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)
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Generating solid with radius = 11
*** Generate a supercell from the current unitcell ***
The supercell is:
0.0000000000000000 -13.405420303400000 0.0000000000000000
-6.1461700513000004 0.0000000000000000 7.9841929782000003
-8.0175500795999994 0.0000000000000000 -7.9841929782000003
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
13.405 10.076 11.315 97.292 90.000 90.000
In UNIT-cell, number of atoms: 4 12 36 total: 52
Inverse Matrix is:
-0.0000000000000000 -7.0602920049116891E-002 -7.0602920049116891E-002
-7.4596691291087022E-002 0.0000000000000000 -0.0000000000000000
0.0000000000000000 7.0897891471982638E-002 -5.4349582221400641E-002
In SUPER-cell, number of atoms: 8 24 72 total: 104
POSCAR_STRCT atoms = 104
Accepted radius = 11 with 104 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/a21549ea-6050-4151-9048-015f7bca5cbd/Y4P12O36/Dir_lammps
['Y', 'P', 'O']
elements: ['Y', 'P', 'O']
counts: [8, 24, 72]
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 = 17844.675800
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 2670.469500
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 6147.498618
New scale = 1.02
==============================
Iteration 2
Current scale = 1.02
Pressure = -10499.732010
Step reduced to 0.005
New scale = 1.0150000000000001
==============================
Iteration 3
Current scale = 1.0150000000000001
Pressure = -3848.204570
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 = 5224.081720
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = -11909.072126
Step reduced to 0.005
New scale = 1.0200000000000002
==============================
Iteration 3
Current scale = 1.0200000000000002
Pressure = -3413.241400
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 7001.536270
New scale = 1.0300000000000002
==============================
Iteration 2
Current scale = 1.0300000000000002
Pressure = 3718.184765
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/a21549ea-6050-4151-9048-015f7bca5cbd/Y4P12O36/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/a21549ea-6050-4151-9048-015f7bca5cbd/Y4P12O36/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 = 6617.44 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6631.4735330096364
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: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 17629.847600
New scale = 1.0400000000000003
==============================
Iteration 2
Current scale = 1.0400000000000003
Pressure = 13844.517060
New scale = 1.0500000000000003
==============================
Iteration 3
Current scale = 1.0500000000000003
Pressure = 9375.973880
New scale = 1.0600000000000003
==============================
Iteration 4
Current scale = 1.0600000000000003
Pressure = 7959.606850
New scale = 1.0700000000000003
==============================
Iteration 5
Current scale = 1.0700000000000003
Pressure = 5630.510070
New scale = 1.0800000000000003
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/a21549ea-6050-4151-9048-015f7bca5cbd/Y4P12O36/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/a21549ea-6050-4151-9048-015f7bca5cbd/Y4P12O36/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 = 10788.04 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10809.276440547310
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: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 16544.356780
New scale = 1.0400000000000003
==============================
Iteration 2
Current scale = 1.0400000000000003
Pressure = 9683.978590
New scale = 1.0500000000000003
==============================
Iteration 3
Current scale = 1.0500000000000003
Pressure = 2422.419300
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/a21549ea-6050-4151-9048-015f7bca5cbd/Y4P12O36/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/a21549ea-6050-4151-9048-015f7bca5cbd/Y4P12O36/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 = 10879.35 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2049.8939384000000 10864.297862100064
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: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = -2370.785222
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = -5170.414480
Step reduced to 0.005
New scale = 1.0250000000000004
==============================
Iteration 2
Current scale = 1.0250000000000004
Pressure = 6252.119050
Step reduced to 0.0025
New scale = 1.0275000000000003
==============================
Iteration 3
Current scale = 1.0275000000000003
Pressure = -1135.565721
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = -6124.222620
Step reduced to 0.005
New scale = 1.0225000000000004
==============================
Iteration 2
Current scale = 1.0225000000000004
Pressure = 7623.834160
Step reduced to 0.0025
New scale = 1.0250000000000004
==============================
Iteration 3
Current scale = 1.0250000000000004
Pressure = 4672.879380
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: 1.0500000000000003
==============================
Iteration 1
Current scale = 1.0500000000000003
Pressure = 5824.223700
New scale = 1.0600000000000003
==============================
Iteration 2
Current scale = 1.0600000000000003
Pressure = -6711.701536
Step reduced to 0.005
New scale = 1.0550000000000004
==============================
Iteration 3
Current scale = 1.0550000000000004
Pressure = -5503.414491
New scale = 1.0500000000000005
==============================
Iteration 4
Current scale = 1.0500000000000005
Pressure = 1135.406660
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0500000000000005
==============================
Iteration 1
Current scale = 1.0500000000000005
Pressure = 5982.309770
New scale = 1.0600000000000005
==============================
Iteration 2
Current scale = 1.0600000000000005
Pressure = -2736.233685
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0600000000000005
==============================
Iteration 1
Current scale = 1.0600000000000005
Pressure = -10242.841400
Step reduced to 0.005
New scale = 1.0550000000000006
==============================
Iteration 2
Current scale = 1.0550000000000006
Pressure = -2873.883290
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/a21549ea-6050-4151-9048-015f7bca5cbd/Y4P12O36/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/a21549ea-6050-4151-9048-015f7bca5cbd/Y4P12O36/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 | 2 | 2 | 4
2400 | 1 | 3 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2039.59 K
Uncertainty = 10631.62 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2039.5925144000000 10634.117267837899
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 2 2 4
2400 1 3 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 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: 1.0250000000000004
==============================
Iteration 1
Current scale = 1.0250000000000004
Pressure = -12349.700820
Step reduced to 0.005
New scale = 1.0200000000000005
==============================
Iteration 2
Current scale = 1.0200000000000005
Pressure = -1936.454479
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: 1.0250000000000004
==============================
Iteration 1
Current scale = 1.0250000000000004
Pressure = 6000.284780
New scale = 1.0350000000000004
==============================
Iteration 2
Current scale = 1.0350000000000004
Pressure = 1342.748056
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: 1.0550000000000006
==============================
Iteration 1
Current scale = 1.0550000000000006
Pressure = 2759.752760
Converged!
Now running full trajectory...
Completed!
==============================
1750, 1750, 1
Adaptive temp step = 100
1750
Wrote /data/qhong7/qhong7/sluschi_auto/a21549ea-6050-4151-9048-015f7bca5cbd/Y4P12O36/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/a21549ea-6050-4151-9048-015f7bca5cbd/Y4P12O36/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
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 1 | 0 | 1
2000 | 2 | 2 | 4
2200 | 0 | 1 | 1
2400 | 1 | 3 | 4
2600 | 0 | 1 | 1
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2020.02 K
Uncertainty = 10642.06 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2020.0198088000006 10646.459159688489
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
2000 2 2 4
2200 0 1 1
2400 1 3 4
2600 0 1 1
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: 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: 1.0250000000000004
==============================
Iteration 1
Current scale = 1.0250000000000004
Pressure = -11009.994880
Step reduced to 0.005
New scale = 1.0200000000000005
==============================
Iteration 2
Current scale = 1.0200000000000005
Pressure = -8369.183600
New scale = 1.0150000000000006
==============================
Iteration 3
Current scale = 1.0150000000000006
Pressure = 1193.506800
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: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = 1039.536710
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1200 ...
Using scale from current temperature folder: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = 8706.200830
New scale = 1.0450000000000004
==============================
Iteration 2
Current scale = 1.0450000000000004
Pressure = -665.139600
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1300 ...
Using scale from current temperature folder: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = -204.059464
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: 1.0550000000000006
==============================
Iteration 1
Current scale = 1.0550000000000006
Pressure = -998.348687
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1200 ...
Using scale from current temperature folder: 1.0550000000000006
==============================
Iteration 1
Current scale = 1.0550000000000006
Pressure = 123.086324
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1300 ...
Using scale from current temperature folder: 1.0550000000000006
==============================
Iteration 1
Current scale = 1.0550000000000006
Pressure = 2826.439640
Converged!
Now running full trajectory...
Completed!
==============================
1875, 1875, 1
Adaptive temp step = 100
1875
Wrote /data/qhong7/qhong7/sluschi_auto/a21549ea-6050-4151-9048-015f7bca5cbd/Y4P12O36/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/a21549ea-6050-4151-9048-015f7bca5cbd/Y4P12O36/Dir_lammps/summary.out
Collected 22 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 14
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 | 2 | 2 | 4
2200 | 0 | 4 | 4
2400 | 1 | 3 | 4
2600 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1957.51 K
Uncertainty = 164.15 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1956.9128561901045 164.57011499588438
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 1 0 1
2000 2 2 4
2200 0 4 4
2400 1 3 4
2600 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 2200.0000000000000 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: 1.0150000000000006
==============================
Iteration 1
Current scale = 1.0150000000000006
Pressure = 10792.362520
New scale = 1.0250000000000006
==============================
Iteration 2
Current scale = 1.0250000000000006
Pressure = -9795.449750
Step reduced to 0.005
New scale = 1.0200000000000007
==============================
Iteration 3
Current scale = 1.0200000000000007
Pressure = 3963.691965
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1200 ...
Using scale from current temperature folder: 1.0200000000000007
==============================
Iteration 1
Current scale = 1.0200000000000007
Pressure = -4142.613431
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1300 ...
Using scale from current temperature folder: 1.0200000000000007
==============================
Iteration 1
Current scale = 1.0200000000000007
Pressure = 6038.260670
New scale = 1.0300000000000007
==============================
Iteration 2
Current scale = 1.0300000000000007
Pressure = -13409.309680
Step reduced to 0.005
New scale = 1.0250000000000008
==============================
Iteration 3
Current scale = 1.0250000000000008
Pressure = 3646.399060
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
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 /data/qhong7/qhong7/sluschi_auto/a21549ea-6050-4151-9048-015f7bca5cbd/Y4P12O36/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/a21549ea-6050-4151-9048-015f7bca5cbd/Y4P12O36/Dir_lammps/summary.out
Collected 25 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 14
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 | 2 | 2 | 4
2200 | 0 | 4 | 4
2400 | 1 | 3 | 4
2600 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2044.06 K
Uncertainty = 88.77 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.1740357036376 88.451823441697798
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 4 0 4
2000 2 2 4
2200 0 4 4
2400 1 3 4
2600 0 4 4
2800 0 1 1
current fit
1 2044.1740357036376 88.451823441697798
possibilities:
current fit
1 2044.5649889221168 87.909061742923896
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 -7.575360 0.128643 1000.036729 15.605605 3665.031649 0.00000028 up 9.400e-08 P1 (1)
1500/1 -7.506836 0.192513 1496.538785 15.601119 5863.662975 -0.00000061 down 7.190e-08 P1 (1)
1750/1 -7.429649 0.224187 1742.762750 15.731829 1402.816535 -0.00000077 down 4.120e-09 P1 (1)
1875/1 -7.364781 0.239950 1865.303260 16.224406 149.007570 0.00000016 up 5.100e-07 P1 (1)
1875/2 -7.357156 0.238923 1857.316195 16.360882 -2326.816963 0.00000171 up 8.220e-07 P1 (1)
1875/3 -7.391689 0.242352 1883.971885 16.154943 -3942.119885 -0.00000610 down 6.500e-07 P1 (1)
1875/4 -7.419161 0.240931 1872.931085 15.993407 2899.575635 -0.00000561 down 5.730e-07 P1 (1)
2000/1 -7.351837 0.252232 1960.780105 16.503733 233.349781 0.00000098 up 2.370e-06 P1 (1)
2000/2 -7.312881 0.256238 1991.922940 17.066896 -1859.114175 -0.00000079 down 1.990e-06 P1 (1)
2000/3 -7.298797 0.257121 1998.785810 17.084154 -799.942508 -0.00000169 down 4.740e-06 P1 (1)
2000/4 -7.283680 0.256391 1993.108190 17.121860 3248.392545 -0.00000454 down 7.560e-06 P1 (1)
2200/1 -7.263639 0.285360 2218.306095 17.353221 968.225364 -0.00000094 down 1.280e-05 P1 (1)
2200/2 -7.249301 0.283210 2201.595280 17.440224 2477.426011 0.00000115 up 2.240e-05 P1 (1)
2200/3 -7.264455 0.284467 2211.363385 17.503461 -2798.572000 -0.00000019 down 1.030e-05 P1 (1)
2200/4 -7.259879 0.284150 2208.898440 17.603727 -1947.751504 -0.00001077 down 5.960e-06 P1 (1)
2400/1 -7.207178 0.306430 2382.101030 18.117285 8.660040 -0.00000312 down 2.730e-05 P1 (1)
2400/2 -7.168992 0.305089 2371.674100 17.934613 -3527.972556 0.00000590 up 4.980e-05 P1 (1)
2400/3 -7.184323 0.308624 2399.154825 18.877802 3195.574358 -0.00000620 down 3.820e-06 P1 (1)
2400/4 -7.133580 0.307265 2388.586080 18.525279 5143.443304 -0.00000108 down 2.380e-06 P1 (1)
2600/1 -7.101166 0.332145 2581.998270 18.705317 4480.371331 0.00000170 up 2.030e-05 P1 (1)
2600/2 -7.109690 0.335475 2607.886090 18.749205 6771.176376 -0.00000424 down 5.930e-05 P1 (1)
2600/3 -7.102748 0.334974 2603.991150 18.789161 2726.336350 -0.00000692 down 5.510e-06 P1 (1)
2600/4 -7.095728 0.336903 2618.983120 18.554428 4094.548278 0.00000173 up 1.040e-05 P1 (1)
2800/1 -7.014173 0.354584 2756.433175 19.992046 5132.486126 -0.00000310 down 9.920e-05 P1 (1)
500/1 -7.641330 0.065320 507.778289 15.664414 386.263561 -0.00000030 down 1.060e-07 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/a21549ea-6050-4151-9048-015f7bca5cbd/Y4P12O36/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/a21549ea-6050-4151-9048-015f7bca5cbd/Y4P12O36/Dir_lammps/summary.out
Collected 25 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 14
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 | 2 | 2 | 4
2200 | 0 | 4 | 4
2400 | 1 | 3 | 4
2600 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2044.26 K
Uncertainty = 88.18 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/a21549ea-6050-4151-9048-015f7bca5cbd/Y4P12O36/Dir_lammps/cost_table.out
Collected 80 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 25
Total log files (incl. subruns) = 80
Total wall time = 12:37:27
Total seconds = 45447
Total GPU hours = 12.62
====================================
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 2044.2640898846087
STD_LMP = 88.17735454540964
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -7.36222083
PBE_energy_eV_per_atom = -7.37295682
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -7.26433950
PBE_energy_eV_per_atom = -7.26996400
DH_LMP_raw_PBE = 0.09788133 eV/atom
DH_LMP_PBE = 0.03144009 eV/atom
DH_PBE = 0.03655157 eV/atom
Cp_solid_PBE = 2.55967490e-04 eV/atom/K
Cp_liquid_PBE = 3.57336298e-04 eV/atom/K
Cp_avg_PBE = 3.06651894e-04 eV/atom/K
DeltaT_PBE = 216.67 K
DH_raw_PBE = 0.10299282 eV/atom
MT_PBE = 2376.61775952 K
Yttrium catena-tris(phosphate(V)) - beta
1.0
14.1637201309 0.0000000000 0.0000000000
0.0000000000 6.7027101517 0.0000000000
-6.1461700513 0.0000000000 7.9841929782
Y P O
4 12 36
Direct
0.552900016 0.247600004 0.753000021
0.552900016 0.752399981 0.253000021
0.052900016 0.747600019 0.753000021
0.052900016 0.252399981 0.253000021
0.705399990 0.101199999 0.588999987
0.705399990 0.898800015 0.088999987
0.205399990 0.601199985 0.588999987
0.205399990 0.398800015 0.088999987
0.798200011 0.419499993 0.492199987
0.798200011 0.580500007 0.992200017
0.298200011 0.919499993 0.492199987
0.298200011 0.080500007 0.992200017
0.898400009 0.099500000 0.409999996
0.898400009 0.900500000 0.909999967
0.398400009 0.599500000 0.409999996
0.398400009 0.400500000 0.909999967
0.768100023 0.286500007 0.586199999
0.768100023 0.713500023 0.086199999
0.268100023 0.786499977 0.586199999
0.268100023 0.213499993 0.086199999
0.812500000 0.267500013 0.386999995
0.812500000 0.732499957 0.886999965
0.312500000 0.767500043 0.386999995
0.312500000 0.232499987 0.886999965
0.809599996 0.986599982 0.248600006
0.809599996 0.013400000 0.748600006
0.309599996 0.486600012 0.248600006
0.309599996 0.513400018 0.748600006
0.619700015 0.162900001 0.614400029
0.619700015 0.837100029 0.114400029
0.119700015 0.662899971 0.614400029
0.119700015 0.337099999 0.114400029
0.668699980 0.974500000 0.449400008
0.668699980 0.025500000 0.949400008
0.168699980 0.474500000 0.449400008
0.168699980 0.525500000 0.949400008
0.912899971 0.512099981 0.616400003
0.912899971 0.487900019 0.116400003
0.412899971 0.012099981 0.616400003
0.412899971 0.987900019 0.116400003
0.694700003 0.541899979 0.376599997
0.694700003 0.458100021 0.876600027
0.194700003 0.041899979 0.376599997
0.194700003 0.958100021 0.876600027
0.936900020 0.973299980 0.554099977
0.936900020 0.026699999 0.054099977
0.436900020 0.473300010 0.554099977
0.436900020 0.526700020 0.054099977
0.988099992 0.186800003 0.400599986
0.988099992 0.813199997 0.900599957
0.488099992 0.686800003 0.400599986
0.488099992 0.313199997 0.900599957
No output files have been received yet.