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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Generating solid with radius = 11
*** Generate a supercell from the current unitcell ***
The supercell is:
0.0000000000000000 0.0000000000000000 -10.033910000000001
-7.8214699999999997 8.1283110000000001 0.0000000000000000
7.8214700000000006 8.1283110000000001 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.034 11.280 11.280 87.796 90.000 90.000
In UNIT-cell, number of atoms: 2 2 total: 4
Inverse Matrix is:
0.0000000000000000 -6.3926602032610247E-002 6.3926602032610247E-002
0.0000000000000000 6.1513394357081065E-002 6.1513394357081065E-002
-9.9662046002007190E-002 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 60 60 total: 120
POSCAR_STRCT atoms = 120
Accepted radius = 11 with 120 atoms
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/data/qhong7/qhong7/sluschi_auto/96936804-868c-4a0f-9b26-804c9ae01904/Al2N2/Dir_lammps
['Al', 'N']
elements: ['Al', 'N']
counts: [60, 60]
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 = 207.300819
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 17908.017000
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -31742.474800
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -7807.269360
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 17909.513600
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = 4986.801984
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0025000000000002
==============================
Iteration 1
Current scale = 1.0025000000000002
Pressure = 25893.874000
New scale = 1.0125000000000002
==============================
Iteration 2
Current scale = 1.0125000000000002
Pressure = -15896.600250
Step reduced to 0.005
New scale = 1.0075000000000003
==============================
Iteration 3
Current scale = 1.0075000000000003
Pressure = 3658.881457
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0075000000000003
==============================
Iteration 1
Current scale = 1.0075000000000003
Pressure = 75876.252300
New scale = 1.0175000000000003
==============================
Iteration 2
Current scale = 1.0175000000000003
Pressure = 36838.425200
New scale = 1.0275000000000003
==============================
Iteration 3
Current scale = 1.0275000000000003
Pressure = 12212.564032
New scale = 1.0375000000000003
==============================
Iteration 4
Current scale = 1.0375000000000003
Pressure = -27385.432260
Step reduced to 0.005
New scale = 1.0325000000000004
==============================
Iteration 5
Current scale = 1.0325000000000004
Pressure = -315.506510
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/96936804-868c-4a0f-9b26-804c9ae01904/Al2N2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/96936804-868c-4a0f-9b26-804c9ae01904/Al2N2/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 = 6633.01 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6635.9460084466282
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: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = 35631.743890
New scale = 1.0425000000000004
==============================
Iteration 2
Current scale = 1.0425000000000004
Pressure = 13723.195548
New scale = 1.0525000000000004
==============================
Iteration 3
Current scale = 1.0525000000000004
Pressure = -1057.959600
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/96936804-868c-4a0f-9b26-804c9ae01904/Al2N2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/96936804-868c-4a0f-9b26-804c9ae01904/Al2N2/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 = 9725.15 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9703.2797790847708
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: 1.0525000000000004
==============================
Iteration 1
Current scale = 1.0525000000000004
Pressure = 14814.680560
New scale = 1.0625000000000004
==============================
Iteration 2
Current scale = 1.0625000000000004
Pressure = 5439.984594
New scale = 1.0725000000000005
==============================
Iteration 3
Current scale = 1.0725000000000005
Pressure = -13594.209510
Step reduced to 0.005
New scale = 1.0675000000000006
==============================
Iteration 4
Current scale = 1.0675000000000006
Pressure = -6851.428360
New scale = 1.0625000000000007
==============================
Iteration 5
Current scale = 1.0625000000000007
Pressure = 11774.844650
Step reduced to 0.0025
New scale = 1.0650000000000006
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/96936804-868c-4a0f-9b26-804c9ae01904/Al2N2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/96936804-868c-4a0f-9b26-804c9ae01904/Al2N2/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 = 14277.60 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14275.562084038858
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: 1.0525000000000004
==============================
Iteration 1
Current scale = 1.0525000000000004
Pressure = -527.135790
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/96936804-868c-4a0f-9b26-804c9ae01904/Al2N2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/96936804-868c-4a0f-9b26-804c9ae01904/Al2N2/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 = 13791.11 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3278.7642790000000 13789.557720628552
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: 1.0525000000000004
==============================
Iteration 1
Current scale = 1.0525000000000004
Pressure = 11919.276280
New scale = 1.0625000000000004
==============================
Iteration 2
Current scale = 1.0625000000000004
Pressure = -13539.169320
Step reduced to 0.005
New scale = 1.0575000000000006
==============================
Iteration 3
Current scale = 1.0575000000000006
Pressure = 872.707005
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0575000000000006
==============================
Iteration 1
Current scale = 1.0575000000000006
Pressure = 2891.330732
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0575000000000006
==============================
Iteration 1
Current scale = 1.0575000000000006
Pressure = -868.056960
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: 1.0650000000000006
==============================
Iteration 1
Current scale = 1.0650000000000006
Pressure = -9918.929140
Step reduced to 0.005
New scale = 1.0600000000000007
==============================
Iteration 2
Current scale = 1.0600000000000007
Pressure = 9410.454062
Step reduced to 0.0025
New scale = 1.0625000000000007
==============================
Iteration 3
Current scale = 1.0625000000000007
Pressure = 10946.654010
New scale = 1.0650000000000006
==============================
Iteration 4
Current scale = 1.0650000000000006
Pressure = 1244.525222
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0650000000000006
==============================
Iteration 1
Current scale = 1.0650000000000006
Pressure = 2327.341380
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0650000000000006
==============================
Iteration 1
Current scale = 1.0650000000000006
=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 3398.5331830621017
STD_LMP = 107.53510673716431
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -6.92157490
PBE_energy_eV_per_atom = -6.92537534
N_solid_PBE = 4
SEM_lammps_solid_PBE = 7.68885025e-03 eV/atom
SEM_PBE_solid = 7.60140242e-03 eV/atom
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -6.41785667
PBE_energy_eV_per_atom = -6.43349703
N_liquid_PBE = 4
SEM_lammps_liquid_PBE = 8.32978701e-02 eV/atom
SEM_PBE_liquid = 8.19771265e-02 eV/atom
DH_LMP_raw_PBE = 0.50371823 eV/atom
DH_LMP_PBE = 0.50371823 eV/atom
DH_PBE = 0.49187831 eV/atom
STD_DH_LMP_PBE = 8.36519790e-02 eV/atom
STD_DH_PBE = 8.23287957e-02 eV/atom
COV_DH_PBE_LMP = 6.88678966e-03 (eV/atom)^2
DH_raw_PBE = 0.49187831 eV/atom
MT_PBE = 3318.65048698 K
STD_PBE = 105.17192773 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 3398.5331830621017
STD_LMP = 107.53510673716431
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = -6.92157490
R2SCAN_energy_eV_per_atom = -9.02657559
N_solid_R2SCAN = 4
SEM_lammps_solid_R2SCAN = 7.68885025e-03 eV/atom
SEM_R2SCAN_solid = 9.34369583e-03 eV/atom
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = -6.41785667
R2SCAN_energy_eV_per_atom = -8.47453272
N_liquid_R2SCAN = 4
SEM_lammps_liquid_R2SCAN = 8.32978701e-02 eV/atom
SEM_R2SCAN_liquid = 9.01529360e-02 eV/atom
DH_LMP_raw_R2SCAN = 0.50371823 eV/atom
DH_LMP_R2SCAN = 0.50371823 eV/atom
DH_R2SCAN = 0.55204287 eV/atom
STD_DH_LMP_R2SCAN = 8.36519790e-02 eV/atom
STD_DH_R2SCAN = 9.06358457e-02 eV/atom
COV_DH_R2SCAN_LMP = 7.58006045e-03 (eV/atom)^2
DH_raw_R2SCAN = 0.55204287 eV/atom
MT_R2SCAN = 3724.57437215 K
STD_R2SCAN = 118.82210740 K
=== DFT corrections end ===
Pressure = -1389.840570
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/96936804-868c-4a0f-9b26-804c9ae01904/Al2N2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/96936804-868c-4a0f-9b26-804c9ae01904/Al2N2/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 4
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 | 4 | 0 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3399.02 K
Uncertainty = 107.98 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3399.4233054772276 107.53435169581742
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 4 0 4
3600 0 4 4
current fit
1 3399.4233054772276 107.53435169581742
possibilities:
current fit
0 3399.4233054772276 107.53435169581742
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 -7.311283 0.129656 1007.259092 10.821863 3692.356704 -0.00000002 down 3.610e-09 Cm (8)
1500/1 -7.238676 0.192743 1497.366475 10.944980 2476.646848 0.00000034 up 7.070e-09 Cmc2_1 (36)
2000/1 -7.128423 0.255537 1985.188310 10.924628 31930.240600 -0.00000792 down 3.850e-08 P1 (1)
2800/1 -7.003105 0.361011 2804.587460 11.339024 16087.844405 -0.00002601 down 1.430e-07 P1 (1)
3200/1 -6.918482 0.419442 3258.522695 11.624880 -34.283734 -0.00002251 down 9.260e-09 P1 (1)
3200/2 -6.895660 0.413903 3215.492725 11.785125 -17413.875531 -0.00003994 down 4.640e-07 P1 (1)
3200/3 -6.915775 0.412549 3204.972815 11.551713 10234.139297 -0.00002468 down 5.810e-08 P1 (1)
3200/4 -6.874175 0.417355 3242.305755 11.817080 -27275.471115 -0.00003459 down 1.170e-08 P1 (1)
3600/1 -6.272952 0.461669 3586.567105 13.271475 14457.843765 0.00000788 up 7.380e-05 P1 (1)
3600/2 -6.553872 0.472277 3668.983090 12.768910 -24183.275880 -0.00002732 down 9.730e-06 P1 (1)
3600/3 -6.270309 0.459497 3569.696585 13.229528 16261.600320 0.00000782 up 6.040e-05 P1 (1)
3600/4 -6.470016 0.470514 3655.287115 12.843473 -15412.989665 -0.00001673 down 3.090e-05 P1 (1)
500/1 -7.377727 0.064087 497.875981 10.730215 -351.891684 0.00000019 up 1.370e-10 P6_3mc (186)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/96936804-868c-4a0f-9b26-804c9ae01904/Al2N2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/96936804-868c-4a0f-9b26-804c9ae01904/Al2N2/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 4
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 | 4 | 0 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3398.53 K
Uncertainty = 107.54 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/96936804-868c-4a0f-9b26-804c9ae01904/Al2N2/Dir_lammps/cost_table.out
Collected 47 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 13
Total log files (incl. subruns) = 47
Total wall time = 1:44:44
Total seconds = 6284
Total GPU hours = 1.75
====================================
Al2 N2 1.0 3.1285880000000001 0.0000000000000000 0.0000000000000000 -1.5642940000000001 2.7094369999999999 0.0000000000000000 0.0000000000000000 0.0000000000000000 5.0169550000000003 Al N 2 2 direct 0.6666670000000000 0.3333330000000000 0.4992870000000000 Al 0.3333330000000000 0.6666670000000000 0.9992870000000000 Al 0.6666670000000000 0.3333330000000000 0.8807130000000000 N 0.3333330000000000 0.6666670000000000 0.3807130000000000 N
No output files have been received yet.