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:
1.0100000000790033E-006 9.0213786799999998 5.8294955000000002
-7.8127441300000005 -4.5106893399999999 5.8294955000000002
7.8127431200000004 -4.5106893399999999 5.8294955000000002
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.741 10.741 10.741 93.334 93.334 93.334
In UNIT-cell, number of atoms: 3 3 total: 6
Inverse Matrix is:
0.0000000000000000 -6.3998004286234339E-002 6.3998004286234339E-002
7.3898534837545118E-002 -3.6949260253794046E-002 -3.6949274583751066E-002
5.7180476995536460E-002 5.7180476995536460E-002 5.7180476995536460E-002
In SUPER-cell, number of atoms: 54 54 total: 108
POSCAR_STRCT atoms = 108
Accepted radius = 11 with 108 atoms
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/data/qhong7/qhong7/sluschi_auto/3e3c04c2-1d92-445c-a357-a8d61a855942/Ta3N3/Dir_lammps
['Ta', 'N']
elements: ['Ta', 'N']
counts: [54, 54]
solid atom IDs: 1:108
liquid atom IDs: 109:216
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 = -9481.402120
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 25375.810690
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = 7718.940495
New scale = 0.9999999999999999
==============================
Iteration 4
Current scale = 0.9999999999999999
Pressure = -9481.404540
Step reduced to 0.00125
New scale = 0.9987499999999999
==============================
Iteration 5
Current scale = 0.9987499999999999
Pressure = -942.413859
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.9987499999999999
==============================
Iteration 1
Current scale = 0.9987499999999999
Pressure = 22878.777000
New scale = 1.0087499999999998
==============================
Iteration 2
Current scale = 1.0087499999999998
Pressure = -47925.967000
Step reduced to 0.005
New scale = 1.00375
==============================
Iteration 3
Current scale = 1.00375
Pressure = -15295.078310
New scale = 0.9987499999999999
==============================
Iteration 4
Current scale = 0.9987499999999999
Pressure = 22846.110900
Step reduced to 0.0025
New scale = 1.00125
==============================
Iteration 5
Current scale = 1.00125
Pressure = 3191.205296
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.00125
==============================
Iteration 1
Current scale = 1.00125
Pressure = 70294.081600
New scale = 1.01125
==============================
Iteration 2
Current scale = 1.01125
Pressure = -1602.443127
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.01125
==============================
Iteration 1
Current scale = 1.01125
Pressure = 98009.293800
New scale = 1.02125
==============================
Iteration 2
Current scale = 1.02125
Pressure = 35559.263000
New scale = 1.03125
==============================
Iteration 3
Current scale = 1.03125
Pressure = -15153.992827
Step reduced to 0.005
New scale = 1.02625
==============================
Iteration 4
Current scale = 1.02625
Pressure = 924.969815
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/3e3c04c2-1d92-445c-a357-a8d61a855942/Ta3N3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/3e3c04c2-1d92-445c-a357-a8d61a855942/Ta3N3/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 = 6607.34 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6617.8381023269103
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: 1.02625
==============================
Iteration 1
Current scale = 1.02625
Pressure = 67015.414300
New scale = 1.0362500000000001
==============================
Iteration 2
Current scale = 1.0362500000000001
Pressure = 23996.443907
New scale = 1.0462500000000001
==============================
Iteration 3
Current scale = 1.0462500000000001
Pressure = -26733.144966
Step reduced to 0.005
New scale = 1.0412500000000002
==============================
Iteration 4
Current scale = 1.0412500000000002
Pressure = 658.492720
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/3e3c04c2-1d92-445c-a357-a8d61a855942/Ta3N3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/3e3c04c2-1d92-445c-a357-a8d61a855942/Ta3N3/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 4
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 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2050.41 K
Uncertainty = 10819.34 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10805.182512719095
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2400.0000000000000 K
2400, 2400, 1
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1000 ...
Using closest available scale or default: 1.02625
==============================
Iteration 1
Current scale = 1.02625
Pressure = 21526.718300
New scale = 1.0362500000000001
==============================
Iteration 2
Current scale = 1.0362500000000001
Pressure = -4105.790630
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/3e3c04c2-1d92-445c-a357-a8d61a855942/Ta3N3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/3e3c04c2-1d92-445c-a357-a8d61a855942/Ta3N3/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 4
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
2400 | 0 | 1 | 1
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2049.89 K
Uncertainty = 10843.23 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2049.8939384000000 10879.034644950563
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 0 1 1
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.02625
==============================
Iteration 1
Current scale = 1.02625
Pressure = -822.249118
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.02625
==============================
Iteration 1
Current scale = 1.02625
Pressure = 6142.578703
New scale = 1.0362500000000001
==============================
Iteration 2
Current scale = 1.0362500000000001
Pressure = -49697.821900
Step reduced to 0.005
New scale = 1.0312500000000002
==============================
Iteration 3
Current scale = 1.0312500000000002
Pressure = -14759.248571
New scale = 1.0262500000000003
==============================
Iteration 4
Current scale = 1.0262500000000003
Pressure = 1803.956620
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0262500000000003
==============================
Iteration 1
Current scale = 1.0262500000000003
Pressure = 16192.546200
New scale = 1.0362500000000003
==============================
Iteration 2
Current scale = 1.0362500000000003
Pressure = -29879.154467
Step reduced to 0.005
New scale = 1.0312500000000004
==============================
Iteration 3
Current scale = 1.0312500000000004
Pressure = 3464.602110
Converged!
Now running full trajectory...
=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 2454.7297928448656
STD_LMP = 107.88371102841377
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -10.55968880
PBE_energy_eV_per_atom = -10.56540580
N_solid_PBE = 5
SEM_lammps_solid_PBE = 1.89805194e-02 eV/atom
SEM_PBE_solid = 1.86528576e-02 eV/atom
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -10.59132901
PBE_energy_eV_per_atom = -10.59881081
N_liquid_PBE = 3
SEM_lammps_liquid_PBE = 9.00877195e-03 eV/atom
SEM_PBE_liquid = 6.37869890e-03 eV/atom
DH_LMP_raw_PBE = -0.03164022 eV/atom
DH_LMP_PBE = -0.03164022 eV/atom
DH_PBE = -0.03340501 eV/atom
STD_DH_LMP_PBE = 2.10099522e-02 eV/atom
STD_DH_PBE = 1.97133685e-02 eV/atom
COV_DH_PBE_LMP = 4.09327906e-04 (eV/atom)^2
DH_raw_PBE = -0.03340501 eV/atom
MT_PBE = 2591.64733717 K
STD_PBE = 333.58392666 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 2454.7297928448656
STD_LMP = 107.88371102841377
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = -10.55968880
R2SCAN_energy_eV_per_atom = -29.47214610
N_solid_R2SCAN = 5
SEM_lammps_solid_R2SCAN = 1.89805194e-02 eV/atom
SEM_R2SCAN_solid = 2.03670764e-02 eV/atom
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = -10.59132901
R2SCAN_energy_eV_per_atom = -29.50571636
N_liquid_R2SCAN = 3
SEM_lammps_liquid_R2SCAN = 9.00877195e-03 eV/atom
SEM_R2SCAN_liquid = 6.14151084e-03 eV/atom
DH_LMP_raw_R2SCAN = -0.03164022 eV/atom
DH_LMP_R2SCAN = -0.03164022 eV/atom
DH_R2SCAN = -0.03357026 eV/atom
STD_DH_LMP_R2SCAN = 2.10099522e-02 eV/atom
STD_DH_R2SCAN = 2.12728925e-02 eV/atom
COV_DH_R2SCAN_LMP = 4.39394457e-04 (eV/atom)^2
DH_raw_R2SCAN = -0.03357026 eV/atom
MT_R2SCAN = 2604.46756000 K
STD_R2SCAN = 340.22675893 K
=== DFT corrections end ===
Completed!
==============================
2400, 2400, 4
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1100 ...
Using scale from current temperature folder: 1.0362500000000001
==============================
Iteration 1
Current scale = 1.0362500000000001
Pressure = 3943.912152
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0362500000000001
==============================
Iteration 1
Current scale = 1.0362500000000001
Pressure = -12667.225040
Step reduced to 0.005
New scale = 1.0312500000000002
==============================
Iteration 2
Current scale = 1.0312500000000002
Pressure = 9556.618280
Step reduced to 0.0025
New scale = 1.0337500000000002
==============================
Iteration 3
Current scale = 1.0337500000000002
Pressure = -1678.626430
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0337500000000002
==============================
Iteration 1
Current scale = 1.0337500000000002
Pressure = 21756.750900
New scale = 1.0437500000000002
==============================
Iteration 2
Current scale = 1.0437500000000002
Pressure = -28642.494120
Step reduced to 0.005
New scale = 1.0387500000000003
==============================
Iteration 3
Current scale = 1.0387500000000003
Pressure = -11504.276890
New scale = 1.0337500000000004
==============================
Iteration 4
Current scale = 1.0337500000000004
Pressure = 1487.546290
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/3e3c04c2-1d92-445c-a357-a8d61a855942/Ta3N3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/3e3c04c2-1d92-445c-a357-a8d61a855942/Ta3N3/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 3
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 4 | 0 | 4
2400 | 2 | 2 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2405.01 K
Uncertainty = 9733.22 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2405.0110374152005 9748.2312183787690
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 2 2 4
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0412500000000002=====================
Iteration 1
Current scale = 1.0412500000000002
Pressure = 2390.607000
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0412500000000002
==============================
Iteration 1
Current scale = 1.0412500000000002
Pressure = -3619.230480
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0412500000000002
==============================
Iteration 1
Current scale = 1.0412500000000002
Pressure = -1282.450150
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
Wrote /data/qhong7/qhong7/sluschi_auto/3e3c04c2-1d92-445c-a357-a8d61a855942/Ta3N3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/3e3c04c2-1d92-445c-a357-a8d61a855942/Ta3N3/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 4 | 0 | 4
2400 | 2 | 2 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2410.96 K
Uncertainty = 150.45 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2411.7646613251977 151.36389640851482
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 2 2 4
2800 0 4 4
current fit
1 2411.7646613251977 151.36389640851482
possibilities:
current fit
0 2411.7646613251977 151.36389640851482
possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 8 MD duplicate(s) at 2400.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
2600, 2600, 4
Adaptive temp step = 100
2600
Start running job (temp, id) 2600 1000 ...
Using closest available scale or default: 1.0337500000000004
==============================
Iteration 1
Current scale = 1.0337500000000004
Pressure = 18174.506390
New scale = 1.0437500000000004
==============================
Iteration 2
Current scale = 1.0437500000000004
Pressure = -18043.017450
Step reduced to 0.005
New scale = 1.0387500000000005
==============================
Iteration 3
Current scale = 1.0387500000000005
Pressure = -8802.888500
New scale = 1.0337500000000006
==============================
Iteration 4
Current scale = 1.0337500000000006
Pressure = 16981.171910
Step reduced to 0.0025
New scale = 1.0362500000000006
==============================
Iteration 5
Current scale = 1.0362500000000006
Pressure = 826.826915
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1100 ...
Using scale from current temperature folder: 1.0362500000000006
==============================
Iteration 1
Current scale = 1.0362500000000006
Pressure = 13670.852413
New scale = 1.0462500000000006
==============================
Iteration 2
Current scale = 1.0462500000000006
Pressure = -41851.951900
Step reduced to 0.005
New scale = 1.0412500000000007
==============================
Iteration 3
Current scale = 1.0412500000000007
Pressure = -24301.435565
New scale = 1.0362500000000008
==============================
Iteration 4
Current scale = 1.0362500000000008
Pressure = -2186.397860
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1200 ...
Using scale from current temperature folder: 1.0362500000000008
==============================
Iteration 1
Current scale = 1.0362500000000008
Pressure = 963.093050
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1300 ...
Using scale from current temperature folder: 1.0362500000000008
==============================
Iteration 1
Current scale = 1.0362500000000008
Pressure = -326.935541
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 8
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1400 ...
Using scale from current temperature folder: 1.0337500000000004
==============================
Iteration 1
Current scale = 1.0337500000000004
Pressure = -3244.284850
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1500 ...
Using scale from current temperature folder: 1.0337500000000004
==============================
Iteration 1
Current scale = 1.0337500000000004
Pressure = 1579.642480
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1600 ...
Using scale from current temperature folder: 1.0337500000000004
==============================
Iteration 1
Current scale = 1.0337500000000004
Pressure = 5535.072660
New scale = 1.0437500000000004
==============================
Iteration 2
Current scale = 1.0437500000000004
Pressure = -32657.498280
Step reduced to 0.005
New scale = 1.0387500000000005
==============================
Iteration 3
Current scale = 1.0387500000000005
Pressure = -18618.903870
New scale = 1.0337500000000006
==============================
Iteration 4
Current scale = 1.0337500000000006
Pressure = 15545.058520
Step reduced to 0.0025
New scale = 1.0362500000000006
==============================
Iteration 5
Current scale = 1.0362500000000006
Pressure = -9028.419570
Step reduced to 0.00125
New scale = 1.0350000000000006
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1700 ...
Using scale from current temperature folder: 1.0350000000000006
==============================
Iteration 1
Current scale = 1.0350000000000006
Pressure = 6105.597317
New scale = 1.0450000000000006
==============================
Iteration 2
Current scale = 1.0450000000000006
Pressure = -54314.235100
Step reduced to 0.005
New scale = 1.0400000000000007
==============================
Iteration 3
Current scale = 1.0400000000000007
Pressure = -18221.027151
New scale = 1.0350000000000008
==============================
Iteration 4
Current scale = 1.0350000000000008
Pressure = 937.917580
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/3e3c04c2-1d92-445c-a357-a8d61a855942/Ta3N3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/3e3c04c2-1d92-445c-a357-a8d61a855942/Ta3N3/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 13
liquid = 10
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 4 | 0 | 4
2400 | 5 | 3 | 8
2600 | 1 | 3 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2454.88 K
Uncertainty = 107.95 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperarature and std error: 2454.4000634100130 108.90482804163342
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 5 3 8
2600 1 3 4
2800 0 4 4
current fit
1 2454.4000634100130 108.90482804163342
possibilities:
current fit
1 2455.1027339001821 108.70573621546959
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 -11.058215 0.129046 1002.985228 11.850210 -1920.625504 -0.00000013 down 5.110e-09 P1 (1)
1500/1 -10.867679 0.191082 1485.151195 12.114359 3113.490647 -0.00000085 down 7.840e-08 P1 (1)
2000/1 -10.721653 0.260515 2024.804715 12.491978 2411.247184 -0.00001068 down 6.320e-07 P1 (1)
2000/2 -10.730996 0.257754 2003.343265 12.419291 11841.623425 -0.00000882 down 1.450e-06 P1 (1)
2000/3 -10.848639 0.252913 1965.723265 12.058714 31361.104290 -0.00000782 down 2.340e-07 P1 (1)
2000/4 -10.759588 0.255757 1987.821370 12.256644 24118.486085 -0.00001680 down 1.020e-07 P1 (1)
2400/1 -10.570451 0.308065 2394.383300 12.798817 5540.962455 -0.00000338 down 3.230e-06 P1 (1)
2400/2 -10.587516 0.308183 2395.293625 12.850181 13017.133000 -0.00000777 down 2.020e-06 P1 (1)
2400/3 -10.561063 0.310390 2412.453485 12.914153 9187.874009 -0.00000420 down 9.550e-09 P1 (1)
2400/4 -10.593427 0.309561 2406.005070 12.946953 -9672.821286 -0.00000880 down 3.530e-06 P1 (1)
2400/5 -10.505869 0.309441 2405.077145 13.252396 -9061.672578 0.00000016 up 2.210e-06 P1 (1)
2400/6 -10.596500 0.313340 2435.378775 12.820306 -5469.650225 -0.00000579 down 1.960e-06 P1 (1)
2400/7 -10.564383 0.303418 2358.260535 12.913317 -5129.678439 -0.00000481 down 3.470e-06 P1 (1)
2400/8 -10.567981 0.309452 2405.159415 12.888994 7229.110825 -0.00000218 down 1.750e-06 P1 (1)
2600/1 -10.447012 0.328244 2551.213900 13.246700 -1554.948995 0.00000730 up 6.680e-06 P1 (1)
2600/2 -10.511708 0.337531 2623.401870 13.067603 3806.684705 0.00000251 up 2.020e-06 P1 (1)
2600/3 -10.424153 0.333026 2588.385355 13.361966 11012.890201 0.00001276 up 1.000e-05 P1 (1)
2600/4 -10.488344 0.334299 2598.281775 13.179488 15565.948210 0.00000266 up 5.470e-06 P1 (1)
2800/1 -10.304770 0.352352 2738.589675 13.860421 13395.717999 0.00001812 up 3.070e-05 P1 (1)
2800/2 -10.331004 0.361112 2806.678980 13.819428 17101.459110 0.00000707 up 1.350e-05 P1 (1)
2800/3 -10.337203 0.356402 2770.067120 13.662911 26452.517580 0.00001534 up 1.230e-05 P1 (1)
2800/4 -10.311922 0.356356 2769.716085 13.885117 18711.269856 0.00001493 up 1.810e-05 P1 (1)
500/1 -11.126557 0.065066 505.711424 11.715330 -205.577695 -0.00000021 down 4.630e-09 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/3e3c04c2-1d92-445c-a357-a8d61a855942/Ta3N3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/3e3c04c2-1d92-445c-a357-a8d61a855942/Ta3N3/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 13
liquid = 10
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 4 | 0 | 4
2400 | 5 | 3 | 8
2600 | 1 | 3 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2454.73 K
Uncertainty = 107.88 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/3e3c04c2-1d92-445c-a357-a8d61a855942/Ta3N3/Dir_lammps/cost_table.out
Collected 86 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 23
Total log files (incl. subruns) = 86
Total wall time = 2:54:05
Total seconds = 10445
Total GPU hours = 2.90
====================================
Ta3 N3 1.0 5.2084957500000000 0.0000000000000000 0.0000000000000000 -2.6042473700000000 4.5106893399999999 -0.0000000000000000 0.0000000000000000 -0.0000000000000000 2.9147477500000001 Ta N 3 3 direct 0.0000000000000000 -0.0000000000000000 0.0000000000000000 Ta 0.3333330000000000 0.6666670000000000 0.5000000000000000 Ta 0.6666670000000000 0.3333330000000000 0.5000000000000000 Ta 0.3923921700000000 -0.0000000000000000 0.0000000000000000 N 0.6076078300000000 0.6076078300000000 -0.0000000000000000 N -0.0000000000000000 0.3923921700000000 0.0000000000000000 N
No output files have been received yet.