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:
-10.055845180000000 5.1506447000000000 1.6378198600000000
4.9995451700000002 10.301289400000000 4.4572242499999994
5.6754840000000001E-002 5.1506447000000000 -10.552268359999999
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.416 12.287 11.742 87.494 86.289 85.878
In UNIT-cell, number of atoms: 4 8 total: 12
Inverse Matrix is:
-8.0368473234779123E-002 3.8326732653062051E-002 3.7150079286550038E-003
3.2358408776801600E-002 6.4716817553603201E-002 3.2358408776801600E-002
1.5362134594839139E-002 3.1794923088250625E-002 -7.8951980771340399E-002
In SUPER-cell, number of atoms: 48 96 total: 144
POSCAR_STRCT atoms = 144
Accepted radius = 11 with 144 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/0e777209-72dd-4aab-98c6-95cb028851a5/Hf4O8/Dir_lammps
['Hf', 'O']
elements: ['Hf', 'O']
counts: [48, 96]
Original Tm = 1000.0
New temp = 500
New temp_end = 2000
500, 2000, 1
Adaptive temp step = 500
500
Start running job (temp, id) 500 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 7745.765560
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -41736.998800
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -17905.208300
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 7745.765560
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = -5325.353019
Step reduced to 0.00125
New scale = 1.0012500000000002
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0012500000000002
==============================
Iteration 1
Current scale = 1.0012500000000002
Pressure = 20754.970400
New scale = 1.0112500000000002
==============================
Iteration 2
Current scale = 1.0112500000000002
Pressure = -31313.053400
Step reduced to 0.005
New scale = 1.0062500000000003
==============================
Iteration 3
Current scale = 1.0062500000000003
Pressure = -6780.455500
New scale = 1.0012500000000004
==============================
Iteration 4
Current scale = 1.0012500000000004
Pressure = 20754.970400
Step reduced to 0.0025
New scale = 1.0037500000000004
==============================
Iteration 5
Current scale = 1.0037500000000004
Pressure = 6309.138022
New scale = 1.0062500000000003
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0062500000000003
==============================
Iteration 1
Current scale = 1.0062500000000003
Pressure = 18572.765100
New scale = 1.0162500000000003
==============================
Iteration 2
Current scale = 1.0162500000000003
Pressure = -30641.336900
Step reduced to 0.005
New scale = 1.0112500000000004
==============================
Iteration 3
Current scale = 1.0112500000000004
Pressure = -6765.208770
New scale = 1.0062500000000005
==============================
Iteration 4
Current scale = 1.0062500000000005
Pressure = 18572.766200
Step reduced to 0.0025
New scale = 1.0087500000000005
==============================
Iteration 5
Current scale = 1.0087500000000005
Pressure = 5385.802960
New scale = 1.0112500000000004
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0112500000000004
==============================
Iteration 1
Current scale = 1.0112500000000004
Pressure = 16332.274820
New scale = 1.0212500000000004
==============================
Iteration 2
Current scale = 1.0212500000000004
Pressure = -23116.658500
Step reduced to 0.005
New scale = 1.0162500000000005
==============================
Iteration 3
Current scale = 1.0162500000000005
Pressure = -2676.001965
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/0e777209-72dd-4aab-98c6-95cb028851a5/Hf4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/0e777209-72dd-4aab-98c6-95cb028851a5/Hf4O8/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 = 6608.31 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6627.5386715992390
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: 1.0162500000000005
==============================
Iteration 1
Current scale = 1.0162500000000005
Pressure = 43107.307240
New scale = 1.0262500000000006
==============================
Iteration 2
Current scale = 1.0262500000000006
Pressure = 16474.346600
New scale = 1.0362500000000006
==============================
Iteration 3
Current scale = 1.0362500000000006
Pressure = -9545.867600
Step reduced to 0.005
New scale = 1.0312500000000007
==============================
Iteration 4
Current scale = 1.0312500000000007
Pressure = 385.805086
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/0e777209-72dd-4aab-98c6-95cb028851a5/Hf4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/0e777209-72dd-4aab-98c6-95cb028851a5/Hf4O8/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 = 9743.29 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9729.3286146952487
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: 1.0312500000000007
==============================
Iteration 1
Current scale = 1.0312500000000007
Pressure = 52151.887100
New scale = 1.0412500000000007
==============================
Iteration 2
Current scale = 1.0412500000000007
Pressure = 14921.675800
New scale = 1.0512500000000007
==============================
Iteration 3
Current scale = 1.0512500000000007
Pressure = 168.443230
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/0e777209-72dd-4aab-98c6-95cb028851a5/Hf4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/0e777209-72dd-4aab-98c6-95cb028851a5/Hf4O8/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 = 14303.33 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14297.398997318252
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: 1.0512500000000007
==============================
Iteration 1
Current scale = 1.0512500000000007
Pressure = -14505.621680
Step reduced to 0.005
New scale = 1.0462500000000008
==============================
Iteration 2
Current scale = 1.0462500000000008
Pressure = -7328.163631
New scale = 1.041250000000001
==============================
Iteration 3
Current scale = 1.041250000000001
Pressure = -6535.636260
New scale = 1.036250000000001
==============================
Iteration 4
Current scale = 1.036250000000001
Pressure = 8632.527700
Step reduced to 0.0025
New scale = 1.038750000000001
==============================
Iteration 5
Current scale = 1.038750000000001
Pressure = -4471.122520
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/0e777209-72dd-4aab-98c6-95cb028851a5/Hf4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/0e777209-72dd-4aab-98c6-95cb028851a5/Hf4O8/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 = 14376.22 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2889.2136659999996 14390.036871267810
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: 1.0312500000000007
==============================
Iteration 1
Current scale = 1.0312500000000007
Pressure = -1113.257394
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0312500000000007
==============================
Iteration 1
Current scale = 1.0312500000000007
Pressure = 10600.723430
New scale = 1.0412500000000007
==============================
Iteration 2
Current scale = 1.0412500000000007
Pressure = -18358.724790
Step reduced to 0.005
New scale = 1.0362500000000008
==============================
Iteration 3
Current scale = 1.0362500000000008
Pressure = -16968.708974
New scale = 1.0312500000000009
==============================
Iteration 4
Current scale = 1.0312500000000009
Pressure = 3251.794750
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0312500000000009
==============================
Iteration 1
Current scale = 1.0312500000000009
Pressure = 2427.515820
Converged!
Now running full trajectory...
/projects/bhin/hqj/sluschi_auto/0e777209-72dd-4aab-98c6-95cb028851a5/Hf4O8/Dir_lammps
['Hf', 'O']
elements: ['Hf', 'O']
counts: [48, 96]
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 /projects/bhin/hqj/sluschi_auto/0e777209-72dd-4aab-98c6-95cb028851a5/Hf4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/0e777209-72dd-4aab-98c6-95cb028851a5/Hf4O8/Dir_lammps/summary.out
Collected 9 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 3
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 | 1 | 3
3200 | 0 | 1 | 1
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2828.63 K
Uncertainty = 14056.74 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2828.6260142000001 14050.589980461020
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 2 1 3
3200 0 1 1
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
2400, 2400, 1
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1000 ...
Using closest available scale or default: 1.0162500000000005
==============================
Iteration 1
Current scale = 1.0162500000000005
Pressure = 26090.773600
New scale = 1.0262500000000006
==============================
Iteration 2
Current scale = 1.0262500000000006
Pressure = -403.505134
Converged!
Now running full trajectory...
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0312500000000009
==============================
Iteration 1
Current scale = 1.0312500000000009
Pressure = 1889.992675
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: 1.038750000000001
==============================
Iteration 1
Current scale = 1.038750000000001
Pressure = -297.255960
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.038750000000001
==============================
Iteration 1
Current scale = 1.038750000000001
Pressure = -10385.704900
Step reduced to 0.005
New scale = 1.033750000000001
==============================
Iteration 2
Current scale = 1.033750000000001
Pressure = 17286.107170
Step reduced to 0.0025
New scale = 1.036250000000001
==============================
Iteration 3
Current scale = 1.036250000000001
Pressure = 8180.886482
New scale = 1.038750000000001
==============================
Iteration 4
Current scale = 1.038750000000001
Pressure = -1425.274321
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.038750000000001
==============================
Iteration 1
Current scale = 1.038750000000001
Pressure = 703.448814
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/0e777209-72dd-4aab-98c6-95cb028851a5/Hf4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/0e777209-72dd-4aab-98c6-95cb028851a5/Hf4O8/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 = 2744.81 K
Uncertainty = 246.94 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2744.3923819066667 247.64682977366982
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: 1.0262500000000006
==============================
Iteration 1
Current scale = 1.0262500000000006
Pressure = -7581.097780
Step reduced to 0.005
New scale = 1.0212500000000007
==============================
Iteration 2
Current scale = 1.0212500000000007
Pressure = 14999.738000
Step reduced to 0.0025
New scale = 1.0237500000000006
==============================
Iteration 3
Current scale = 1.0237500000000006
Pressure = 1608.891950
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0237500000000006
==============================
Iteration 1
Current scale = 1.0237500000000006
Pressure = 4746.347010
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0237500000000006
==============================
Iteration 1
Current scale = 1.0237500000000006
Pressure = 5071.134986
New scale = 1.0337500000000006
==============================
Iteration 2
Current scale = 1.0337500000000006
Pressure = -23599.326778
Step reduced to 0.005
New scale = 1.0287500000000007
==============================
Iteration 3
Current scale = 1.0287500000000007
Pressure = -5828.967476
New scale = 1.0237500000000008
==============================
Iteration 4
Current scale = 1.0237500000000008
Pressure = 4928.595490
Converged!
Now running full trajectory...
/projects/bhin/hqj/sluschi_auto/0e777209-72dd-4aab-98c6-95cb028851a5/Hf4O8/Dir_lammps
['Hf', 'O']
elements: ['Hf', 'O']
counts: [48, 96]
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 /projects/bhin/hqj/sluschi_auto/0e777209-72dd-4aab-98c6-95cb028851a5/Hf4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/0e777209-72dd-4aab-98c6-95cb028851a5/Hf4O8/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 9
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 | 3 | 0 | 3
2800 | 2 | 2 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2789.98 K
Uncertainty = 131.26 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2790.9135660053821 130.97440068292616
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 3 0 3
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 1300 ...
Using scale from current temperature folder: 1.0237500000000008
==============================
Iteration 1
Current scale = 1.0237500000000008
Pressure = 1545.528310
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 /projects/bhin/hqj/sluschi_auto/0e777209-72dd-4aab-98c6-95cb028851a5/Hf4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/0e777209-72dd-4aab-98c6-95cb028851a5/Hf4O8/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2400 | 4 | 0 | 4
2800 | 2 | 2 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2798.71 K
Uncertainty = 114.47 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2799.2387139064713 114.23879635725780
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 2 2 4
3200 0 4 4
3600 0 1 1
current fit
1 2799.2387139064713 114.23879635725780
possibilities:
current fit
0 2799.2387139064713 114.23879635725780
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 -10.042999 0.126681 983.458540 12.037227 -2508.110424 0.00000058 up 5.660e-08
1500/1 -9.973102 0.191652 1487.852365 12.185809 -3137.238231 0.00000032 up 3.110e-08
2000/1 -9.897697 0.258684 2008.242305 12.358750 1961.137850 -0.00000410 down 4.450e-08
2400/1 -9.808505 0.303759 2358.169415 12.434367 11488.161514 -0.00000367 down 3.260e-07
2400/2 -9.833796 0.311806 2420.643050 12.444184 8558.218145 -0.00000479 down 1.130e-07
2400/3 -9.828594 0.307087 2384.005935 12.459364 8470.494559 -0.00000436 down 1.080e-07
2400/4 -9.833134 0.310872 2413.387665 12.461531 5711.478155 -0.00000635 down 8.100e-08
2800/1 -9.741378 0.357028 2771.712005 12.733826 562.472135 -0.00000735 down 1.820e-10
2800/2 -9.730671 0.361740 2808.289935 12.855173 -8969.320291 -0.00000950 down 6.560e-08
2800/3 -9.571580 0.353236 2742.274495 13.394099 11237.715465 0.00001025 up 5.680e-06
2800/4 -9.552666 0.365491 2837.414650 13.681301 15485.424865 0.00000880 up 6.080e-06
3200/1 -9.437510 0.411704 3196.176615 14.619418 18242.998610 0.00000564 up 4.180e-05
3200/2 -9.427997 0.412414 3201.694325 14.583730 22553.529575 0.00000772 up 2.990e-05
3200/3 -9.447294 0.414291 3216.264465 14.296023 28480.359445 0.00000605 up 3.490e-05
3200/4 -9.441860 0.412766 3204.420255 14.703532 17088.645961 0.00000302 up 5.230e-05
3600/1 -9.338103 0.459665 3568.516715 15.190288 15350.456149 0.00000746 up 5.460e-05
500/1 -10.112546 0.064413 500.055084 11.874544 -121.460382 -0.00000002 down 6.970e-09
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/0e777209-72dd-4aab-98c6-95cb028851a5/Hf4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/0e777209-72dd-4aab-98c6-95cb028851a5/Hf4O8/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 = 2799.21 K
Uncertainty = 114.36 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/0e777209-72dd-4aab-98c6-95cb028851a5/Hf4O8/Dir_lammps/cost_table.out
Collected 66 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 17
Total log files (incl. subruns) = 66
Total wall time = 58:08:40
Total seconds = 209320
Total GPU hours = 58.14
====================================
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 2799.2103185926712
STD_LMP = 114.36394021517243
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -9.80240469
PBE_energy_eV_per_atom = -10.72160681
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -9.47763837
PBE_energy_eV_per_atom = -10.39297943
DH_LMP_raw_PBE = 0.32476632 eV/atom
DH_LMP_PBE = 0.21803291 eV/atom
DH_PBE = 0.22189397 eV/atom
Cp_solid_PBE = 1.59017864e-04 eV/atom/K
Cp_liquid_PBE = 2.41232422e-04 eV/atom/K
Cp_avg_PBE = 2.00125143e-04 eV/atom/K
DeltaT_PBE = 533.33 K
DH_raw_PBE = 0.32862738 eV/atom
MT_PBE = 2848.78045190 K
Hf4 O8 1.0 5.0279225900000002 0.0000000000000000 -0.8189099300000000 0.0000000000000000 5.1506447000000000 0.0000000000000000 -0.0283774200000000 0.0000000000000000 5.2761341799999997 Hf O 4 8 direct 0.2761357800000000 0.4580646800000000 0.7079073299999999 Hf 0.7238642199999999 0.9580646800000000 0.7920926700000001 Hf 0.7238642199999999 0.5419353200000000 0.2920926700000000 Hf 0.2761357800000000 0.0419353200000000 0.2079073300000000 Hf 0.4479978200000000 0.7425259500000000 0.9785779900000000 O 0.5520021800000000 0.2425259500000000 0.5214220100000000 O 0.5520021800000000 0.2574740500000000 0.0214220100000000 O 0.4479978200000000 0.7574740500000000 0.4785779900000000 O 0.0683607800000000 0.3307588800000000 0.3462527800000000 O 0.9316392200000000 0.8307588800000000 0.1537472200000000 O 0.9316392200000000 0.6692411200000000 0.6537472200000000 O 0.0683607800000000 0.1692411200000000 0.8462527800000000 O
No output files have been received yet.