Melting Temperature Fit
Download MPFit Figure
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Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces (SLUSCHI)
Developed and maintained by Qi-Jun Hong, with early research support from Axel van de Walle (2014-2020)
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Generating solid with radius = 11
*** Generate a supercell from the current unitcell ***
The supercell is:
0.0000000000000000 7.1835474599999998 -7.1900451800000003
0.0000000000000000 7.1835474599999998 7.1900451800000003
10.067616920000001 0.0000000000000000 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.164 10.164 10.068 90.000 90.000 90.052
In UNIT-cell, number of atoms: 2 total: 2
Inverse Matrix is:
0.0000000000000000 -0.0000000000000000 9.9328372140723042E-002
6.9603493647691445E-002 6.9603493647691445E-002 -0.0000000000000000
-6.9540592233107490E-002 6.9540592233107490E-002 0.0000000000000000
In SUPER-cell, number of atoms: 16 total: 16
POSCAR_STRCT atoms = 16
Too few atoms: 16 < 50. Increasing radius from 11 to 12
Generating solid with radius = 12
*** Generate a supercell from the current unitcell ***
The supercell is:
0.0000000000000000 0.0000000000000000 14.380090360000001
7.5507126900000010 10.775321190000000 0.0000000000000000
-10.067616920000001 7.1835474599999998 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
14.380 13.158 12.368 89.512 90.000 90.000
In UNIT-cell, number of atoms: 2 total: 2
Inverse Matrix is:
0.0000000000000000 4.4145943173654681E-002 -6.6218914760482028E-002
-0.0000000000000000 6.1869772131281281E-002 4.6402329098460961E-002
6.9540592233107490E-002 -0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 36 total: 36
POSCAR_STRCT atoms = 36
Too few atoms: 36 < 50. Increasing radius from 12 to 13
Generating solid with radius = 13
*** Generate a supercell from the current unitcell ***
The supercell is:
0.0000000000000000 0.0000000000000000 14.380090360000001
7.5507126900000010 10.775321190000000 0.0000000000000000
-10.067616920000001 7.1835474599999998 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
14.380 13.158 12.368 89.512 90.000 90.000
In UNIT-cell, number of atoms: 2 total: 2
Inverse Matrix is:
0.0000000000000000 4.4145943173654681E-002 -6.6218914760482028E-002
-0.0000000000000000 6.1869772131281281E-002 4.6402329098460961E-002
6.9540592233107490E-002 -0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 36 total: 36
POSCAR_STRCT atoms = 36
Too few atoms: 36 < 50. Increasing radius from 13 to 14
Generating solid with radius = 14
*** Generate a supercell from the current unitcell ***
The supercell is:
0.0000000000000000 0.0000000000000000 -14.380090360000001
0.0000000000000000 14.367094920000000 0.0000000000000000
15.101425380000002 0.0000000000000000 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
14.380 14.367 15.101 90.000 90.000 90.000
In UNIT-cell, number of atoms: 2 total: 2
Inverse Matrix is:
0.0000000000000000 -0.0000000000000000 6.6218914760482014E-002
0.0000000000000000 6.9603493647691445E-002 -0.0000000000000000
-6.9540592233107490E-002 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 48 total: 48
POSCAR_STRCT atoms = 48
Too few atoms: 48 < 50. Increasing radius from 14 to 15
Generating solid with radius = 15
*** Generate a supercell from the current unitcell ***
The supercell is:
0.0000000000000000 0.0000000000000000 -14.380090360000001
0.0000000000000000 14.367094920000000 0.0000000000000000
15.101425380000002 0.0000000000000000 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
14.380 14.367 15.101 90.000 90.000 90.000
In UNIT-cell, number of atoms: 2 total: 2
Inverse Matrix is:
0.0000000000000000 -0.0000000000000000 6.6218914760482014E-002
0.0000000000000000 6.9603493647691445E-002 -0.0000000000000000
-6.9540592233107490E-002 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 48 total: 48
POSCAR_STRCT atoms = 48
Too few atoms: 48 < 50. Increasing radius from 15 to 16
Generating solid with radius = 16
*** Generate a supercell from the current unitcell ***
The supercell is:
0.0000000000000000 14.367094920000000 7.1900451800000003
0.0000000000000000 -7.1835474599999998 14.380090360000001
15.101425380000002 0.0000000000000000 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
16.066 16.075 15.101 90.000 90.000 89.959
In UNIT-cell, number of atoms: 2 total: 2
Inverse Matrix is:
-0.0000000000000000 0.0000000000000000 6.6218914760482014E-002
5.5682794918153151E-002 -2.7841397459076576E-002 0.0000000000000000
2.7816236893242998E-002 5.5632473786485996E-002 -0.0000000000000000
In SUPER-cell, number of atoms: 60 total: 60
POSCAR_STRCT atoms = 60
Accepted radius = 16 with 60 atoms
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/data/qhong7/qhong7/sluschi_auto/df94d214-fccc-4eb9-9a6e-93dec9d7dcf8/Ba2/Dir_lammps
['Ba']
elements: ['Ba']
counts: [60]
solid atom IDs: 1:60
liquid atom IDs: 61:120
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 = 3668.642980
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 = 7528.741590
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 6118.387850
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 4619.237410
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 6936.689360
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = 5830.648840
New scale = 1.04
==============================
Iteration 3
Current scale = 1.04
Pressure = 4728.158346
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 6913.525159
New scale = 1.05
==============================
Iteration 2
Current scale = 1.05
Pressure = 6236.804806
New scale = 1.06
==============================
Iteration 3
Current scale = 1.06
Pressure = 5076.874501
New scale = 1.07
==============================
Iteration 4
Current scale = 1.07
Pressure = 4720.148276
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/df94d214-fccc-4eb9-9a6e-93dec9d7dcf8/Ba2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/df94d214-fccc-4eb9-9a6e-93dec9d7dcf8/Ba2/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 0
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 0.00 K
Uncertainty = 2284.99 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 0.0000000000000000 2283.3009796644596
500 0 1 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 250.0 K
250, 250, 1
Adaptive temp step = 100
250
Start running job (temp, id) 250 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 428.797590
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/df94d214-fccc-4eb9-9a6e-93dec9d7dcf8/Ba2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/df94d214-fccc-4eb9-9a6e-93dec9d7dcf8/Ba2/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 1
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 1 | 0 | 1
500 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 252.43 K
Uncertainty = 2088.23 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 252.43026114099999 2084.4576641232511
250 1 0 1
500 0 1 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 375.00000000000000 K
375, 375, 1
Adaptive temp step = 100
375
Start running job (temp, id) 375 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 3241.388590
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/df94d214-fccc-4eb9-9a6e-93dec9d7dcf8/Ba2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/df94d214-fccc-4eb9-9a6e-93dec9d7dcf8/Ba2/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
---------------------------------------------
250 | 1 | 0 | 1
375 | 1 | 0 | 1
500 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 377.56 K
Uncertainty = 1736.96 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 377.55775199999999 1739.5872922845906
250 1 0 1
375 1 0 1
500 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 375.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
375, 375, 4
Adaptive temp step = 100
375
Start running job (temp, id) 375 1100 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 3375.251660
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 375 1200 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 3626.477500
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 375 1300 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 4049.145260
Converged!
Now running full trajectory...
Completed!
==============================
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 = 4308.147040
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 = 4255.148630
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 = 4589.533700
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/df94d214-fccc-4eb9-9a6e-93dec9d7dcf8/Ba2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/df94d214-fccc-4eb9-9a6e-93dec9d7dcf8/Ba2/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 8
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 1 | 0 | 1
375 | 3 | 1 | 4
500 | 0 | 4 | 4
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 395.18 K
Uncertainty = 56.43 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 395.11465461401178 55.888634286689779
250 1 0 1
375 3 1 4
500 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 250.00000000000000 K
next job: 4 MD duplicate(s) at 375.00000000000000 K
next job: 4 MD duplicate(s) at 375.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 250.00000000000000 K
next job: 4 MD duplicate(s) at 375.00000000000000 K
250, 250, 4
Adaptive temp step = 100
250
Start running job (temp, id) 250 1100 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 248.733429
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 250 1200 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 242.861576
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 250 1300 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 91.306683
Converged!
Now running full trajectory...
Completed!
==============================
375, 375, 4
Adaptive temp step = 100
375
375, 375, 4
Adaptive temp step = 100
375
500, 500, 4
Adaptive temp step = 100
500
250, 250, 4
Adaptive temp step = 100
250
375, 375, 4
Adaptive temp step = 100
375
Wrote /data/qhong7/qhong7/sluschi_auto/df94d214-fccc-4eb9-9a6e-93dec9d7dcf8/Ba2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/df94d214-fccc-4eb9-9a6e-93dec9d7dcf8/Ba2/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 8
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 4 | 0 | 4
375 | 3 | 1 | 4
500 | 0 | 4 | 4
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 399.83 K
Uncertainty = 38.62 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 399.70499274681464 38.690180465815935
250 4 0 4
375 3 1 4
500 0 4 4
1000 0 1 1
1500 0 1 1
2000 0 1 1
current fit
1 399.70499274681464 38.690180465815935
possibilities:
current fit
0 399.70499274681464 38.690180465815935
possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 250.00000000000000 K
next job: 4 MD duplicate(s) at 375.00000000000000 K
next job: 4 MD duplicate(s) at 375.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 437.50000000000000 K
next job: 8 MD duplicate(s) at 375.00000000000000 K
250, 250, 4
Adaptive temp step = 100
250
375, 375, 4
Adaptive temp step = 100
375
375, 375, 4
Adaptive temp step = 100
375
500, 500, 4
Adaptive temp step = 100
500
437, 437, 4
Adaptive temp step = 100
437
Start running job (temp, id) 437 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 3779.750870
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 437 1100 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 3959.477510
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 437 1200 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 3626.600690
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 437 1300 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 3604.415240
Converged!
Now running full trajectory...
Completed!
==============================
375, 375, 8
Adaptive temp step = 100
375
Start running job (temp, id) 375 1400 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 3789.575510
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 375 1500 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 3011.970900
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 375 1600 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 3361.956850
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 375 1700 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 3507.910300
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/df94d214-fccc-4eb9-9a6e-93dec9d7dcf8/Ba2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/df94d214-fccc-4eb9-9a6e-93dec9d7dcf8/Ba2/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 13
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 4 | 0 | 4
375 | 5 | 3 | 8
437 | 1 | 3 | 4
500 | 0 | 4 | 4
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 389.67 K
Uncertainty = 30.01 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 389.69331151656775 30.003385252040733
250 4 0 4
375 5 3 8
437 1 3 4
500 0 4 4
1000 0 1 1
1500 0 1 1
2000 0 1 1
current fit
1 389.69331151656775 30.003385252040733
possibilities:
current fit
1 389.54322733498151 30.156025980838894
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 -1.686157 0.126339 985.617275 81.939763 1758.740806 0.00000269 up 6.920e-05 P1 (1)
1500/1 -1.612955 0.188348 1469.368020 87.609449 4102.299425 0.00000271 up 1.350e-04 P1 (1)
2000/1 -1.566146 0.255927 1996.575440 94.529960 5254.819560 0.00000103 up 1.970e-04 P1 (1)
250/1 -1.837091 0.032032 249.893866 65.287574 133.583723 -0.00000147 down 4.560e-07 P1 (1)
250/2 -1.837164 0.032295 251.941692 64.605498 266.075451 -0.00000034 down 1.510e-07 P1 (1)
250/3 -1.836619 0.031914 248.969702 64.856637 20.096197 -0.00000032 down 5.890e-07 P1 (1)
250/4 -1.835177 0.031885 248.745171 64.938140 -132.499129 -0.00000029 down 4.990e-07 P1 (1)
375/1 -1.806146 0.047936 373.963076 66.001628 80.913297 -0.00000007 down 7.980e-07 P1 (1)
375/2 -1.801787 0.048550 378.756102 70.551663 -329.223943 -0.00000058 down 5.410e-06 P1 (1)
375/3 -1.794865 0.048468 378.112659 72.258933 -1327.491464 0.00000046 up 1.050e-06 P1 (1)
375/4 -1.797988 0.048266 376.542611 71.228966 -316.168837 -0.00000012 down 2.380e-06 P1 (1)
375/5 -1.799253 0.048420 377.738757 70.431107 -54.638208 -0.00000038 down 1.680e-07 P1 (1)
375/6 -1.800302 0.048399 377.578758 68.941454 -648.626331 0.00000022 up 3.480e-06 P1 (1)
375/7 -1.789937 0.048009 374.533628 70.637915 -468.059291 0.00000116 up 2.360e-06 P1 (1)
375/8 -1.794059 0.047876 373.494646 69.929612 -505.522732 0.00000097 up 4.870e-06 P1 (1)
437/1 -1.789744 0.056205 438.474222 70.507021 -1273.915376 0.00000069 up 1.220e-06 P1 (1)
437/2 -1.780026 0.055549 433.356530 72.460704 -597.080864 0.00000102 up 3.400e-06 P1 (1)
437/3 -1.781492 0.055358 431.865025 73.073591 -563.106998 0.00000150 up 4.700e-06 P1 (1)
437/4 -1.779471 0.055956 436.531540 73.406316 -1074.103059 0.00000200 up 4.580e-06 P1 (1)
500/1 -1.768665 0.063854 498.147666 72.376903 -653.960454 0.00000188 up 9.160e-06 P1 (1)
500/2 -1.763609 0.063330 494.057072 74.335895 -550.952746 0.00000289 up 5.430e-06 P1 (1)
500/3 -1.768043 0.063533 495.646260 73.392497 -166.788281 0.00000193 up 5.080e-06 P1 (1)
500/4 -1.761491 0.063537 495.675366 75.498064 -282.990182 0.00000264 up 7.150e-06 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/df94d214-fccc-4eb9-9a6e-93dec9d7dcf8/Ba2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/df94d214-fccc-4eb9-9a6e-93dec9d7dcf8/Ba2/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 13
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 4 | 0 | 4
375 | 5 | 3 | 8
437 | 1 | 3 | 4
500 | 0 | 4 | 4
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 389.75 K
Uncertainty = 30.18 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/df94d214-fccc-4eb9-9a6e-93dec9d7dcf8/Ba2/Dir_lammps/cost_table.out
Collected 53 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 23
Total log files (incl. subruns) = 53
Total wall time = 2:06:49
Total seconds = 7609
Total GPU hours = 2.11
====================================
=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 389.75362537860184
STD_LMP = 30.176692568038284
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -1.79994718
PBE_energy_eV_per_atom = -1.74544105
N_solid_PBE = 5
SEM_lammps_solid_PBE = 2.37063228e-03 eV/atom
SEM_PBE_solid = 1.07994907e-02 eV/atom
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -1.80124239
PBE_energy_eV_per_atom = -1.75341796
N_liquid_PBE = 3
SEM_lammps_liquid_PBE = 4.12647019e-03 eV/atom
SEM_PBE_liquid = 1.16103095e-02 eV/atom
DH_LMP_raw_PBE = -0.00129521 eV/atom
DH_LMP_PBE = -0.00129521 eV/atom
DH_PBE = -0.00797691 eV/atom
STD_DH_LMP_PBE = 4.75895510e-03 eV/atom
STD_DH_PBE = 1.58564904e-02 eV/atom
COV_DH_PBE_LMP = 4.10421239e-05 (eV/atom)^2
DH_raw_PBE = -0.00797691 eV/atom
MT_PBE = 2400.41355537 K
STD_PBE = 7403.57316287 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 389.75362537860184
STD_LMP = 30.176692568038284
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = -1.79994718
R2SCAN_energy_eV_per_atom = -26.23789035
N_solid_R2SCAN = 5
SEM_lammps_solid_R2SCAN = 2.37063228e-03 eV/atom
SEM_R2SCAN_solid = 1.10669332e-02 eV/atom
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = -1.80124239
R2SCAN_energy_eV_per_atom = -26.24681151
N_liquid_R2SCAN = 3
SEM_lammps_liquid_R2SCAN = 4.12647019e-03 eV/atom
SEM_R2SCAN_liquid = 1.26214664e-02 eV/atom
DH_LMP_raw_R2SCAN = -0.00129521 eV/atom
DH_LMP_R2SCAN = -0.00129521 eV/atom
DH_R2SCAN = -0.00892115 eV/atom
STD_DH_LMP_R2SCAN = 4.75895510e-03 eV/atom
STD_DH_R2SCAN = 1.67862570e-02 eV/atom
COV_DH_R2SCAN_LMP = 3.75885844e-05 (eV/atom)^2
DH_raw_R2SCAN = -0.00892115 eV/atom
MT_R2SCAN = 2684.55650835 K
STD_R2SCAN = 8715.79853299 K
=== DFT corrections end ===
Ba2 1.0 2.5169042300000002 -3.5917737299999999 0.0000000000000000 2.5169042300000002 3.5917737299999999 0.0000000000000000 0.0000000000000000 0.0000000000000000 7.1900451800000003 Ba 2 direct 0.2532260300000000 0.2532260300000000 0.2500000000000000 Ba 0.7467739700000000 0.7467739700000000 0.7500000000000000 Ba
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