Melting Temperature Fit
Download MPFit Figure
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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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*** Generate a supercell from the current unitcell ***
The supercell is:
-3.2977720000000019 4.6637540000000000 -5.7119099999999996
-6.5955439999999985 -4.6637540000000000 1.9999999993913775E-006
-3.2977720000000019 4.6637540000000000 5.7119099999999996
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
8.078 8.078 8.078 90.000 90.000 90.000
In UNIT-cell, number of atoms: 1 total: 1
Inverse Matrix is:
-5.0539189799738177E-002 -0.10107834420734162 -5.0539154407603440E-002
7.1473168390900940E-002 -7.1473180903909930E-002 7.1473193416918823E-002
-8.7536393255495989E-002 0.0000000000000000 8.7536393255495989E-002
In SUPER-cell, number of atoms: 32 total: 32
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/projects/bhin/hqj/sluschi_auto/5c6100bc-0916-4963-afdb-3f08a9874fd7/Al/Dir_lammps
['Al']
elements: ['Al']
counts: [32]
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 = 9973.531930
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -7850.636700
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = 619.162568
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0050000000000001
==============================
Iteration 1
Current scale = 1.0050000000000001
Pressure = 44019.647200
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = 25048.822300
New scale = 1.0250000000000001
==============================
Iteration 3
Current scale = 1.0250000000000001
Pressure = 5707.754004
New scale = 1.0350000000000001
==============================
Iteration 4
Current scale = 1.0350000000000001
Pressure = -3986.253870
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = 22093.528570
New scale = 1.0450000000000002
==============================
Iteration 2
Current scale = 1.0450000000000002
Pressure = 11352.929890
New scale = 1.0550000000000002
==============================
Iteration 3
Current scale = 1.0550000000000002
Pressure = 3375.890468
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 = 16401.591770
New scale = 1.0650000000000002
==============================
Iteration 2
Current scale = 1.0650000000000002
Pressure = 4508.817580
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/5c6100bc-0916-4963-afdb-3f08a9874fd7/Al/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/5c6100bc-0916-4963-afdb-3f08a9874fd7/Al/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 2
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1007.98 K
Uncertainty = 7608.62 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7604.6169048661277
500 1 0 1
1000 1 0 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
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: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = 4663.488770
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/5c6100bc-0916-4963-afdb-3f08a9874fd7/Al/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/5c6100bc-0916-4963-afdb-3f08a9874fd7/Al/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 3
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1007.98 K
Uncertainty = 7614.41 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7609.8210594818329
500 1 0 1
1000 1 0 1
1250 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1125.0000000000000 K
1125, 1125, 1
Adaptive temp step = 100
1125
Start running job (temp, id) 1125 1000 ...
Using closest available scale or default: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = -36.969381
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/5c6100bc-0916-4963-afdb-3f08a9874fd7/Al/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/5c6100bc-0916-4963-afdb-3f08a9874fd7/Al/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
1125 | 1 | 0 | 1
1250 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1154.40 K
Uncertainty = 7370.47 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1154.4034420000000 7383.7940974871190
500 1 0 1
1000 1 0 1
1125 1 0 1
1250 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
1125, 1125, 4
Adaptive temp step = 100
1125
Start running job (temp, id) 1125 1100 ...
Using scale from current temperature folder: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = 1841.294104
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1200 ...
Using scale from current temperature folder: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = 7329.669050
New scale = 1.0450000000000002
==============================
Iteration 2
Current scale = 1.0450000000000002
Pressure = -4208.847263
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1300 ...
Using scale from current temperature folder: 1.0450000000000002
==============================
Iteration 1
Current scale = 1.0450000000000002
Pressure = -570.298100
Converged!
Now running full trajectory...
Completed!
==============================
1250, 1250, 4
Adaptive temp step = 100
1250
Start running job (temp, id) 1250 1100 ...
Using scale from current temperature folder: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = 3506.445767
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1200 ...
Using scale from current temperature folder: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = 16015.817652
New scale = 1.0450000000000002
==============================
Iteration 2
Current scale = 1.0450000000000002
Pressure = 3280.091078
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1300 ...
Using scale from current temperature folder: 1.0450000000000002
==============================
Iteration 1
Current scale = 1.0450000000000002
Pressure = 5151.707787
New scale = 1.0550000000000002
==============================
Iteration 2
Current scale = 1.0550000000000002
Pressure = -8182.598589
Step reduced to 0.005
New scale = 1.0500000000000003
==============================
Iteration 3
Current scale = 1.0500000000000003
Pressure = -4185.712100
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/5c6100bc-0916-4963-afdb-3f08a9874fd7/Al/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/5c6100bc-0916-4963-afdb-3f08a9874fd7/Al/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
1125 | 1 | 3 | 4
1250 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 981.53 K
Uncertainty = 204.39 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 981.29038275345920 204.40941231135866
500 1 0 1
1000 1 0 1
1125 1 3 4
1250 0 4 4
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
1000, 1000, 4
Adaptive temp step = 100
1000
Start running job (temp, id) 1000 1100 ...
Using scale from current temperature folder: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = -3231.495319
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1200 ...
Using scale from current temperature folder: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = -5771.929640
Step reduced to 0.005
New scale = 1.0300000000000002
==============================
Iteration 2
Current scale = 1.0300000000000002
Pressure = 3653.417150
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1300 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 2345.843500
Converged!
Now running full trajectory...
Completed!
==============================
1125, 1125, 4
Adaptive temp step = 100
1125
1125, 1125, 4
Adaptive temp step = 100
1125
1250, 1250, 4
Adaptive temp step = 100
1250
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 4
Adaptive temp step = 100
1125
Wrote /projects/bhin/hqj/sluschi_auto/5c6100bc-0916-4963-afdb-3f08a9874fd7/Al/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/5c6100bc-0916-4963-afdb-3f08a9874fd7/Al/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 4 | 0 | 4
1125 | 1 | 3 | 4
1250 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1098.88 K
Uncertainty = 36.02 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1098.8070098638113 36.341692145910088
500 1 0 1
1000 4 0 4
1125 1 3 4
1250 0 4 4
1500 0 1 1
2000 0 1 1
current fit
1 1098.8070098638113 36.341692145910088
possibilities:
current fit
0 1098.8070098638113 36.341692145910088
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 -3.611662 0.126685 995.631233 17.532409 9934.217479 -0.00000231 down 1.330e-07
1000/2 -3.608699 0.126570 994.731678 17.572773 8750.417470 -0.00000570 down 4.160e-08
1000/3 -3.607961 0.126677 995.570029 17.704483 4142.983052 -0.00000184 down 2.760e-07
1000/4 -3.610334 0.127865 1004.906995 17.579253 8484.214685 -0.00000453 down 3.570e-08
1125/1 -3.576099 0.143773 1129.931601 18.103227 2118.046385 -0.00000539 down 4.040e-07
1125/2 -3.458420 0.141730 1113.875470 19.883057 -9031.712810 0.00000396 up 7.560e-05
1125/3 -3.464640 0.140405 1103.460728 19.603805 -298.114092 0.00000303 up 7.060e-05
1125/4 -3.463581 0.142838 1122.585100 19.684650 -1509.653718 0.00000194 up 8.410e-05
1250/1 -3.427976 0.160378 1260.429805 20.375042 -9166.512050 0.00000716 up 5.300e-05
1250/2 -3.517520 0.156496 1229.927220 18.844707 -715.499719 0.00000200 up 7.600e-06
1250/3 -3.442031 0.162441 1276.643815 20.103568 -6130.152005 0.00000372 up 1.070e-04
1250/4 -3.446332 0.158141 1242.853435 19.863498 -1670.919533 0.00000301 up 1.200e-04
1500/1 -3.407148 0.191725 1506.791265 20.514536 -5818.966094 0.00000371 up 1.210e-04
2000/1 -3.322322 0.253316 1990.844830 21.630510 -3034.937367 0.00000600 up 1.690e-04
500/1 -3.683110 0.062623 492.161814 17.045272 -29.102663 0.00000016 up 1.260e-08
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/5c6100bc-0916-4963-afdb-3f08a9874fd7/Al/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/5c6100bc-0916-4963-afdb-3f08a9874fd7/Al/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 4 | 0 | 4
1125 | 1 | 3 | 4
1250 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1098.74 K
Uncertainty = 36.05 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/5c6100bc-0916-4963-afdb-3f08a9874fd7/Al/Dir_lammps/cost_table.out
Collected 43 log files
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Computational cost summary:
Number of trajectories (temp/id) = 15
Total log files (incl. subruns) = 43
Total wall time = 2:33:51
Total seconds = 9231
Total GPU hours = 2.56
====================================
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 1098.741752669858
STD_LMP = 36.050831182056406
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -3.59952294
PBE_energy_eV_per_atom = -3.57542244
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -3.46714510
PBE_energy_eV_per_atom = -3.44651345
DH_LMP_raw_PBE = 0.13237783 eV/atom
DH_LMP_PBE = 0.11487692 eV/atom
DH_PBE = 0.11140808 eV/atom
Cp_solid_PBE = 1.72760335e-04 eV/atom/K
Cp_liquid_PBE = 1.77257892e-04 eV/atom/K
Cp_avg_PBE = 1.75009114e-04 eV/atom/K
DeltaT_PBE = 100.00 K
DH_raw_PBE = 0.12890899 eV/atom
MT_PBE = 1065.56392727 K
Al1 1.0 2.4733290000000001 0.0000000000000000 1.4279770000000001 0.8244429999999990 2.3318770000000000 1.4279770000000001 0.0000000000000000 0.0000000000000000 2.8559549999999998 Al 1 direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 Al
No output files have been received yet.