Melting Temperature Fit
Download MPFit Figure
=======================================================================================================
Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces (SLUSCHI)
Developed and maintained by Qi-Jun Hong, with early research support from Axel van de Walle (2014-2020)
=======================================================================================================
Generating solid with radius = 11
*** Generate a supercell from the current unitcell ***
The supercell is:
0.0000000000000000 0.0000000000000000 -12.223907040000000
-7.8615569599999997 6.8083052600000000 0.0000000000000000
7.8615569599999988 6.8083052600000000 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
12.224 10.400 10.400 98.213 90.000 90.000
In UNIT-cell, number of atoms: 2 3 total: 5
Inverse Matrix is:
0.0000000000000000 -6.3600633124459377E-002 6.3600633124459377E-002
0.0000000000000000 7.3439715304422185E-002 7.3439715304422185E-002
-8.1806904840467431E-002 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 32 48 total: 80
POSCAR_STRCT atoms = 80
Accepted radius = 11 with 80 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/fcfbd084-527f-4d23-960d-0da1ec5abf6d/La2O3/Dir_lammps
['La', 'O']
elements: ['La', 'O']
counts: [32, 48]
solid atom IDs: 1:80
liquid atom IDs: 81:160
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 = 11967.552380
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -13571.211760
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -586.455383
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0050000000000001
==============================
Iteration 1
Current scale = 1.0050000000000001
Pressure = 24644.975200
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = 812.106637
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = 31469.656600
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = 12659.732560
New scale = 1.0350000000000001
==============================
Iteration 3
Current scale = 1.0350000000000001
Pressure = -2726.223894
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = 22590.549400
New scale = 1.0450000000000002
==============================
Iteration 2
Current scale = 1.0450000000000002
Pressure = 4580.083350
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/fcfbd084-527f-4d23-960d-0da1ec5abf6d/La2O3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/fcfbd084-527f-4d23-960d-0da1ec5abf6d/La2O3/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 = 6632.40 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6621.9712666992600
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: 1.0450000000000002
==============================
Iteration 1
Current scale = 1.0450000000000002
Pressure = 28707.831400
New scale = 1.0550000000000002
==============================
Iteration 2
Current scale = 1.0550000000000002
Pressure = 16339.878580
New scale = 1.0650000000000002
==============================
Iteration 3
Current scale = 1.0650000000000002
Pressure = 2328.590800
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/fcfbd084-527f-4d23-960d-0da1ec5abf6d/La2O3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/fcfbd084-527f-4d23-960d-0da1ec5abf6d/La2O3/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 = 10788.42 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10808.123099789522
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: 1.0450000000000002
==============================
Iteration 1
Current scale = 1.0450000000000002
Pressure = 22734.178920
New scale = 1.0550000000000002
==============================
Iteration 2
Current scale = 1.0550000000000002
Pressure = 7231.238630
New scale = 1.0650000000000002
==============================
Iteration 3
Current scale = 1.0650000000000002
Pressure = 2068.684842
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/fcfbd084-527f-4d23-960d-0da1ec5abf6d/La2O3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/fcfbd084-527f-4d23-960d-0da1ec5abf6d/La2O3/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 4
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
2400 | 0 | 1 | 1
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2049.89 K
Uncertainty = 10863.50 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2049.8939384000000 10855.076637403081
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 0 1 1
2800 0 1 1
=== 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
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.0450000000000002
==============================
Iteration 1
Current scale = 1.0450000000000002
Pressure = 5097.203852
New scale = 1.0550000000000002
==============================
Iteration 2
Current scale = 1.0550000000000002
Pressure = -4768.897190
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0550000000000002
==============================
Iteration 1
Current scale = 1.0550000000000002
Pressure = -5689.379314
Step reduced to 0.005
New scale = 1.0500000000000003
==============================
Iteration 2
Current scale = 1.0500000000000003
Pressure = 4029.264150
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0500000000000003
==============================
Iteration 1
Current scale = 1.0500000000000003
Pressure = -7840.234210
Step reduced to 0.005
New scale = 1.0450000000000004
==============================
Iteration 2
Current scale = 1.0450000000000004
Pressure = 1163.037287
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 4
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1100 ...
Using scale from current temperature folder: 1.0650000000000002
==============================
Iteration 1
Current scale = 1.0650000000000002
=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 2105.511902170695
STD_LMP = 71.89983130718981
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -7.98306680
PBE_energy_eV_per_atom = -7.98134007
N_solid_PBE = 8
SEM_lammps_solid_PBE = 5.88288817e-03 eV/atom
SEM_PBE_solid = 5.75620114e-03 eV/atom
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -7.93158047
PBE_energy_eV_per_atom = -7.93015075
N_liquid_PBE = 4
SEM_lammps_liquid_PBE = 1.86197321e-02 eV/atom
SEM_PBE_liquid = 1.81203431e-02 eV/atom
DH_LMP_raw_PBE = 0.05148633 eV/atom
DH_LMP_PBE = 0.03025280 eV/atom
DH_PBE = 0.02995580 eV/atom
STD_DH_LMP_PBE = 1.95269762e-02 eV/atom
STD_DH_PBE = 1.90126454e-02 eV/atom
COV_DH_PBE_LMP = 3.70922938e-04 (eV/atom)^2
Cp_solid_PBE = 1.42877374e-04 eV/atom/K
Cp_liquid_PBE = 8.36135417e-05 eV/atom/K
Cp_avg_PBE = 1.13245458e-04 eV/atom/K
DeltaT_PBE = 187.50 K
DH_raw_PBE = 0.05118932 eV/atom
MT_PBE = 2084.84112422 K
STD_PBE = 93.81343845 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 12
MT_LMP = 2105.511902170695
STD_LMP = 71.89983130718981
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = -7.98306680
R2SCAN_energy_eV_per_atom = -18.78116882
N_solid_R2SCAN = 8
SEM_lammps_solid_R2SCAN = 5.88288817e-03 eV/atom
SEM_R2SCAN_solid = 6.12717718e-03 eV/atom
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = -7.93158047
R2SCAN_energy_eV_per_atom = -18.72101521
N_liquid_R2SCAN = 4
SEM_lammps_liquid_R2SCAN = 1.86197321e-02 eV/atom
SEM_R2SCAN_liquid = 1.97437195e-02 eV/atom
DH_LMP_raw_R2SCAN = 0.05148633 eV/atom
DH_LMP_R2SCAN = 0.03025280 eV/atom
DH_R2SCAN = 0.03892009 eV/atom
STD_DH_LMP_R2SCAN = 1.95269762e-02 eV/atom
STD_DH_R2SCAN = 2.06726089e-02 eV/atom
COV_DH_R2SCAN_LMP = 4.01094661e-04 (eV/atom)^2
Cp_solid_R2SCAN = 1.42877374e-04 eV/atom/K
Cp_liquid_R2SCAN = 8.36135417e-05 eV/atom/K
Cp_avg_R2SCAN = 1.13245458e-04 eV/atom/K
DeltaT_R2SCAN = 187.50 K
DH_raw_R2SCAN = 0.06015361 eV/atom
MT_R2SCAN = 2708.73078468 K
STD_R2SCAN = 369.54244833 K
=== DFT corrections end ===
Pressure = -9532.758254
Step reduced to 0.005
New scale = 1.0600000000000003
==============================
Iteration 2
Current scale = 1.0600000000000003
Pressure = 9852.195600
Step reduced to 0.0025
New scale = 1.0625000000000002
==============================
Iteration 3
Current scale = 1.0625000000000002
Pressure = 1861.703080
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0625000000000002
==============================
Iteration 1
Current scale = 1.0625000000000002
Pressure = -7238.741009
Step reduced to 0.005
New scale = 1.0575000000000003
==============================
Iteration 2
Current scale = 1.0575000000000003
Pressure = -797.945828
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0575000000000003
==============================
Iteration 1
Current scale = 1.0575000000000003
Pressure = -594.168060
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/fcfbd084-527f-4d23-960d-0da1ec5abf6d/La2O3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/fcfbd084-527f-4d23-960d-0da1ec5abf6d/La2O3/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 | 3 | 1 | 4
2400 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2103.58 K
Uncertainty = 320.76 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2102.1743224250754 318.23895255962043
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 3 1 4
2400 0 4 4
2800 0 1 1
=== 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 1750.0000000000000 K
1750, 1750, 1
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1000 ...
Using closest available scale or default: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = -8577.689890
Step reduced to 0.005
New scale = 1.0400000000000005
==============================
Iteration 2
Current scale = 1.0400000000000005
Pressure = 1647.469780
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: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = 12725.725700
New scale = 1.0550000000000004
==============================
Iteration 2
Current scale = 1.0550000000000004
Pressure = -2723.201570
Converged!
Now running full trajectory...
Completed!
==============================
1750, 1750, 1
Adaptive temp step = 100
1750
Wrote /data/qhong7/qhong7/sluschi_auto/fcfbd084-527f-4d23-960d-0da1ec5abf6d/La2O3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/fcfbd084-527f-4d23-960d-0da1ec5abf6d/La2O3/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
1750 | 1 | 0 | 1
2000 | 3 | 1 | 4
220200 | 0 | 1 | 1
2400 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2047.85 K
Uncertainty = 104.30 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2047.8979268231469 103.58869786483777
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 0 4 4
2800 0 1 1
=== 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: 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: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = -7950.955132
Step reduced to 0.005
New scale = 1.0400000000000005
==============================
Iteration 2
Current scale = 1.040000000000000Pressure = 1358.755278
Converged!
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: 1.0550000000000004
==============================
Iteration 1
Current scale = 1.0550000000000004
Pressure = 13260.851600
New scale = 1.0650000000000004
==============================
Iteration 2
Current scale = 1.0650000000000004
Pressure = -8362.026431
Step reduced to 0.005
New scale = 1.0600000000000005
==============================
Iteration 3
Current scale = 1.0600000000000005
Pressure = -204.077502
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1200 ...
Using scale from current temperature folder: 1.0600000000000005
==============================
Iteration 1
Current scale = 1.0600000000000005
Pressure = 4113.223290
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1300 ...
Using scale from current temperature folder: 1.0600000000000005
==============================
Iteration 1
Current scale = 1.0600000000000005
Pressure = 3870.873530
Converged!
Now running full trajectory...
Completed!
==============================
1875, 1875, 1
Adaptive temp step = 100
1875
Wrote /data/qhong7/qhong7/sluschi_auto/fcfbd084-527f-4d23-960d-0da1ec5abf6d/La2O3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/fcfbd084-527f-4d23-960d-0da1ec5abf6d/La2O3/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
1875 | 1 | 0 | 1
2000 | 3 | 1 | 4
2200 | 1 | 3 | 4
2400 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2084.58 K
Uncertainty = 98.91 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2084.7133182073649 98.982532910782609
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 1 3 4
2400 0 4 4
2800 0 1 1
=== 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 2200.000000000000000 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 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: 1.0400000000000005
==============================
Iteration 1
Current scale = 1.0400000000000005
Pressure = 1410.226996
Converged!
Now running full trajectory..Completed!
==============================
Start running job (temp, id) 1875 1200 ...
Using scale from current temperature folder: 1.0400000000000005
==============================
Iteration 1
Current scale = 1.0400000000000005
Pressure = 9578.808513
New scale = 1.0500000000000005
==============================
Iteration 2
Current scale = 1.0500000000000005
Pressure = -8569.952344
Step reduced to 0.005
New scale = 1.0450000000000006
==============================
Iteration 3
Current scale = 1.0450000000000006
Pressure = 6085.040940
Step reduced to 0.0025
New scale = 1.0475000000000005
==============================
Iteration 4
Current scale = 1.0475000000000005
Pressure = 166.250120
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1300 ...
Using scale from current temperature folder: 1.0475000000000005
==============================
Iteration 1
Current scale = 1.0475000000000005
Pressure = -10700.989846
Step reduced to 0.005
New scale = 1.0425000000000006
==============================
Iteration 2
Current scale = 1.0425000000000006
Pressure = 5373.729260
Step reduced to 0.0025
New scale = 1.0450000000000006
==============================
Iteration 3
Current scale = 1.0450000000000006
Pressure = 8044.247130
New scale = 1.0475000000000005
==============================
Iteration 4
Current scale = 1.0475000000000005
Pressure = -8281.155050
Step reduced to 0.00125
New scale = 1.0462500000000006
==============================
Iteration 5
Current scale = 1.0462500000000006
Pressure = 3465.144402
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
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
Wrote /data/qhong7/qhong7/sluschi_auto/fcfbd084-527f-4d23-960d-0da1ec5abf6d/La2O3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/fcfbd084-527f-4d23-960d-0da1ec5abf6d/La2O3/Dir_lammps/summary.out
Collected 21 folders
Wrote phase_pred.csv
Label counts:
solid = 12
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
1875 | 4 | 0 | 4
2000 | 3 | 1 | 4
2200 | 1 | 3 | 4
2400 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2105.75 K
Uncertainty = 71.97 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2105.5200711561838 71.860550003616282
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 1 3 4
2400 0 4 4
2800 0 1 1
current fit
1 2105.5200711561838 71.860550003616282
possibilities:
current fit
1 2106.0039726812693 71.522254290916564
possibilities:
MP accuracy achieved. Stopping code...
summary.out
======================================================================================================================================================
folder poteng [eV/atom] kineng [eV/atom] temp [K] volume [Ang^3/atom] press [bar] energy_slope energy_dir diffusion [cm^2/s] spg
------ ---------------- ---------------- ----------- ------------------- ------------ ------------ ---------- ------------------ ------
1000/1 -8.216226 0.127244 990.590215 17.540792 663.644416 0.00000083 up 1.570e-07 P1 (1)
1500/1 -8.137488 0.192632 1499.641175 17.949555 6403.536352 -0.00000786 down 4.420e-08 P1 (1)
1750/1 -8.031310 0.227770 1773.189250 19.290221 -215.147546 0.00000497 up 1.310e-07 P1 (1)
1875/1 -8.011394 0.243148 1892.907200 19.485072 -708.546955 0.00000408 up 7.950e-07 P1 (1)
1875/2 -7.969590 0.239010 1860.692090 19.852457 -5925.389311 0.00000253 up 2.860e-06 P1 (1)
1875/3 -8.007085 0.237246 1846.958265 19.435565 3133.775269 -0.00000117 down 1.030e-06 P1 (1)
1875/4 -8.004949 0.241951 1883.584930 19.247592 -4284.595725 -0.00000155 down 2.690e-07 P1 (1)
2000/1 -7.999885 0.260248 2026.031370 20.201806 2324.947887 -0.00000701 down 1.160e-06 P1 (1)
2000/2 -7.981215 0.256381 1995.924325 19.177262 1266.373226 -0.00000054 down 5.080e-07 P1 (1)
2000/3 -7.985723 0.255760 1991.090765 19.638832 -503.426703 -0.00000167 down 9.160e-08 P1 (1)
2000/4 -7.946852 0.253648 1974.644915 20.146939 2943.863325 0.00000157 up 3.090e-06 P1 (1)
2200/1 -7.938526 0.281462 2191.178625 20.003789 4404.539755 -0.00000462 down 5.990e-06 P1 (1)
2200/2 -7.915645 0.280994 2187.532920 19.959714 -6275.643676 -0.00000372 down 3.710e-07 P1 (1)
2200/3 -7.880539 0.279155 2173.220755 20.577981 4131.582562 -0.00000090 down 2.040e-05 P1 (1)
2200/4 -7.884027 0.285583 2223.263825 20.372098 637.599215 0.00000429 up 9.550e-06 P1 (1)
2400/1 -7.841577 0.312980 2436.544770 21.017975 -656.453438 0.00000150 up 7.110e-06 P1 (1)
2400/2 -7.829729 0.309278 2407.728460 21.007528 6027.997607 0.00000292 up 3.210e-05 P1 (1)
2400/3 -7.833610 0.305948 2381.804720 20.755809 609.793364 0.00000491 up 2.870e-05 P1 (1)
2400/4 -7.839861 0.306090 2382.912355 20.711133 1458.322352 0.00000610 up 3.470e-05 P1 (1)
2800/1 -7.736724 0.358056 2787.461150 21.491149 9134.407951 0.00000448 up 5.640e-05 P1 (1)
500/1 -8.307166 0.063924 497.647442 16.992347 -1879.135460 0.00000057 up 2.990e-08 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/fcfbd084-527f-4d23-960d-0da1ec5abf6d/La2O3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/fcfbd084-527f-4d23-960d-0da1ec5abf6d/La2O3/Dir_lammps/summary.out
Collected 21 folders
Wrote phase_pred.csv
Label counts:
solid = 12
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
1875 | 4 | 0 | 4
2000 | 3 | 1 | 4
2200 | 1 | 3 | 4
2400 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2105.51 K
Uncertainty = 71.90 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/fcfbd084-527f-4d23-960d-0da1ec5abf6d/La2O3/Dir_lammps/cost_table.out
Collected 70 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 21
Total log files (incl. subruns) = 70
Total wall time = 2:19:43
Total seconds = 8383
Total GPU hours = 2.33
====================================
La2 O3 1.0 3.9307784799999999 0.0000000000000000 0.0000000000000000 -1.9653892399999999 3.4041526300000000 0.0000000000000000 -0.0000000000000000 0.0000000000000000 6.1119535200000001 La O 2 3 direct 0.6666670000000000 0.3333330000000000 0.7537643200000000 La 0.3333330000000000 0.6666670000000000 0.2462356800000000 La 0.6666670000000000 0.3333330000000000 0.3541093500000000 O 0.3333330000000000 0.6666670000000000 0.6458906500000000 O -0.0000000000000000 -0.0000000000000000 -0.0000000000000000 O
No output files have been received yet.