (1)
3200/4 -7.740832 0.418876 3252.609900 11.364782 313.489314 -0.00001549 down 5.200e-08 P1 (1)
3200/5 -7.761587 0.417741 3243.795435 11.243548 19301.551980 -0.00001588 down 5.000e-08
3400/1 -7.183980 0.428697 3328.873535 12.810113 17987.943793 0.00003333 up 3.090e-05 P1 (1)
3400/2 -7.307393 0.424094 3293.130885 12.405700 18846.273120 0.00002486 up 3.180e-05 P1 (1)
3400/3 -7.656740 0.448577 3483.246655 11.556829 4045.555839 -0.00002031 down 2.790e-08 P1 (1)
3400/4 -7.152153 0.430632 3343.898335 12.755545 33393.324000 0.00003477 up 2.930e-05 P1 (1)
3600/1 -7.177303 0.458115 3557.310915 12.762424 27364.858910 0.00002247 up 5.540e-05 P1 (1)
3600/2 -7.313870 0.458842 3562.948710 12.337556 25870.375240 0.00002188 up 3.350e-05 P1 (1)
3600/3 -7.091863 0.452191 3511.305005 13.004901 32442.005445 0.00003775 up 5.650e-05 P1 (1)
3600/4 -7.177468 0.461934 3586.965490 12.943340 12017.571085 0.00002203 up 5.770e-05 P1 (1)
500/1 -8.221320 0.064247 498.883050 10.527711 1159.494243 -0.00000020 down 1.610e-09 P6/mmm (191)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/6677c4f2-5fa1-4618-ad63-7f997ff79d60/ZrB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/6677c4f2-5fa1-4618-ad63-7f997ff79d60/ZrB2/Dir_lammps/summary.out
Collected 21 folders
Wrote phase_pred.csv
Label counts:
solid = 13
liquid = 8
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 | 4 | 0 | 4
3200 | 4 | 1 | 5
3400 | 1 | 3 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3302.61 K
Uncertainty = 92.21 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/6677c4f2-5fa1-4618-ad63-7f997ff79d60/ZrB2/Dir_lammps/cost_table.out
Collected 88 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 21
Total log files (incl. subruns) = 88
Total wall time = 34:40:36
Total seconds = 124836
Total GPU hours = 34.68
====================================
=== PBE correction ===
N rows with PBE energy = 9
MT_LMP = 3302.6127623153884
STD_LMP = 92.21335840072234
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -7.75328704
PBE_energy_eV_per_atom = -7.80326373
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -7.21606259
PBE_energy_eV_per_atom = -7.21916099
DH_LMP_raw_PBE = 0.53722444 eV/atom
DH_LMP_PBE = 0.50723530 eV/atom
DH_PBE = 0.55411360 eV/atom
Cp_solid_PBE = 1.81752363e-04 eV/atom/K
Cp_liquid_PBE = 3.92231944e-04 eV/atom/K
Cp_avg_PBE = 2.72628544e-04 eV/atom/K
DeltaT_PBE = 110.00 K
DH_raw_PBE = 0.58410274 eV/atom
MT_PBE = 3607.83770005 K
Zr1 B2 1.0 3.1675254000000002 0.0000000100000000 0.0000000000000000 -1.5837611899999999 2.7431566300000001 0.0000000000000000 0.0000000000000000 -0.0000000000000000 3.5523880600000002 Zr B 1 2 direct -0.0000000000000000 0.0000000000000000 0.0000000000000000 Zr 0.3333330000000000 0.6666670000000000 0.5000000000000000 B 0.6666670000000000 0.3333330000000000 0.5000000000000000 B
No output files have been received yet.