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:
-4.6334992999999995 6.5527562000000001 -8.0254566199999999
-9.2669986199999990 -6.5527562000000001 -2.0200000001580065E-006
-4.6334992999999995 6.5527562000000001 8.0254566199999999
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.350 11.350 11.350 90.000 90.000 90.000
In UNIT-cell, number of atoms: 2 total: 2
Inverse Matrix is:
-3.5969925467998126E-002 -7.1939869043194674E-002 -3.5969943575196547E-002
5.0869186239979200E-002 -5.0869179728330820E-002 5.0869173436253773E-002
-6.2301750999932508E-002 0.0000000000000000 6.2301750999932508E-002
In SUPER-cell, number of atoms: 64 total: 64
POSCAR_STRCT atoms = 64
Accepted radius = 11 with 64 atoms
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/projects/bhin/hqj/sluschi_auto/e87f06f1-4a3d-4152-bcc3-6f54e7e31fd5/Ge2/Dir_lammps
['Ge']
elements: ['Ge']
counts: [64]
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 = -1079.592923
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 = 2184.039700
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 11556.984070
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 1636.814153
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 7352.617990
New scale = 1.02
==============================
Iteration 2
Current scale = 1.02
Pressure = 576.113175
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/e87f06f1-4a3d-4152-bcc3-6f54e7e31fd5/Ge2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/e87f06f1-4a3d-4152-bcc3-6f54e7e31fd5/Ge2/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 1
liquid = 3
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 507.78 K
Uncertainty = 8280.17 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 507.78007199999996 8294.0504840920494
500 1 0 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 750.00000000000000 K
750, 750, 1
Adaptive temp step = 100
750
Start running job (temp, id) 750 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = -1227.879117
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/e87f06f1-4a3d-4152-bcc3-6f54e7e31fd5/Ge2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/e87f06f1-4a3d-4152-bcc3-6f54e7e31fd5/Ge2/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 3
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
750 | 1 | 0 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 759.09 K
Uncertainty = 8230.83 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 759.09489150000002 8260.3155741212759
500 1 0 1
750 1 0 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 875.00000000000000 K
875, 875, 1
Adaptive temp step = 100
875
Start running job (temp, id) 875 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 2991.443648
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/e87f06f1-4a3d-4152-bcc3-6f54e7e31fd5/Ge2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/e87f06f1-4a3d-4152-bcc3-6f54e7e31fd5/Ge2/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
750 | 1 | 0 | 1
875 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 758.85 K
Uncertainty = 3303.13 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 758.84672341199996 3292.3688476850043
500 1 0 1
750 1 0 1
875 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
750, 750, 4
Adaptive temp step = 100
750
Start running job (temp, id) 750 1100 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 1367.587835
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 750 1200 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = -1421.660665
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 750 1300 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 835.045700
Converged!
Now running full trajectory...
Completed!
==============================
875, 875, 4
Adaptive temp step = 100
875
Start running job (temp, id) 875 1100 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 4147.991960
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1200 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 3417.565968
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1300 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 1784.179063
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/e87f06f1-4a3d-4152-bcc3-6f54e7e31fd5/Ge2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/e87f06f1-4a3d-4152-bcc3-6f54e7e31fd5/Ge2/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 10
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
750 | 1 | 3 | 4
875 | 0 | 4 | 4
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 596.08 K
Uncertainty = 179.56 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 595.49699699469306 180.48516891672219
500 1 0 1
750 1 3 4
875 0 4 4
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 1 MD duplicate(s) at 625.00000000000000 K
625, 625, 1
Adaptive temp step = 100
625
Start running job (temp, id) 625 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = -1088.194096
Converged!
Now running full trajectory...
Completed!
==============================
750, 750, 4
Adaptive temp step = 100
750
875, 875, 4
Adaptive temp step = 100
875
625, 625, 1
Adaptive temp step = 100
625
Wrote /projects/bhin/hqj/sluschi_auto/e87f06f1-4a3d-4152-bcc3-6f54e7e31fd5/Ge2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/e87f06f1-4a3d-4152-bcc3-6f54e7e31fd5/Ge2/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 11
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
625 | 0 | 1 | 1
750 | 1 | 3 | 4
875 | 0 | 4 | 4
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 493.72 K
Uncertainty = 185.45 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 494.78274882953599 185.34245424315486
500 1 0 1
625 0 1 1
750 1 3 4
875 0 4 4
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
500, 500, 4
Adaptive temp step = 100
500
Start running job (temp, id) 500 1100 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = -2215.714797
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1200 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = -2933.990616
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1300 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = -1371.887957
Converged!
Now running full trajectory...
Completed!
==============================
625, 625, 4
Adaptive temp step = 100
625
Start running job (temp, id) 625 1100 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 946.794123
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 625 1200 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 2757.682930
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 625 1300 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 1479.667335
Converged!
Now running full trajectory...
Completed!
==============================
750, 750, 4
Adaptive temp step = 100
750
875, 875, 4
Adaptive temp step = 100
875
500, 500, 4
Adaptive temp step = 100
500
625, 625, 4
Adaptive temp step = 100
625
Wrote /projects/bhin/hqj/sluschi_auto/e87f06f1-4a3d-4152-bcc3-6f54e7e31fd5/Ge2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/e87f06f1-4a3d-4152-bcc3-6f54e7e31fd5/Ge2/Dir_lammps/summary.out
Collected 19 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 12
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 4 | 0 | 4
625 | 2 | 2 | 4
750 | 1 | 3 | 4
875 | 0 | 4 | 4
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 643.14 K
Uncertainty = 53.87 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 643.11310417565403 53.473339115508587
500 4 0 4
625 2 2 4
750 1 3 4
875 0 4 4
1000 0 1 1
1500 0 1 1
2000 0 1 1
current fit
1 643.11310417565403 53.473339115508587
possibilities:
current fit
1 643.29984739109454 53.679175790795924
possibilities:
500.00000000000000 8 0 8
1 654.21402919695458 43.418233563868114
625.00000000000000 4 4 8
1 636.69665216356520 46.567482464437752
625.00000000000000 5 3 8
1 660.81312355809723 44.475072403033181
750.00000000000000 2 6 8
1 643.90975672587933 51.733007091810300
750.00000000000000 2 6 8
1 643.77254984553815 51.790582680217575
875.00000000000000 0 8 8
1 637.95452063139203 44.613020351043637
875.00000000000000 1 7 8
1 649.73629322926718 65.257836598228181
1000.0000000000000 0 2 2
1 642.13561713533534 50.833244812444946
1000.0000000000000 0 2 2
1 642.14554455085499 51.032596281392550
1500.0000000000000 0 2 2
1 642.81296682788275 52.154227547298397
1500.0000000000000 0 2 2
1 643.56178697414418 51.948803902842350
2000.0000000000000 0 2 2
1 643.31231885028399 52.432203891165280
562.50000000000000 3 1 4
1 641.94050010526871 47.940912176045451
687.50000000000000 1 3 4
1 632.97152523890225 46.706525231380780
812.50000000000000 0 4 4
1 634.43781671464171 43.317597717748548
937.50000000000000 0 4 4
1 639.37000727954728 45.671721168858710
1250.0000000000000 0 4 4
1 642.33647668610683 48.127855317216785
1750.0000000000000 0 4 4
1 642.91087989770676 49.860966092241092
=== Find next job to run ===
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 2 MD duplicate(s) at 1000.0000000000000 K
500, 500, 4
Adaptive temp step = 100
500
625, 625, 4
Adaptive temp step = 100
625
625, 625, 4
Adaptive temp step = 100
625
750, 750, 4
Adaptive temp step = 100
750
750, 750, 4
Adaptive temp step = 100
750
875, 875, 4
Adaptive temp step = 100
875
1000, 1000, 2
Adaptive temp step = 100
1000
Start running job (temp, id) 1000 1100 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 3968.359654
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/e87f06f1-4a3d-4152-bcc3-6f54e7e31fd5/Ge2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/e87f06f1-4a3d-4152-bcc3-6f54e7e31fd5/Ge2/Dir_lammps/summary.out
Collected 20 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 13
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 4 | 0 | 4
625 | 2 | 2 | 4
750 | 1 | 3 | 4
875 | 0 | 4 | 4
1000 | 0 | 2 | 2
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 642.61 K
Uncertainty = 50.96 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 642.38317431439555 50.850647937436804
500 4 0 4
625 2 2 4
750 1 3 4
875 0 4 4
1000 0 2 2
1500 0 1 1
2000 0 1 1
current fit
1 642.38317431439555 50.850647937436804
possibilities:
current fit
1 641.86893589920999 50.946053558552023
possibilities:
500.00000000000000 8 0 8
1 653.24344961150268 41.938920784387179
625.00000000000000 4 4 8
1 635.60905098518458 43.855813951554993
625.00000000000000 5 3 8
1 658.90194672767007 41.531973962057251
750.00000000000000 2 6 8
1 643.82636301673438 49.245995157993484
750.00000000000000 2 6 8
1 643.80122724517116 49.489161801740934
875.00000000000000 0 8 8
1 637.38689950617857 43.992128540037037
875.00000000000000 1 7 8
1 649.03836694838822 61.048907786561010
1000.0000000000000 0 4 4
1 641.16362591121811 47.430562174733090
1000.0000000000000 0 4 4
1 641.11622421939614 47.411612514936841
1500.0000000000000 0 2 2
1 642.23235950976948 49.923596086354145
1500.0000000000000 0 2 2
1 642.21909332059477 49.878828375611910
2000.0000000000000 0 2 2
1 642.04150888162008 50.077237672064342
562.50000000000000 3 1 4
1 639.78757220720513 44.927900067325567
687.50000000000000 1 3 4
1 632.87417765602822 44.782375975077194
812.50000000000000 0 4 4
1 634.71111920980798 42.944723284266480
937.50000000000000 0 4 4
1 639.00924466653271 44.960542169588109
1250.0000000000000 0 4 4
1 641.65165476647724 46.855892920657432
1750.0000000000000 0 4 4
1 642.50547334294913 48.066614142448699
=== Find next job to run ===
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 8 MD duplicate(s) at 625.00000000000000 K
500, 500, 4
Adaptive temp step = 100
500
625, 625, 4
Adaptive temp step = 100
625
625, 625, 4
Adaptive temp step = 100
625
750, 750, 4
Adaptive temp step = 100
750
750, 750, 4
Adaptive temp step = 100
750
875, 875, 4
Adaptive temp step = 100
875
625, 625, 8
Adaptive temp step = 100
625
Start running job (temp, id) 625 1400 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = -376.113231
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 625 1500 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 812.331697
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 625 1600 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = -1893.900640
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 625 1700 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = -2169.779390
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/e87f06f1-4a3d-4152-bcc3-6f54e7e31fd5/Ge2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/e87f06f1-4a3d-4152-bcc3-6f54e7e31fd5/Ge2/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 13
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 4 | 0 | 4
625 | 6 | 2 | 8
750 | 1 | 3 | 4
875 | 0 | 4 | 4
1000 | 0 | 2 | 2
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 681.20 K
Uncertainty = 39.64 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 681.16335857995261 39.569950139789682
500 4 0 4
625 6 2 8
750 1 3 4
875 0 4 4
1000 0 2 2
1500 0 1 1
2000 0 1 1
current fit
1 681.16335857995261 39.569950139789682
possibilities:
current fit
1 681.31988068875182 39.831762094845544
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 -4.248962 0.128850 1004.678101 23.629508 785.735613 0.00000269 up 4.840e-05
1000/2 -4.192261 0.130815 1020.000714 22.636559 -990.067444 0.00000418 up 1.070e-04
1500/1 -4.131958 0.193078 1505.476145 23.820941 422.003273 -0.00000218 down 1.780e-04
2000/1 -4.074917 0.255775 1994.343690 25.152831 -1755.430675 0.00000052 up 2.450e-04
500/1 -4.547501 0.064241 500.904770 23.863206 3450.541789 -0.00000850 down 7.530e-08
500/2 -4.465429 0.066172 515.956607 24.261676 -2611.584690 -0.00000670 down 1.260e-06
500/3 -4.455324 0.064360 501.832157 24.217940 1749.807352 -0.00000250 down 4.450e-07
500/4 -4.546034 0.064504 502.950577 24.160821 -4037.357355 -0.00002643 down 1.400e-08
625/1 -4.447479 0.085147 663.915730 23.946802 991.276347 -0.00001802 down 4.370e-06
625/2 -4.411542 0.082796 645.582824 24.222671 164.069391 -0.00000614 down 3.180e-06
625/3 -4.429671 0.080518 627.816387 24.182380 -3232.919671 -0.00000930 down 1.550e-06
625/4 -4.523746 0.082349 642.093391 24.225340 -4120.049250 -0.00002649 down 4.220e-07
625/5 -4.528053 0.079952 623.402075 24.175710 -1299.903736 -0.00001346 down 2.520e-08
625/6 -4.429053 0.082918 646.530360 24.208504 -1222.032120 -0.00000776 down 2.640e-07
625/7 -4.471472 0.080890 630.717853 24.372220 -3603.500284 -0.00000537 down 1.160e-07
625/8 -4.527862 0.079792 622.155060 24.157730 -1570.928318 -0.00001662 down 1.740e-08
750/1 -4.501437 0.101324 790.047208 24.324491 -4218.796820 -0.00002659 down 1.160e-06
750/2 -4.381423 0.098100 764.906858 24.055698 -2570.303427 -0.00000498 down 3.620e-06
750/3 -4.343941 0.098048 764.507160 23.644073 668.873376 -0.00000212 down 1.570e-05
750/4 -4.401322 0.098560 768.498055 23.994495 3419.146327 -0.00001202 down 9.910e-06
875/1 -4.314916 0.112011 873.376668 23.847501 -76.976245 0.00000159 up 2.730e-05
875/2 -4.316845 0.112621 878.133389 23.696464 -1937.557544 0.00000008 up 2.560e-05
875/3 -4.332775 0.112769 879.286469 23.835372 -634.314057 -0.00000235 down 2.580e-05
875/4 -4.287735 0.114043 889.219844 23.687803 -3015.176229 0.00000231 up 2.130e-05
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/e87f06f1-4a3d-4152-bcc3-6f54e7e31fd5/Ge2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/e87f06f1-4a3d-4152-bcc3-6f54e7e31fd5/Ge2/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 13
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 4 | 0 | 4
625 | 6 | 2 | 8
750 | 1 | 3 | 4
875 | 0 | 4 | 4
1000 | 0 | 2 | 2
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 681.03 K
Uncertainty = 39.39 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/e87f06f1-4a3d-4152-bcc3-6f54e7e31fd5/Ge2/Dir_lammps/cost_table.out
Collected 50 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 24
Total log files (incl. subruns) = 50
Total wall time = 5:32:48
Total seconds = 19968
Total GPU hours = 5.55
====================================
=== PBE correction ===
N rows with PBE energy = 16
MT_LMP = 681.0295706596088
STD_LMP = 39.39439701699511
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -4.49558163
PBE_energy_eV_per_atom = -4.36401445
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -4.41003447
PBE_energy_eV_per_atom = -4.27614533
DH_LMP_raw_PBE = 0.08554716 eV/atom
DH_LMP_PBE = 0.09435561 eV/atom
DH_PBE = 0.09667758 eV/atom
Cp_solid_PBE = -5.38294531e-05 eV/atom/K
Cp_liquid_PBE = 2.53060444e-04 eV/atom/K
Cp_avg_PBE = -8.07441797e-05 eV/atom/K
DeltaT_PBE = 109.09 K
DH_raw_PBE = 0.08786912 eV/atom
MT_PBE = 697.78879627 K
Ge2 1.0 3.4751244799999998 0.0000000000000000 2.0063646600000000 1.1583748300000001 3.2763781000000001 2.0063646600000000 0.0000000000000000 0.0000000000000000 4.0127283100000000 Ge 2 direct 0.8750000000000000 0.8750000000000000 0.8750000000000000 Ge 0.1250000000000000 0.1250000000000000 0.1250000000000000 Ge
No output files have been received yet.