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/0b9922cd-ada0-4f06-93f7-f18eddc474e7/Hf4O8/Dir_lammps
['Hf', 'O']
elements: ['Hf', 'O']
counts: [48, 96]
solid atom IDs: 1:144
liquid atom IDs: 145:288
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 = 5441.882691
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -44670.568100
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -20953.613300
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 5441.876733
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = -8157.831930
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 = 24226.176800
New scale = 1.0112500000000002
==============================
Iteration 2
Current scale = 1.0112500000000002
Pressure = -27069.022600
Step reduced to 0.005
New scale = 1.0062500000000003
==============================
Iteration 3
Current scale = 1.0062500000000003
Pressure = -2990.344334
Converged!
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 = 34304.298000
New scale = 1.0162500000000003
==============================
Iteration 2
Current scale = 1.0162500000000003
Pressure = -15988.022265
Step reduced to 0.005
New scale = 1.0112500000000004
==============================
Iteration 3
Current scale = 1.0112500000000004
Pressure = 13914.451150
Step reduced to 0.0025
New scale = 1.0137500000000004
==============================
Iteration 4
Current scale = 1.0137500000000004
Pressure = -1306.717104
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0137500000000004
==============================
Iteration 1
Current scale = 1.0137500000000004
Pressure = 54414.339900
New scale = 1.0237500000000004
==============================
Iteration 2
Current scale = 1.0237500000000004
Pressure = 26739.789400
New scale = 1.0337500000000004
==============================
Iteration 3
Current scale = 1.0337500000000004
Pressure = 5450.490810
New scale = 1.0437500000000004
==============================
Iteration 4
Current scale = 1.0437500000000004
Pressure = -25846.283220
Step reduced to 0.005
New scale = 1.0387500000000005
==============================
Iteration 5
Current scale = 1.0387500000000005
Pressure = -18258.759684
New scale = 1.0337500000000006
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/0b9922cd-ada0-4f06-93f7-f18eddc474e7/Hf4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/0b9922cd-ada0-4f06-93f7-f18eddc474e7/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 = 6614.62 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6617.9933962608138
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: 1.0337500000000006
==============================
Iteration 1
Current scale = 1.0337500000000006
Pressure = 33697.767700
New scale = 1.0437500000000006
==============================
Iteration 2
Current scale = 1.0437500000000006
Pressure = 11064.708686
New scale = 1.0537500000000006
==============================
Iteration 3
Current scale = 1.0537500000000006
Pressure = -775.270730
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/0b9922cd-ada0-4f06-93f7-f18eddc474e7/Hf4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/0b9922cd-ada0-4f06-93f7-f18eddc474e7/Hf4O8/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 4
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 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2050.41 K
Uncertainty = 10800.43 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10820.713866367356
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 0 1 1
=== Find next job to run ===
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: 1.0337500000000006
==============================
Iteration 1
Current scale = 1.0337500000000006
Pressure = 12683.624800
New scale = 1.0437500000000006
==============================
Iteration 2
Current scale = 1.0437500000000006
Pressure = -13730.896867
Step reduced to 0.005
New scale = 1.0387500000000007
==============================
Iteration 3
Current scale = 1.0387500000000007
Pressure = 3612.689870
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/0b9922cd-ada0-4f06-93f7-f18eddc474e7/Hf4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/0b9922cd-ada0-4f06-93f7-f18eddc474e7/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
2400 | 1 | 0 | 1
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2452.14 K
Uncertainty = 10426.97 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2452.1437833000000 10436.026095495710
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 1 0 1
2800 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
2400, 2400, 4
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1100 ...
Using scale from current temperature folder: 1.0387500000000007
==============================
Iteration 1
Current scale = 1.0387500000000007
Pressure = 9103.193570
New scale = 1.0487500000000007
==============================
Iteration 2
Current scale = 1.0487500000000007
Pressure = -15205.574410
Step reduced to 0.005
New scale = 1.0437500000000008
==============================
Iteration 3
Current scale = 1.0437500000000008
Pressure = -924.184410
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0437500000000008
==============================
Iteration 1
Current scale = 1.0437500000000008
Pressure = 634.193700
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0437500000000008
==============================
Iteration 1
Current scale = 1.0437500000000008
Pressure = -2040.261014
Converged!
Now running full trajectory...
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0537500000000006
==============================
Iteration 1
Current scale = 1.0537500000000006
Pressure = -2409.944961
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0537500000000006
==============================
Iteration 1
Current scale = 1.0537500000000006
Pressure = -862.191190
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0537500000000006
==============================
Iteration 1
Current scale = 1.0537500000000006
Pressure = -35.486035
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/0b9922cd-ada0-4f06-93f7-f18eddc474e7/Hf4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/0b9922cd-ada0-4f06-93f7-f18eddc474e7/Hf4O8/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 6
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 | 2 | 2 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2402.54 K
Uncertainty = 9529.53 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2402.5363368000003 9489.7427960392051
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 2 2 4
2800 0 4 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
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 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.0337500000000006
==============================
Iteration 1
Current scale = 1.0337500000000006
Pressure = -6389.040200
Step reduced to 0.005
New scale = 1.0287500000000007
==============================
Iteration 2
Current scale = 1.0287500000000007
Pressure = 2638.669610
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0287500000000007
==============================
Iteration 1
Current scale = 1.0287500000000007
Pressure = 19478.136400
New scale = 1.0387500000000007
==============================
Iteration 2
Current scale = 1.0387500000000007
Pressure = -12938.476360
Step reduced to 0.005
New scale = 1.0337500000000008
==============================
Iteration 3
Current scale = 1.0337500000000008
Pressure = -101.636720
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0337500000000008
==============================
Iteration 1
Current scale = 1.0337500000000008
Pressure = 3265.316700
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
Wrote /projects/bhin/hqj/sluschi_auto/0b9922cd-ada0-4f06-93f7-f18eddc474e7/Hf4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/0b9922cd-ada0-4f06-93f7-f18eddc474e7/Hf4O8/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 3 | 1 | 4
2400 | 2 | 2 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2265.03 K
Uncertainty = 10465.67 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2265.0337599999998 10438.644443736675
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 3 1 4
2400 2 2 4
2800 0 4 4
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1750.0000000000000 K
next job: 1 MD duplicate(s) at 2200.0000000000000 K
next job: 1 MD duplicate(s) at 2600.0000000000000 K
next job: 1 MD duplicate(s) at 1750.0000000000000 K
1750, 1750, 1
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1000 ...
Using closest available scale or default: 1.0337500000000008
==============================
Iteration 1
Current scale = 1.0337500000000008
Pressure = -39155.578000
Step reduced to 0.005
New scale = 1.028750000000001
==============================
Iteration 2
Current scale = 1.028750000000001
Pressure = -30475.789220
New scale = 1.023750000000001
==============================
Iteration 3
Current scale = 1.023750000000001
Pressure = -11227.561451
New scale = 1.0187500000000012
==============================
Iteration 4
Current scale = 1.0187500000000012
Pressure = 788.422620
Converged!
Now running full trajectory...
Completed!
==============================
2200, 2200, 1
Adaptive temp step = 100
2200
Start running job (temp, id) 2200 1000 ...
Using closest available scale or default: 1.0437500000000008
==============================
Iteration 1
Current scale = 1.0437500000000008
Pressure = -6614.224692
Step reduced to 0.005
New scale = 1.038750000000001
==============================
Iteration 2
Current scale = 1.038750000000001
Pressure = -5390.540510
New scale = 1.033750000000001
==============================
Iteration 3
Current scale = 1.033750000000001
Pressure = 8606.796830
Step reduced to 0.0025
New scale = 1.036250000000001
==============================
Iteration 4
Current scale = 1.036250000000001
Pressure = -3474.029843
Converged!
Now running full trajectory...
Completed!
==============================
2600, 2600, 1
Adaptive temp step = 100
2600
Start running job (temp, id) 2600 1000 ...
Using closest available scale or default: 1.0437500000000008
==============================
Iteration 1
Current scale = 1.0437500000000008
Pressure = 5372.014030
New scale = 1.0537500000000009
==============================
Iteration 2
Current scale = 1.0537500000000009
Pressure = -8006.123140
Step reduced to 0.005
New scale = 1.048750000000001
==============================
Iteration 3
Current scale = 1.048750000000001
Pressure = -11290.606528
New scale = 1.043750000000001
==============================
Iteration 4
Current scale = 1.043750000000001
Pressure = -1762.736680
Converged!
Now running full trajectory...
Completed!
==============================
1750, 1750, 1
Adaptive temp step = 100
1750
Wrote /projects/bhin/hqj/sluschi_auto/0b9922cd-ada0-4f06-93f7-f18eddc474e7/Hf4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/0b9922cd-ada0-4f06-93f7-f18eddc474e7/Hf4O8/Dir_lammps/summary.out
Collected 18 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 1 | 0 | 1
2000 | 3 | 1 | 4
2200 | 0 | 1 | 1
2400 | 2 | 2 | 4
2600 | 0 | 1 | 1
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2202.59 K
Uncertainty = 1873.85 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2202.5853937088004 1860.7879972952587
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
2000 3 1 4
2200 0 1 1
2400 2 2 4
2600 0 1 1
2800 0 4 4
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 1 MD duplicate(s) at 1875.0000000000000 K
1875, 1875, 1
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1000 ...
Using closest available scale or default: 1.0337500000000008
==============================
Iteration 1
Current scale = 1.0337500000000008
Pressure = -40800.304900
Step reduced to 0.005
New scale = 1.028750000000001
==============================
Iteration 2
Current scale = 1.028750000000001
Pressure = -30209.591960
New scale = 1.023750000000001
==============================
Iteration 3
Current scale = 1.023750000000001
Pressure = -5638.075919
New scale = 1.0187500000000012
==============================
Iteration 4
Current scale = 1.0187500000000012
Pressure = 6332.615750
Step reduced to 0.0025
New scale = 1.021250000000001
==============================
Iteration 5
Current scale = 1.021250000000001
Pressure = -5099.852710
Step reduced to 0.00125
New scale = 1.0200000000000011
Now running full trajectory...
Completed!
==============================
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
Start running job (temp, id) 2200 1100 ...
Using scale from current temperature folder: 1.036250000000001
==============================
Iteration 1
Current scale = 1.036250000000001
Pressure = -3357.697168
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1200 ...
Using scale from current temperature folder: 1.036250000000001
==============================
Iteration 1
Current scale = 1.036250000000001
Pressure = 2445.689601
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1300 ...
Using scale from current temperature folder: 1.036250000000001
==============================
Iteration 1
Current scale = 1.036250000000001
Pressure = 281.280930
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 4
Adaptive temp step = 100
2400
2600, 2600, 4
Adaptive temp step = 100
2600
Start running job (temp, id) 2600 1100 ...
Using scale from current temperature folder: 1.043750000000001
==============================
Iteration 1
Current scale = 1.043750000000001
Pressure = 9437.999010
New scale = 1.053750000000001
==============================
Iteration 2
Current scale = 1.053750000000001
Pressure = -5561.373920
Step reduced to 0.005
New scale = 1.0487500000000012
==============================
Iteration 3
Current scale = 1.0487500000000012
Pressure = 3599.104500
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1200 ...
Using scale from current temperature folder: 1.0487500000000012
==============================
Iteration 1
Current scale = 1.0487500000000012
Pressure = 2177.195680
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1300 ...
Using scale from current temperature folder: 1.0487500000000012
==============================
Iteration 1
Current scale = 1.0487500000000012
Pressure = -2344.319150
Converged!
Now running full trajectory...
Completed!
==============================
1875, 1875, 1
Adaptive temp step = 100
1875
Wrote /projects/bhin/hqj/sluschi_auto/0b9922cd-ada0-4f06-93f7-f18eddc474e7/Hf4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/0b9922cd-ada0-4f06-93f7-f18eddc474e7/Hf4O8/Dir_lammps/summary.out
Collected 25 folders
Wrote phase_pred.csv
Label counts:
solid = 13
liquid = 12
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 1 | 0 | 1
1875 | 1 | 0 | 1
2000 | 3 | 1 | 4
2200 | 3 | 1 | 4
2400 | 2 | 2 | 4
2600 | 0 | 4 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2279.65 K
Uncertainty = 121.58 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2279.8000747583842 121.83604569955081
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 1 0 1
2000 3 1 4
2200 3 1 4
2400 2 2 4
2600 0 4 4
2800 0 4 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
1875, 1875, 4
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1100 ...
Using scale from current temperature folder: 1.0200000000000011
==============================
Iteration 1
Current scale = 1.0200000000000011
Pressure = -3668.379285
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1200 ...
Using scale from current temperature folder: 1.0200000000000011
==============================
Iteration 1
Current scale = 1.0200000000000011
Pressure = 2858.692570
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1300 ...
Using scale from current temperature folder: 1.0200000000000011
==============================
Iteration 1
Current scale = 1.0200000000000011
Pressure = 1801.483331
Converged!
Now running full trajectory...
Completed!
==============================
2000, 2000, 4
Adaptive temp step = 100
2000
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
2200, 2200, 4
Adaptive temp step = 100
2200
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2600, 2600, 4
Adaptive temp step = 100
2600
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
Wrote /projects/bhin/hqj/sluschi_auto/0b9922cd-ada0-4f06-93f7-f18eddc474e7/Hf4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/0b9922cd-ada0-4f06-93f7-f18eddc474e7/Hf4O8/Dir_lammps/summary.out
Collected 28 folders
Wrote phase_pred.csv
Label counts:
solid = 16
liquid = 12
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 1 | 0 | 1
1875 | 4 | 0 | 4
2000 | 3 | 1 | 4
2200 | 3 | 1 | 4
2400 | 2 | 2 | 4
2600 | 0 | 4 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2293.76 K
Uncertainty = 101.66 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2294.8458391790891 102.16478970280251
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 4 0 4
2000 3 1 4
2200 3 1 4
2400 2 2 4
2600 0 4 4
2800 0 4 4
current fit
1 2294.8458391790891 102.16478970280251
possibilities:
current fit
1 2294.3979864025446 102.23649977955102
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 -10.048998 0.128441 997.128237 11.994980 -4014.232840 0.00000047 up 6.570e-11
1500/1 -9.979257 0.193816 1504.646755 12.114028 3694.430510 -0.00000019 down 6.440e-08
1750/1 -9.942592 0.225501 1750.629905 12.164852 9843.033568 -0.00000129 down 3.130e-08
1875/1 -9.926458 0.245018 1902.147400 12.167016 17381.463145 -0.00000519 down 8.710e-08
1875/2 -9.924424 0.241997 1878.694010 12.184530 16107.303230 -0.00000293 down 1.150e-08
1875/3 -9.790092 0.243701 1891.923905 12.959731 -14480.927420 -0.00000191 down 1.940e-07
1875/4 -9.926087 0.242696 1884.121150 12.161749 16283.297020 -0.00000378 down 1.060e-07
2000/1 -9.847399 0.258226 2004.682770 12.483441 -6323.233050 -0.00001871 down 2.410e-07
2000/2 -9.768455 0.256657 1992.502880 12.961769 -7584.824772 -0.00000315 down 1.220e-06
2000/3 -9.762674 0.258313 2005.356525 13.072363 -9906.496590 -0.00000695 down 4.190e-06
2000/4 -9.778827 0.257544 1999.389175 12.978493 -3869.790061 -0.00000243 down 2.830e-07
2200/1 -9.650837 0.281573 2185.935560 13.681985 8954.657785 0.00000394 up 4.800e-06
2200/2 -9.681324 0.281579 2185.980085 13.340463 -1522.862687 0.00000257 up 1.770e-06
2200/3 -9.674142 0.280515 2177.719970 13.517408 -8824.792680 0.00000407 up 1.420e-06
2200/4 -9.667381 0.284063 2205.265310 13.527185 971.929352 0.00000585 up 2.990e-06
2400/1 -9.658270 0.307577 2387.813105 13.250881 -4163.005637 0.00000116 up 7.080e-07
2400/2 -9.622055 0.306183 2376.985620 13.749535 8954.703075 0.00000019 up 7.070e-06
2400/3 -9.626261 0.310211 2408.258045 13.713839 4951.488495 0.00000036 up 4.320e-06
2400/4 -9.618577 0.307938 2390.611260 13.461320 18979.641195 0.00000252 up 4.530e-07
2600/1 -9.569219 0.335304 2603.065250 13.850913 16982.592555 0.00000520 up 8.430e-06
2600/2 -9.565294 0.335260 2602.719025 14.096614 11749.654269 0.00000226 up 6.150e-06
2600/3 -9.558730 0.332988 2585.086525 14.258599 8275.232871 0.00000157 up 9.870e-06
2600/4 -9.551815 0.332056 2577.851025 14.408492 6712.829593 0.00000283 up 2.040e-05
2800/1 -9.524125 0.359437 2790.417455 14.628396 10324.278501 0.00000243 up 8.360e-06
2800/2 -9.502823 0.356096 2764.479925 14.650136 4564.298060 0.00000413 up 1.450e-05
2800/3 -9.512774 0.362414 2813.526330 14.650522 10871.522380 0.00000348 up 3.510e-05
2800/4 -9.505478 0.362333 2812.895315 14.649910 13056.166205 0.00000283 up 4.860e-05
500/1 -10.119982 0.065045 504.961005 11.805559 647.289445 -0.00000012 down 5.660e-09
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/0b9922cd-ada0-4f06-93f7-f18eddc474e7/Hf4O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/0b9922cd-ada0-4f06-93f7-f18eddc474e7/Hf4O8/Dir_lammps/summary.out
Collected 28 folders
Wrote phase_pred.csv
Label counts:
solid = 16
liquid = 12
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 1 | 0 | 1
1875 | 4 | 0 | 4
2000 | 3 | 1 | 4
2200 | 3 | 1 | 4
2400 | 2 | 2 | 4
2600 | 0 | 4 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2294.09 K
Uncertainty = 101.72 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/0b9922cd-ada0-4f06-93f7-f18eddc474e7/Hf4O8/Dir_lammps/cost_table.out
Collected 93 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 28
Total log files (incl. subruns) = 93
Total wall time = 32:48:54
Total seconds = 118134
Total GPU hours = 32.81
====================================
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 2294.090370273738
STD_LMP = 101.71796070439875
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -9.66043083
PBE_energy_eV_per_atom = -10.57853026
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -9.63486030
PBE_energy_eV_per_atom = -10.55342492
DH_LMP_raw_PBE = 0.02557053 eV/atom
DH_LMP_PBE = 0.01067997 eV/atom
DH_PBE = 0.01021478 eV/atom
Cp_solid_PBE = 2.52231122e-04 eV/atom/K
Cp_liquid_PBE = 3.06164974e-04 eV/atom/K
Cp_avg_PBE = 2.79198048e-04 eV/atom/K
DeltaT_PBE = 53.33 K
DH_raw_PBE = 0.02510534 eV/atom
MT_PBE = 2194.16636577 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.