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:
8.3784890399999998 -1.0000000000000000E-008 5.9244850700000011
-4.1892450200000004 7.2559854300000000 5.9244850700000011
-4.1892440199999994 -7.2559854399999999 5.9244890999999997
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.262 10.262 10.262 90.000 90.000 90.000
In UNIT-cell, number of atoms: 16 24 total: 40
Inverse Matrix is:
7.9568850548681597E-002 -3.9784411715692580E-002 -3.9784411770522395E-002
2.1107500358205061E-008 6.8908640729525406E-002 -6.8908614963463788E-002
5.6263667443502141E-002 5.6263667521043177E-002 5.6263667365961098E-002
In SUPER-cell, number of atoms: 32 48 total: 80
POSCAR_STRCT atoms = 80
Accepted radius = 11 with 80 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/28720c23-2986-4b7b-9095-e45dde3e9a30/Lu16O24/Dir_lammps
['Lu', 'O']
elements: ['Lu', 'O']
counts: [32, 48]
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 = 10457.429800
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -24955.635900
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -8002.541440
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 10457.429210
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = 847.245077
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0025000000000002
==============================
Iteration 1
Current scale = 1.0025000000000002
Pressure = 24413.852900
New scale = 1.0125000000000002
==============================
Iteration 2
Current scale = 1.0125000000000002
Pressure = -15882.590200
Step reduced to 0.005
New scale = 1.0075000000000003
==============================
Iteration 3
Current scale = 1.0075000000000003
Pressure = 3330.914232
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0075000000000003
==============================
Iteration 1
Current scale = 1.0075000000000003
Pressure = 28842.921400
New scale = 1.0175000000000003
==============================
Iteration 2
Current scale = 1.0175000000000003
Pressure = -8327.139080
Step reduced to 0.005
New scale = 1.0125000000000004
==============================
Iteration 3
Current scale = 1.0125000000000004
Pressure = 9202.687570
Step reduced to 0.0025
New scale = 1.0150000000000003
==============================
Iteration 4
Current scale = 1.0150000000000003
Pressure = 702.015278
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0150000000000003
==============================
Iteration 1
Current scale = 1.0150000000000003
Pressure = 38050.156300
New scale = 1.0250000000000004
==============================
Iteration 2
Current scale = 1.0250000000000004
Pressure = -2624.199850
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/28720c23-2986-4b7b-9095-e45dde3e9a30/Lu16O24/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/28720c23-2986-4b7b-9095-e45dde3e9a30/Lu16O24/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 = 6624.54 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6633.9916857002554
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: 1.0250000000000004
==============================
Iteration 1
Current scale = 1.0250000000000004
Pressure = 46619.626600
New scale = 1.0350000000000004
==============================
Iteration 2
Current scale = 1.0350000000000004
Pressure = 15542.328210
New scale = 1.0450000000000004
==============================
Iteration 3
Current scale = 1.0450000000000004
Pressure = 3136.214170
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/28720c23-2986-4b7b-9095-e45dde3e9a30/Lu16O24/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/28720c23-2986-4b7b-9095-e45dde3e9a30/Lu16O24/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 5
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
2800 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2859.99 K
Uncertainty = 9763.00 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9731.2742730871960
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3600.0 K
3600, 3600, 1
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1000 ...
Using closest available scale or default: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = 17703.764510
New scale = 1.0550000000000004
==============================
Iteration 2
Current scale = 1.0550000000000004
Pressure = 11285.576497
New scale = 1.0650000000000004
==============================
Iteration 3
Current scale = 1.0650000000000004
Pressure = -13113.450947
Step reduced to 0.005
New scale = 1.0600000000000005
==============================
Iteration 4
Current scale = 1.0600000000000005
Pressure = -2078.839230
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/28720c23-2986-4b7b-9095-e45dde3e9a30/Lu16O24/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/28720c23-2986-4b7b-9095-e45dde3e9a30/Lu16O24/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 5
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 | 1 | 0 | 1
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2891.45 K
Uncertainty = 14279.82 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14256.772920596537
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3200.0000000000000 K
3200, 3200, 1
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1000 ...
Using closest available scale or default: 1.0600000000000005
==============================
Iteration 1
Current scale = 1.0600000000000005
Pressure = -16540.297610
Step reduced to 0.005
New scale = 1.0550000000000006
==============================
Iteration 2
Current scale = 1.0550000000000006
Pressure = -11883.801020
New scale = 1.0500000000000007
==============================
Iteration 3
Current scale = 1.0500000000000007
Pressure = 2025.243700
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/28720c23-2986-4b7b-9095-e45dde3e9a30/Lu16O24/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/28720c23-2986-4b7b-9095-e45dde3e9a30/Lu16O24/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 6
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 | 1 | 0 | 1
3200 | 1 | 0 | 1
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3278.76 K
Uncertainty = 13779.07 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3278.7642790000000 13764.279909825740
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 1 0 1
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.0500000000000007
==============================
Iteration 1
Current scale = 1.0500000000000007
Pressure = 4902.578330
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0500000000000007
==============================
Iteration 1
Current scale = 1.0500000000000007
Pressure = -1906.293950
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0500000000000007
==============================
Iteration 1
Current scale = 1.0500000000000007
Pressure = 5909.080870
New scale = 1.0600000000000007
==============================
Iteration 2
Current scale = 1.0600000000000007
Pressure = -8478.037150
Step reduced to 0.005
New scale = 1.0550000000000008
==============================
Iteration 3
Current scale = 1.0550000000000008
Pressure = 1709.745520
Converged!
Now running full trajectory...
Completed!
==============================
3600, 3600, 4
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1100 ...
Using scale from current temperature folder: 1.0600000000000005
==============================
Iteration 1
Current scale = 1.0600000000000005
Pressure = 386.729640
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0600000000000005
==============================
Iteration 1
Current scale = 1.0600000000000005
Pressure = -4181.880378
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0600000000000005
==============================
Iteration 1
Current scale = 1.0600000000000005
Pressure = -4053.974340
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/28720c23-2986-4b7b-9095-e45dde3e9a30/Lu16O24/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/28720c23-2986-4b7b-9095-e45dde3e9a30/Lu16O24/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 6
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 | 1 | 0 | 1
3200 | 2 | 2 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3195.61 K
Uncertainty = 3305.44 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3195.6052413790003 3296.7450062395092
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 2 2 4
3600 0 4 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = -5169.089220
Step reduced to 0.005
New scale = 1.0400000000000005
==============================
Iteration 2
Current scale = 1.0400000000000005
Pressure = 5020.339990
Step reduced to 0.0025
New scale = 1.0425000000000004
==============================
Iteration 3
Current scale = 1.0425000000000004
Pressure = 8943.306574
New scale = 1.0450000000000004
==============================
Iteration 4
Current scale = 1.0450000000000004
Pressure = -17407.669830
Step reduced to 0.00125
New scale = 1.0437500000000004
==============================
Iteration 5
Current scale = 1.0437500000000004
Pressure = -477.902420
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0437500000000004
==============================
Iteration 1
Current scale = 1.0437500000000004
Pressure = -9321.593040
Step reduced to 0.005
New scale = 1.0387500000000005
==============================
Iteration 2
Current scale = 1.0387500000000005
Pressure = 2923.019179
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0387500000000005
==============================
Iteration 1
Current scale = 1.0387500000000005
Pressure = 19316.845260
New scale = 1.0487500000000005
==============================
Iteration 2
Current scale = 1.0487500000000005
Pressure = -11781.687020
Step reduced to 0.005
New scale = 1.0437500000000006
==============================
Iteration 3
Current scale = 1.0437500000000006
Pressure = -660.441290
Converged!
Now running full trajectory...
Completed!
==============================
3200, 3200, 4
Adaptive temp step = 100
3200
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
Wrote /projects/bhin/hqj/sluschi_auto/28720c23-2986-4b7b-9095-e45dde3e9a30/Lu16O24/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/28720c23-2986-4b7b-9095-e45dde3e9a30/Lu16O24/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 6
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 | 4 | 0 | 4
3200 | 2 | 2 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3209.60 K
Uncertainty = 149.66 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3208.9862316320364 150.05300386373401
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 2 2 4
3600 0 4 4
current fit
1 3208.9862316320364 150.05300386373401
possibilities:
current fit
0 3208.9862316320364 150.05300386373401
possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 3400.0000000000000 K
next job: 8 MD duplicate(s) at 3200.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
3400, 3400, 4
Adaptive temp step = 100
3400
Start running job (temp, id) 3400 1000 ...
Using closest available scale or default: 1.0550000000000008
==============================
Iteration 1
Current scale = 1.0550000000000008
Pressure = -3377.460360
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3400 1100 ...
Using scale from current temperature folder: 1.0550000000000008
==============================
Iteration 1
Current scale = 1.0550000000000008
Pressure = -3645.579830
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3400 1200 ...
Using scale from current temperature folder: 1.0550000000000008
==============================
Iteration 1
Current scale = 1.0550000000000008
Pressure = 2147.121472
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3400 1300 ...
Using scale from current temperature folder: 1.0550000000000008
==============================
Iteration 1
Current scale = 1.0550000000000008
Pressure = 5076.897320
New scale = 1.0650000000000008
==============================
Iteration 2
Current scale = 1.0650000000000008
Pressure = -11471.681040
Step reduced to 0.005
New scale = 1.060000000000001
==============================
Iteration 3
Current scale = 1.060000000000001
Pressure = -7257.718610
New scale = 1.055000000000001
==============================
Iteration 4
Current scale = 1.055000000000001
Pressure = -4351.967820
Converged!
Now running full trajectory...
Completed!
==============================
3200, 3200, 8
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1400 ...
Using scale from current temperature folder: 1.0550000000000008
==============================
Iteration 1
Current scale = 1.0550000000000008
Pressure = -8594.510250
Step reduced to 0.005
New scale = 1.050000000000001
==============================
Iteration 2
Current scale = 1.050000000000001
Pressure = -5199.347115
New scale = 1.045000000000001
==============================
Iteration 3
Current scale = 1.045000000000001
Pressure = 13394.405410
Step reduced to 0.0025
New scale = 1.047500000000001
==============================
Iteration 4
Current scale = 1.047500000000001
Pressure = 815.702897
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1500 ...
Using scale from current temperature folder: 1.047500000000001
==============================
Iteration 1
Current scale = 1.047500000000001
Pressure = 1660.854301
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1600 ...
Using scale from current temperature folder: 1.047500000000001
==============================
Iteration 1
Current scale = 1.047500000000001
Pressure = 4651.261960
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1700 ...
Using scale from current temperature folder: 1.047500000000001
==============================
Iteration 1
Current scale = 1.047500000000001
Pressure = 926.731240
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/28720c23-2986-4b7b-9095-e45dde3e9a30/Lu16O24/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/28720c23-2986-4b7b-9095-e45dde3e9a30/Lu16O24/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 12
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 | 4 | 0 | 4
3200 | 4 | 4 | 8
3400 | 0 | 4 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3181.70 K
Uncertainty = 63.35 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3181.7868697560466 63.350664254193184
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 4 4 8
3400 0 4 4
3600 0 4 4
current fit
1 3181.7868697560466 63.350664254193184
possibilities:
current fit
0 3181.7868697560466 63.350664254193184
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 -8.359400 0.130599 1016.713567 14.306145 -1384.915855 -0.00000034 down 1.400e-08
1500/1 -8.283384 0.190825 1485.568410 14.514482 2784.813276 -0.00000034 down 1.410e-10
2000/1 -8.209319 0.256943 2000.299385 14.683205 9841.614788 -0.00000184 down 5.970e-08
2800/1 -7.953011 0.360863 2809.318475 15.687702 2010.796313 -0.00000483 down 1.460e-07
2800/2 -7.935319 0.360523 2806.667045 15.860427 -905.839944 -0.00000145 down 6.180e-07
2800/3 -7.981585 0.360753 2808.455760 15.838261 -12043.084670 -0.00001348 down 4.680e-07
2800/4 -7.968867 0.360023 2802.774595 15.613420 5013.265176 -0.00000156 down 6.260e-08
3200/1 -7.788974 0.410516 3195.864465 16.499962 -3297.843223 -0.00000526 down 1.620e-07
3200/2 -7.787542 0.415192 3232.264475 16.531306 -8063.874992 -0.00000021 down 2.130e-06
3200/3 -7.781290 0.415875 3237.583860 16.393427 1548.145614 0.00000555 up 4.200e-06
3200/4 -7.698977 0.406534 3164.863470 16.925180 8642.526265 0.00000566 up 2.050e-05
3200/5 -7.720137 0.399299 3108.539150 16.587468 11295.283565 0.00000945 up 9.520e-06
3200/6 -7.812269 0.417485 3250.120945 16.286805 1.135143 0.00000646 up 5.870e-07
3200/7 -7.747881 0.404161 3146.387215 16.583931 4676.057235 0.00000733 up 2.990e-06
3200/8 -7.723668 0.409897 3191.043255 16.411372 6948.923355 0.00001272 up 1.830e-05
3400/1 -7.654456 0.429839 3346.292100 16.779680 7990.417250 0.00001448 up 4.360e-05
3400/2 -7.650877 0.438690 3415.200170 17.077813 7665.101150 0.00000745 up 5.960e-05
3400/3 -7.661847 0.438547 3414.087260 16.895056 10678.128420 0.00000496 up 5.660e-05
3400/4 -7.653886 0.436497 3398.123995 16.927556 8326.347670 0.00000742 up 2.600e-05
3600/1 -7.621683 0.460411 3584.297340 17.190819 3599.481600 0.00000303 up 5.030e-05
3600/2 -7.617443 0.464397 3615.328445 17.169093 10906.610511 0.00000362 up 3.900e-05
3600/3 -7.619009 0.455302 3544.525225 17.300966 13929.990642 0.00000049 up 8.780e-05
3600/4 -7.615885 0.462749 3602.501420 17.175252 9081.239997 0.00000183 up 4.510e-05
500/1 -8.427242 0.064762 504.173395 14.105720 -1349.180561 -0.00000013 down 8.380e-09
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/28720c23-2986-4b7b-9095-e45dde3e9a30/Lu16O24/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/28720c23-2986-4b7b-9095-e45dde3e9a30/Lu16O24/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 12
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 | 4 | 0 | 4
3200 | 4 | 4 | 8
3400 | 0 | 4 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3181.93 K
Uncertainty = 62.97 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/28720c23-2986-4b7b-9095-e45dde3e9a30/Lu16O24/Dir_lammps/cost_table.out
Collected 80 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 24
Total log files (incl. subruns) = 80
Total wall time = 13:27:56
Total seconds = 48476
Total GPU hours = 13.47
====================================
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 3181.934926662563
STD_LMP = 62.97424969620576
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -7.78626922
PBE_energy_eV_per_atom = -7.63675609
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -7.72636750
PBE_energy_eV_per_atom = -7.57691704
DH_LMP_raw_PBE = 0.05990172 eV/atom
DH_LMP_PBE = 0.05990172 eV/atom
DH_PBE = 0.05983905 eV/atom
Cp_solid_PBE = 2.34302684e-04 eV/atom/K
Cp_liquid_PBE = 2.33410547e-04 eV/atom/K
Cp_avg_PBE = 2.33856616e-04 eV/atom/K
DeltaT_PBE = 0.00 K
DH_raw_PBE = 0.05983905 eV/atom
MT_PBE = 3178.60598502 K
Lu16 O24 1.0 8.3784890399999998 0.0000000000000000 -2.9622445499999999 -4.1892450200000004 7.2559854399999999 -2.9622445499999999 -0.0000000000000000 -0.0000000100000000 8.8867296200000006 Lu O 16 24 direct 0.2500000000000000 0.7167114700000000 0.4667114700000000 Lu 0.0332885300000000 0.7500000000000000 0.7832885300000000 Lu 0.7832885300000000 0.0332885300000000 0.7500000000000000 Lu 0.4667114700000000 0.2500000000000000 0.7167114700000000 Lu 0.7167114700000000 0.4667114700000000 0.2500000000000000 Lu 0.7500000000000000 0.7832885300000000 0.0332885300000000 Lu 0.7500000000000000 0.2832885300000000 0.5332885300000000 Lu 0.9667114700000000 0.2500000000000000 0.2167114700000000 Lu 0.2167114700000000 0.9667114700000000 0.2500000000000000 Lu 0.5332885300000000 0.7500000000000000 0.2832885300000000 Lu 0.2832885300000000 0.5332885300000000 0.7500000000000000 Lu 0.2500000000000000 0.2167114700000000 0.9667114700000000 Lu -0.0000000000000000 0.5000000000000000 0.0000000000000000 Lu 0.5000000000000000 0.0000000000000000 0.0000000000000000 Lu -0.0000000000000000 0.0000000000000000 0.5000000000000000 Lu 0.5000000000000000 0.5000000000000000 0.5000000000000000 Lu 0.0322487500000000 0.4882039700000000 0.7608148300000001 O 0.2273871300000000 0.2714339200000000 0.7391851699999999 O 0.2726128700000000 0.0117960300000000 0.0440447800000000 O 0.2285660800000000 0.4559552200000000 0.4677512500000000 O 0.4559552200000000 0.4677512500000000 0.2285660800000000 O 0.7608148300000001 0.0322487500000000 0.4882039700000000 O 0.2714339200000000 0.7391851699999999 0.2273871300000000 O 0.0440447800000000 0.2726128700000000 0.0117960300000000 O 0.4882039700000000 0.7608148300000001 0.0322487500000000 O 0.7391851699999999 0.2273871300000000 0.2714339200000000 O 0.0117960300000000 0.0440447800000000 0.2726128700000000 O 0.4677512500000000 0.2285660800000000 0.4559552200000000 O 0.9677512500000000 0.5117960300000000 0.2391851700000000 O 0.7726128700000000 0.7285660800000000 0.2608148300000000 O 0.7273871300000000 0.9882039700000000 0.9559552200000000 O 0.7714339200000000 0.5440447800000000 0.5322487500000000 O 0.5322487500000000 0.7714339200000000 0.5440447800000000 O 0.9882039700000000 0.9559552200000000 0.7273871300000000 O 0.2608148300000000 0.7726128700000000 0.7285660800000000 O 0.5117960300000000 0.2391851700000000 0.9677512500000000 O 0.9559552200000000 0.7273871300000000 0.9882039700000000 O 0.7285660800000000 0.2608148300000000 0.7726128700000000 O 0.2391851700000000 0.9677512500000000 0.5117960300000000 O 0.5440447800000000 0.5322487500000000 0.7714339200000000 O
No output files have been received yet.