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 7.7591038000000001 -8.5717752399999991
0.0000000000000000 7.7591038000000001 8.5717752399999991
11.638655700000001 0.0000000000000000 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.562 11.562 11.639 90.000 90.000 95.698
In UNIT-cell, number of atoms: 1 1 3 total: 5
Inverse Matrix is:
0.0000000000000000 -0.0000000000000000 8.5920575861695089E-002
6.4440431896271314E-002 6.4440431896271314E-002 -0.0000000000000000
-5.8330974156527236E-002 5.8330974156527236E-002 0.0000000000000000
In SUPER-cell, number of atoms: 24 24 72 total: 120
POSCAR_STRCT atoms = 120
Accepted radius = 11 with 120 atoms
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/data/qhong7/qhong7/sluschi_auto/0031ceee-c1da-45a5-8f88-70d4ae48bf87/TiPbO3/Dir_lammps
['Ti', 'Pb', 'O']
elements: ['Ti', 'Pb', 'O']
counts: [24, 24, 72]
solid atom IDs: 1:120
liquid atom IDs: 121:240
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 = 22693.635100
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -2588.732499
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 = 7303.312064
New scale = 1.02
==============================
Iteration 2
Current scale = 1.02
Pressure = -10022.492493
Step reduced to 0.005
New scale = 1.0150000000000001
==============================
Iteration 3
Current scale = 1.0150000000000001
Pressure = -526.885703
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 = 60690.503300
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = 44592.497200
New scale = 1.0350000000000001
==============================
Iteration 3
Current scale = 1.0350000000000001
Pressure = 22810.738100
New scale = 1.0450000000000002
==============================
Iteration 4
Current scale = 1.0450000000000002
Pressure = 18040.939930
New scale = 1.0550000000000002
==============================
Iteration 5
Current scale = 1.0550000000000002
Pressure = 3224.868870
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0550000000000002
==============================
Iteration 1
Current scale = 1.0550000000000002
Pressure = 25583.051700
New scale = 1.0650000000000002
==============================
Iteration 2
Current scale = 1.0650000000000002
Pressure = 15382.367190
New scale = 1.0750000000000002
==============================
Iteration 3
Current scale = 1.0750000000000002
Pressure = 12236.133200
New scale = 1.0850000000000002
==============================
Iteration 4
Current scale = 1.0850000000000002
Pressure = 909.189800
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/0031ceee-c1da-45a5-8f88-70d4ae48bf87/TiPbO3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0031ceee-c1da-45a5-8f88-70d4ae48bf87/TiPbO3/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 1
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1514.74 K
Uncertainty = 7229.40 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1514.7393730000001 7261.8826176058701
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 0 1 1
=== Find next job to run ===
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: 1.0850000000000002
==============================
Iteration 1
Current scale = 1.0850000000000002
Pressure = -18.510990
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/0031ceee-c1da-45a5-8f88-70d4ae48bf87/TiPbO3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0031ceee-c1da-45a5-8f88-70d4ae48bf87/TiPbO3/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 2
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1539.20 K
Uncertainty = 7271.80 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1539.1992590000000 7283.8432971286866
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1625.0000000000000 K
1625, 1625, 1
Adaptive temp step = 100
1625
Start running job (temp, id) 1625 1000 ...
Using closest available scale or default: 1.0550000000000002
==============================
Iteration 1
Current scale = 1.0550000000000002
Pressure = 13017.007180
New scale = 1.0650000000000002
==============================
Iteration 2
Current scale = 1.0650000000000002
Pressure = -3535.193550
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/0031ceee-c1da-45a5-8f88-70d4ae48bf87/TiPbO3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0031ceee-c1da-45a5-8f88-70d4ae48bf87/TiPbO3/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 3
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1625 | 0 | 1 | 1
1750 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1538.83 K
Uncertainty = 7287.15 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1538.8273520000000 7274.1191348095945
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 0 1 1
1750 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
1500, 1500, 4
Adaptive temp step = 100
1500
Start running job (temp, id) 1500 1100 ...
Using scale from current temperature folder: 1.0550000000000002
==============================
Iteration 1
Current scale = 1.0550000000000002
Pressure = 8247.432740
New scale = 1.0650000000000002
==============================
Iteration 2
Current scale = 1.0650000000000002
Pressure = -1712.133950
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1200 ...
Using scale from current temperature folder: 1.0650000000000002
==============================
Iteration 1
Current scale = 1.0650000000000002
Pressure = 255.263695
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1300 ...
Using scale from current temperature folder: 1.0650000000000002
==============================
Iteration 1
Current scale = 1.0650000000000002
Pressure = 3656.152320
Converged!
Now running full trajectory...
Completed!
==============================
1625, 1625, 4
Adaptive temp step = 100
1625
Start running job (temp, id) 1625 1100 ...
Using scale from current temperature folder: 1.0650000000000002
==============================
Iteration 1
Current scale = 1.0650000000000002
Pressure = 3313.433300
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1625 1200 ...
Using scale from current temperature folder: 1.0650000000000002
==============================
Iteration 1
Current scale = 1.0650000000000002
Pressure = 6099.793700
New scale = 1.0750000000000002
==============================
Iteration 2
Current scale = 1.0750000000000002
Pressure = -4411.568660
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1625 1300 ...
Using scale from current temperature folder: 1.0750000000000002
==============================
Iteration 1
Current scale = 1.0750000000000002
Pressure = -364.340700
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/0031ceee-c1da-45a5-8f88-70d4ae48bf87/TiPbO3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0031ceee-c1da-45a5-8f88-70d4ae48bf87/TiPbO3/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 3 | 4
1625 | 0 | 4 | 4
1750 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1244.25 K
Uncertainty = 275.22 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1244.9135315508538 273.35814478992859
500 1 0 1
1000 1 0 1
1500 1 3 4
1625 0 4 4
1750 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 1 MD duplicate(s) at 1250.0000000000000 K
1250, 1250, 1
Adaptive temp step = 100
1250
Start running job (temp, id) 1250 1000 ...
Using closest available scale or default: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = 27303.207760
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = 13640.996310
New scale = 1.0350000000000001
==============================
Iteration 3
Current scale = 1.0350000000000001
Pressure = 6755.870540
New scale = 1.0450000000000002
==============================
Iteration 4
Current scale = 1.0450000000000002
Pressure = -15629.808240
Step reduced to 0.005
New scale = 1.0400000000000003
==============================
Iteration 5
Current scale = 1.0400000000000003
Pressure = 1529.823378
Converged!
Now running full trajectory...
Completed!
==============================
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
1250, 1250, 1
Adaptive temp step = 100
1250
Wrote /data/qhong7/qhong7/sluschi_auto/0031ceee-c1da-45a5-8f88-70d4ae48bf87/TiPbO3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0031ceee-c1da-45a5-8f88-70d4ae48bf87/TiPbO3/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 1 | 0 | 1
1500 | 1 | 3 | 4
1625 | 0 | 4 | 4
1750 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1364.39 K
Uncertainty = 170.57 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1364.0363918351929 170.30889219961975
500 1 0 1
1000 1 0 1
1250 1 0 1
1500 1 3 4
1625 0 4 4
1750 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 1 MD duplicate(s) at 1375.0000000000000 K
1375, 1375, 1
Adaptive temp step = 100
1375
Start running job (temp, id) 1375 1000 ...
Using closest available scale or default: 1.0650000000000002
==============================
Iteration 1
Current scale = 1.0650000000000002
Pressure = -11849.358531
Step reduced to 0.005
New scale = 1.0600000000000003
==============================
Iteration 2
Current scale = 1.0600000000000003
Pressure = -10204.636150
New scale = 1.0550000000000004
==============================
Iteration 3
Current scale = 1.0550000000000004
Pressure = -8117.198935
New scale = 1.0500000000000005
==============================
Iteration 4
Current scale = 1.0500000000000005
Pressure = 2415.355480
Converged!
Now running full trajectory...
Completed!
==============================
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
1375, 1375, 1
Adaptive temp step = 100
1375
Wrote /data/qhong7/qhong7/sluschi_auto/0031ceee-c1da-45a5-8f88-70d4ae48bf87/TiPbO3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0031ceee-c1da-45a5-8f88-70d4ae48bf87/TiPbO3/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 1 | 0 | 1
1375 | 1 | 0 | 1
1500 | 1 | 3 | 4
1625 | 0 | 4 | 4
1750 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1431.90 K
Uncertainty = 94.52 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1431.3363734156615 94.844018635020049
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 1 0 1
1500 1 3 4
1625 0 4 4
1750 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
1375, 1375, 4
Adaptive temp step = 100
1375
Start running job (temp, id) 1375 1100 ...
Using scale from current temperature folder: 1.0500000000000005
==============================
Iteration 1
Current scale = 1.0500000000000005
Pressure = 5200.911660
New scale = 1.0600000000000005
==============================
Iteration 2
Current scale = 1.0600000000000005
Pressure = -3590.206310
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1200 ...
Using scale from current temperature folder: 1.0600000000000005
==============================
Iteration 1
Current scale = 1.0600000000000005
Pressure = -5675.427920
Step reduced to 0.005
New scale = 1.0550000000000006
==============================
Iteration 2
Current scale = 1.0550000000000006
Pressure = 1271.436750
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1300 ...
Using scale from current temperature folder: 1.0550000000000006
==============================
Iteration 1
Current scale = 1.0550000000000006
Pressure = 1411.419200
Converged!
Now running full trajectory...
Completed!
==============================
1500, 1500, 4
Adaptive temp step = 100
1500
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
Wrote /data/qhong7/qhong7/sluschi_auto/0031ceee-c1da-45a5-8f88-70d4ae48bf87/TiPbO3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0031ceee-c1da-45a5-8f88-70d4ae48bf87/TiPbO3/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 11
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 1 | 0 | 1
1375 | 2 | 2 | 4
1500 | 1 | 3 | 4
1625 | 0 | 4 | 4
1750 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1320.71 K
Uncertainty = 163.51 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1321.3250848351008 162.48034191543852
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 2 2 4
1500 1 3 4
1625 0 4 4
1750 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
1250, 1250, 4
Adaptive temp step = 100
1250
Start running job (temp, id) 1250 1100 ...
Using scale from current temperature folder: 1.0400000000000003
==============================
Iteration 1
Current scale = 1.0400000000000003
Pressure = -1349.872710
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1200 ...
Using scale from current temperature folder: 1.0400000000000003
==============================
Iteration 1
Current scale = 1.0400000000000003
Pressure = -3810.254170
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1300 ...
Using scale from current temperature folder: 1.0400000000000003
==============================
Iteration 1
Current scale = 1.0400000000000003
Pressure = -2835.369065
Converged!
Now running full trajectory...
Completed!
==============================
1375, 1375, 4
Adaptive temp step = 100
1375
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
Wrote /data/qhong7/qhong7/sluschi_auto/0031ceee-c1da-45a5-8f88-70d4ae48bf87/TiPbO3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0031ceee-c1da-45a5-8f88-70d4ae48bf87/TiPbO3/Dir_lammps/summary.out
Collected 20 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 11
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 4 | 0 | 4
1375 | 2 | 2 | 4
1500 | 1 | 3 | 4
1625 | 0 | 4 | 4
1750 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1396.61 K
Uncertainty = 56.37 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1396.5056861006119 56.015229405645336
500 1 0 1
1000 1 0 1
1250 4 0 4
1375 2 2 4
1500 1 3 4
1625 0 4 4
1750 0 1 1
2000 0 1 1
current fit
1 1396.5056861006119 56.015229405645336
possibilities:
current fit
1 1396.5844609349042 56.453668576943237
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 -7.461273 0.127255 988.603574 13.897792 -435.086163 0.00000007 up 1.310e-08 P1 (1)
1250/1 -7.389536 0.159848 1241.814330 15.313918 4488.837049 -0.00000195 down 3.700e-08 P1 (1)
1250/2 -7.368969 0.159899 1242.208485 15.650628 210.945919 0.00000252 up 1.440e-06 P1 (1)
1250/3 -7.384939 0.158860 1234.134800 14.717740 5464.940772 -0.00000046 down 2.120e-06 P1 (1)
1250/4 -7.370455 0.161036 1251.043425 16.213215 3591.042627 0.00000015 up 1.420e-06 P1 (1)
1375/1 -7.338663 0.176772 1373.292520 17.157912 4978.410763 0.00000323 up 2.010e-06 P1 (1)
1375/2 -7.327781 0.177269 1377.153500 17.714916 11856.425840 0.00000148 up 9.630e-06 P1 (1)
1375/3 -7.323445 0.177624 1379.909065 17.655654 13566.290375 0.00000298 up 6.900e-06 P1 (1)
1375/4 -7.336386 0.175514 1363.514005 17.340526 12461.097515 0.00000144 up 2.320e-06 P1 (1)
1500/1 -7.300376 0.191470 1487.473635 17.939755 13759.615027 0.00000212 up 2.330e-06 P1 (1)
1500/2 -7.303472 0.192973 1499.151850 18.179433 13138.592215 0.00000080 up 1.230e-05 P1 (1)
1500/3 -7.300150 0.193124 1500.325990 18.281122 7977.834600 0.00000085 up 7.800e-06 P1 (1)
1500/4 -7.306291 0.194578 1511.622545 18.425372 10774.639440 -0.00000043 down 1.100e-05 P1 (1)
1625/1 -7.274290 0.207451 1611.627755 18.587455 10578.565059 0.00000382 up 1.430e-05 P1 (1)
1625/2 -7.277964 0.207821 1614.497425 18.479536 8069.878670 0.00000173 up 1.330e-05 P1 (1)
1625/3 -7.279237 0.211433 1642.557095 18.843549 6827.460400 -0.00000082 down 6.460e-06 P1 (1)
1625/4 -7.278165 0.207572 1612.563985 18.830284 6577.216952 0.00000238 up 1.120e-05 P1 (1)
1750/1 -7.256448 0.224184 1741.621985 19.321167 9663.607273 0.00000099 up 2.550e-05 P1 (1)
2000/1 -7.193735 0.253755 1971.344785 19.384816 10721.030430 0.00000271 up 2.890e-05 P1 (1)
500/1 -7.517503 0.064862 503.891888 13.706164 1200.116172 -0.00000013 down 2.100e-07 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/0031ceee-c1da-45a5-8f88-70d4ae48bf87/TiPbO3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/0031ceee-c1da-45a5-8f88-70d4ae48bf87/TiPbO3/Dir_lammps/summary.out
Collected 20 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 11
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 4 | 0 | 4
1375 | 2 | 2 | 4
1500 | 1 | 3 | 4
1625 | 0 | 4 | 4
1750 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1396.58 K
Uncertainty = 56.41 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/0031ceee-c1da-45a5-8f88-70d4ae48bf87/TiPbO3/Dir_lammps/cost_table.out
Collected 62 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 20
Total log files (incl. subruns) = 62
Total wall time = 23:58:43
Total seconds = 86323
Total GPU hours = 23.98
====================================
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 1396.582062295327
STD_LMP = 56.412498401362676
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -7.35314762
PBE_energy_eV_per_atom = -7.34554985
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -7.31734425
PBE_energy_eV_per_atom = -7.30556253
DH_LMP_raw_PBE = 0.03580337 eV/atom
DH_LMP_PBE = 0.00801432 eV/atom
DH_PBE = 0.01219826 eV/atom
Cp_solid_PBE = 2.22333583e-04 eV/atom/K
Cp_liquid_PBE = 2.09940529e-04 eV/atom/K
Cp_avg_PBE = 2.16137056e-04 eV/atom/K
DeltaT_PBE = 128.57 K
DH_raw_PBE = 0.03998731 eV/atom
MT_PBE = 2125.67966332 K
Ti1 Pb1 O3 1.0 3.8795519000000001 0.0000000000000000 0.0000000000000000 0.0000000000000000 3.8795519000000001 -0.0000000000000000 0.0000000000000000 -0.0000000000000000 4.2858876199999996 Ti Pb O 1 1 3 direct 0.5000000000000000 0.5000000000000000 0.5825144400000000 Ti -0.0000000000000000 0.0000000000000000 0.1235879500000000 Pb -0.0000000000000000 0.5000000000000000 0.4941576500000000 O 0.5000000000000000 0.0000000000000000 0.4941576500000000 O 0.5000000000000000 0.5000000000000000 0.9957823200000000 O
No output files have been received yet.