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 10.180290823208948
5.0901454116044729 10.180290823208948 9.0000000000000003E-016
-10.180290823208948 5.0901454116044738 -2.9999999999999999E-016
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.180 11.382 11.382 90.000 90.000 90.000
In UNIT-cell, number of atoms: 4 8 total: 12
Inverse Matrix is:
-5.7893643277080449E-018 3.9291608358386299E-002 -7.8583216716772597E-002
-5.7893643277080449E-018 7.8583216716772597E-002 3.9291608358386292E-002
9.8229020895965732E-002 -0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 40 80 total: 120
POSCAR_STRCT atoms = 120
Accepted radius = 11 with 120 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/96ff62c8-86b1-4d44-a691-f1de559f04fc/Zr4O8/Dir_lammps
['Zr', 'O']
elements: ['Zr', 'O']
counts: [40, 80]
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 = 37124.291000
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -8934.372510
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = 13586.116100
Step reduced to 0.0025
New scale = 1.0075
==============================
Iteration 4
Current scale = 1.0075
Pressure = 1773.349618
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0075
==============================
Iteration 1
Current scale = 1.0075
Pressure = 34171.503700
New scale = 1.0175
==============================
Iteration 2
Current scale = 1.0175
Pressure = -8037.769100
Step reduced to 0.005
New scale = 1.0125000000000002
==============================
Iteration 3
Current scale = 1.0125000000000002
Pressure = 9873.422020
Step reduced to 0.0025
New scale = 1.0150000000000001
==============================
Iteration 4
Current scale = 1.0150000000000001
Pressure = 1431.837680
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 = 34401.345900
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = -10606.269990
Step reduced to 0.005
New scale = 1.0200000000000002
==============================
Iteration 3
Current scale = 1.0200000000000002
Pressure = 9084.774010
Step reduced to 0.0025
New scale = 1.0225000000000002
==============================
Iteration 4
Current scale = 1.0225000000000002
Pressure = 1873.734219
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0225000000000002
==============================
Iteration 1
Current scale = 1.0225000000000002
Pressure = 31472.734450
New scale = 1.0325000000000002
==============================
Iteration 2
Current scale = 1.0325000000000002
Pressure = -2552.339030
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/96ff62c8-86b1-4d44-a691-f1de559f04fc/Zr4O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/96ff62c8-86b1-4d44-a691-f1de559f04fc/Zr4O8/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 = 6622.01 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6628.4104505174892
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: 1.0325000000000002
==============================
Iteration 1
Current scale = 1.0325000000000002
Pressure = 31765.234300
New scale = 1.0425000000000002
==============================
Iteration 2
Current scale = 1.0425000000000002
Pressure = 2368.514990
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/96ff62c8-86b1-4d44-a691-f1de559f04fc/Zr4O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/96ff62c8-86b1-4d44-a691-f1de559f04fc/Zr4O8/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 = 9745.80 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9764.3649036402585
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: 1.0425000000000002
==============================
Iteration 1
Current scale = 1.0425000000000002
Pressure = 36692.231500
New scale = 1.0525000000000002
==============================
Iteration 2
Current scale = 1.0525000000000002
Pressure = 17828.565200
New scale = 1.0625000000000002
==============================
Iteration 3
Current scale = 1.0625000000000002
Pressure = -7250.125853
Step reduced to 0.005
New scale = 1.0575000000000003
==============================
Iteration 4
Current scale = 1.0575000000000003
Pressure = 23865.662800
Step reduced to 0.0025
New scale = 1.0600000000000003
==============================
Iteration 5
Current scale = 1.0600000000000003
Pressure = 13160.986353
New scale = 1.0625000000000002
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/96ff62c8-86b1-4d44-a691-f1de559f04fc/Zr4O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/96ff62c8-86b1-4d44-a691-f1de559f04fc/Zr4O8/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 = 14297.94 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14237.322798624187
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: 1.0425000000000002
==============================
Iteration 1
Current scale = 1.0425000000000002
Pressure = 20630.879930
New scale = 1.0525000000000002
==============================
Iteration 2
Current scale = 1.0525000000000002
Pressure = -2062.332030
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/96ff62c8-86b1-4d44-a691-f1de559f04fc/Zr4O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/96ff62c8-86b1-4d44-a691-f1de559f04fc/Zr4O8/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 5
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
2800 | 1 | 0 | 1
3200 | 0 | 1 | 1
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2889.21 K
Uncertainty = 14347.24 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2889.2136659999996 14359.971489285957
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 0 1 1
3600 0 1 1
=== 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
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0425000000000002
==============================
Iteration 1
Current scale = 1.0425000000000002
Pressure = -2086.201110
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0425000000000002
==============================
Iteration 1
Current scale = 1.0425000000000002
Pressure = 5158.758896
New scale = 1.0525000000000002
==============================
Iteration 2
Current scale = 1.0525000000000002
Pressure = -6874.183827
Step reduced to 0.005
New scale = 1.0475000000000003
==============================
Iteration 3
Current scale = 1.0475000000000003
Pressure = -3083.051310
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0475000000000003
==============================
Iteration 1
Current scale = 1.0475000000000003
Pressure = -9042.139330
Step reduced to 0.005
New scale = 1.0425000000000004
==============================
Iteration 2
Current scale = 1.0425000000000004
Pressure = 11158.287240
Step reduced to 0.0025
New scale = 1.0450000000000004
==============================
Iteration 3
Current scale = 1.0450000000000004
Pressure = -424.730410
Converged!
Now running full trajectory...
Completed!
==============================
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.0525000000000002
==============================
Iteration 1
Current scale = 1.0525000000000002
Pressure = 6436.056810
New scale = 1.0625000000000002
==============================
Iteration 2
Current scale = 1.0625000000000002
Pressure = 259.593900
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0625000000000002
==============================
Iteration 1
Current scale = 1.0625000000000002
Pressure = -7457.004170
Step reduced to 0.005
New scale = 1.0575000000000003
==============================
Iteration 2
Current scale = 1.0575000000000003
Pressure = -4688.064600
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0575000000000003
==============================
Iteration 1
Current scale = 1.0575000000000003
Pressure = 3955.063550
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/96ff62c8-86b1-4d44-a691-f1de559f04fc/Zr4O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/96ff62c8-86b1-4d44-a691-f1de559f04fc/Zr4O8/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 5
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 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2997.91 K
Uncertainty = 106.68 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2997.6994041848607 106.48697231145837
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 0 4 4
3600 0 1 1
current fit
1 2997.6994041848607 106.48697231145837
possibilities:
current fit
0 2997.6994041848607 106.48697231145837
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 -9.317777 0.128706 999.879135 12.185799 -1721.224851 -0.00000056 down 9.280e-09 P1 (1)
1500/1 -9.230220 0.191462 1487.408720 12.403421 4583.063552 -0.00000010 down 6.560e-08 P1 (1)
2000/1 -9.162554 0.258210 2005.955060 12.649839 1298.384535 -0.00000331 down 9.240e-08 P1 (1)
2800/1 -8.951254 0.358571 2785.632750 13.448672 782.416890 0.00000376 up 8.130e-08 P1 (1)
2800/2 -8.935694 0.356515 2769.658325 13.533364 -6139.487921 0.00000547 up 4.040e-07 P1 (1)
2800/3 -8.963190 0.362773 2818.277340 13.460835 -5103.157615 -0.00000260 down 6.650e-08 P1 (1)
2800/4 -8.944699 0.358627 2786.069690 13.463106 -3916.744234 0.00000419 up 1.090e-07 P1 (1)
3200/1 -8.803440 0.410692 3190.544715 14.329099 30298.581010 0.00001067 up 8.680e-06 P1 (1)
3200/2 -8.786179 0.411905 3199.969380 14.415288 39230.797850 0.00001032 up 4.610e-05 P1 (1)
3200/3 -8.812965 0.410628 3190.049795 14.124321 31788.806130 0.00000996 up 1.670e-05 P1 (1)
3200/4 -8.781731 0.413954 3215.890630 15.232042 25825.931180 0.00000526 up 4.860e-05 P1 (1)
3600/1 -8.682797 0.454050 3527.379625 15.508518 26143.058905 0.00000835 up 8.590e-05 P1 (1)
500/1 -9.386061 0.063652 494.493704 11.946187 -501.089061 0.00000008 up 9.040e-09 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/96ff62c8-86b1-4d44-a691-f1de559f04fc/Zr4O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/96ff62c8-86b1-4d44-a691-f1de559f04fc/Zr4O8/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 5
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 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2997.94 K
Uncertainty = 106.83 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/96ff62c8-86b1-4d44-a691-f1de559f04fc/Zr4O8/Dir_lammps/cost_table.out
Collected 48 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 13
Total log files (incl. subruns) = 48
Total wall time = 20:31:42
Total seconds = 73902
Total GPU hours = 20.53
====================================
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 2997.9428622194932
STD_LMP = 106.82824322751287
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -8.94626833
PBE_energy_eV_per_atom = -9.04213347
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -8.76977750
PBE_energy_eV_per_atom = -8.87058190
DH_LMP_raw_PBE = 0.17649083 eV/atom
DH_LMP_PBE = 0.10339047 eV/atom
DH_PBE = 0.09845120 eV/atom
Cp_solid_PBE = 1.86591412e-04 eV/atom/K
Cp_liquid_PBE = 1.78910417e-04 eV/atom/K
Cp_avg_PBE = 1.82750914e-04 eV/atom/K
DeltaT_PBE = 400.00 K
DH_raw_PBE = 0.17155157 eV/atom
MT_PBE = 2854.72234198 K
Zr4 O8 1.0 5.0901454116044738 0.0000000000000000 0.0000000000000003 -0.0000000000000003 5.0901454116044738 0.0000000000000003 0.0000000000000000 0.0000000000000000 5.0901454116044738 Zr O 4 8 direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 Zr4+ 0.0000000000000000 0.5000000000000000 0.5000000000000000 Zr4+ 0.5000000000000000 0.0000000000000000 0.5000000000000000 Zr4+ 0.5000000000000000 0.5000000000000000 0.0000000000000000 Zr4+ 0.7500000000000000 0.2500000000000000 0.7500000000000000 O2- 0.7500000000000000 0.7500000000000000 0.7500000000000000 O2- 0.7500000000000000 0.7500000000000000 0.2500000000000000 O2- 0.7500000000000000 0.2500000000000000 0.2500000000000000 O2- 0.2500000000000000 0.2500000000000000 0.2500000000000000 O2- 0.2500000000000000 0.7500000000000000 0.2500000000000000 O2- 0.2500000000000000 0.7500000000000000 0.7500000000000000 O2- 0.2500000000000000 0.2500000000000000 0.7500000000000000 O2-
No output files have been received yet.