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:
-1.9287020748000001 -3.3406125207000001 13.637996536599999
11.572223663400001 0.0000000000000000 0.0000000000000000
-1.3345000000000001E-006 10.021838188200000 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
14.173 11.572 10.022 90.000 103.633 97.821
In UNIT-cell, number of atoms: 15 15 30 total: 60
Inverse Matrix is:
0.0000000000000000 8.6413815450417333E-002 -0.0000000000000000
-0.0000000000000000 1.1506794916561525E-008 9.9782093985255990E-002
7.3324553010137627E-002 1.2220749810506838E-002 2.4441516143097034E-002
In SUPER-cell, number of atoms: 30 30 60 total: 120
POSCAR_STRCT atoms = 120
Accepted radius = 11 with 120 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/4927ca2e-9d34-45bb-867f-35d2a217c1af/N15C15Zr30/Dir_lammps
['N', 'C', 'Zr']
elements: ['N', 'C', 'Zr']
counts: [30, 30, 60]
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 = -14323.478400
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 14931.258350
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = -97.566522
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.9974999999999999
==============================
Iteration 1
Current scale = 0.9974999999999999
Pressure = 24469.697380
New scale = 1.0074999999999998
==============================
Iteration 2
Current scale = 1.0074999999999998
Pressure = -35238.202000
Step reduced to 0.005
New scale = 1.0025
==============================
Iteration 3
Current scale = 1.0025
Pressure = -6475.482080
New scale = 0.9974999999999999
==============================
Iteration 4
Current scale = 0.9974999999999999
Pressure = 24469.697380
Step reduced to 0.0025
New scale = 0.9999999999999999
==============================
Iteration 5
Current scale = 0.9999999999999999
Pressure = 8986.400550
New scale = 1.0025
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0025
==============================
Iteration 1
Current scale = 1.0025
Pressure = 22622.901360
New scale = 1.0125
==============================
Iteration 2
Current scale = 1.0125
Pressure = -32651.952800
Step reduced to 0.005
New scale = 1.0075
==============================
Iteration 3
Current scale = 1.0075
Pressure = -6317.051804
New scale = 1.0025000000000002
==============================
Iteration 4
Current scale = 1.0025000000000002
Pressure = 22622.901360
Step reduced to 0.0025
New scale = 1.0050000000000001
==============================
Iteration 5
Current scale = 1.0050000000000001
Pressure = 7767.816390
New scale = 1.0075
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0075
==============================
Iteration 1
Current scale = 1.0075
Pressure = 19452.462200
New scale = 1.0175
==============================
Iteration 2
Current scale = 1.0175
Pressure = -32063.055100
Step reduced to 0.005
New scale = 1.0125000000000002
==============================
Iteration 3
Current scale = 1.0125000000000002
Pressure = -7557.161746
New scale = 1.0075000000000003
==============================
Iteration 4
Current scale = 1.0075000000000003
Pressure = 19452.462200
Step reduced to 0.0025
New scale = 1.0100000000000002
==============================
Iteration 5
Current scale = 1.0100000000000002
Pressure = 4928.559420
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/4927ca2e-9d34-45bb-867f-35d2a217c1af/N15C15Zr30/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/4927ca2e-9d34-45bb-867f-35d2a217c1af/N15C15Zr30/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 = 6643.59 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6634.2332805793030
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: 1.0100000000000002
==============================
Iteration 1
Current scale = 1.0100000000000002
Pressure = 49767.105020
New scale = 1.0200000000000002
==============================
Iteration 2
Current scale = 1.0200000000000002
Pressure = 27.825968
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/4927ca2e-9d34-45bb-867f-35d2a217c1af/N15C15Zr30/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/4927ca2e-9d34-45bb-867f-35d2a217c1af/N15C15Zr30/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 = 9742.07 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9738.7690957322757
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: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 71970.511300
New scale = 1.0300000000000002
==============================
Iteration 2
Current scale = 1.0300000000000002
Pressure = 16128.023400
New scale = 1.0400000000000003
==============================
Iteration 3
Current scale = 1.0400000000000003
Pressure = -4034.450820
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/4927ca2e-9d34-45bb-867f-35d2a217c1af/N15C15Zr30/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/4927ca2e-9d34-45bb-867f-35d2a217c1af/N15C15Zr30/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 6
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
3600 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3687.32 K
Uncertainty = 12746.46 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12739.288863475664
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 4400.0 K
4400, 4400, 1
Adaptive temp step = 100
4400
Start running job (temp, id) 4400 1000 ...
Using closest available scale or default: 1.0400000000000003
==============================
Iteration 1
Current scale = 1.0400000000000003
Pressure = 68808.419800
New scale = 1.0500000000000003
==============================
Iteration 2
Current scale = 1.0500000000000003
Pressure = 38916.347300
New scale = 1.0600000000000003
==============================
Iteration 3
Current scale = 1.0600000000000003
Pressure = 9069.559280
New scale = 1.0700000000000003
==============================
Iteration 4
Current scale = 1.0700000000000003
Pressure = 7567.511490
New scale = 1.0800000000000003
==============================
Iteration 5
Current scale = 1.0800000000000003
Pressure = -6379.929550
Step reduced to 0.005
New scale = 1.0750000000000004
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/4927ca2e-9d34-45bb-867f-35d2a217c1af/N15C15Zr30/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/4927ca2e-9d34-45bb-867f-35d2a217c1af/N15C15Zr30/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
3600 | 1 | 0 | 1
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3690.31 K
Uncertainty = 17723.61 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3690.3093469999999 17737.557758330782
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4400 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 4000.0000000000000 K
4000, 4000, 1
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1000 ...
Using closest available scale or default: 1.0750000000000004
==============================
Iteration 1
Current scale = 1.0750000000000004
Pressure = -43363.263390
Step reduced to 0.005
New scale = 1.0700000000000005
==============================
Iteration 2
Current scale = 1.0700000000000005
Pressure = -48724.216700
New scale = 1.0650000000000006
==============================
Iteration 3
Current scale = 1.0650000000000006
Pressure = -31904.274030
New scale = 1.0600000000000007
==============================
Iteration 4
Current scale = 1.0600000000000007
Pressure = -32563.913460
New scale = 1.0550000000000008
==============================
Iteration 5
Current scale = 1.0550000000000008
Pressure = -18288.877890
New scale = 1.050000000000001
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/4927ca2e-9d34-45bb-867f-35d2a217c1af/N15C15Zr30/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/4927ca2e-9d34-45bb-867f-35d2a217c1af/N15C15Zr30/Dir_lammps/summary.out
Collected 8 folders
Wrote phase_pred.csv
Label counts:
solid = 7
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 | 1 | 0 | 1
4000 | 1 | 0 | 1
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4146.51 K
Uncertainty = 16747.79 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4146.5076458124995 16690.220393986874
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4000 1 0 1
4400 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
4000, 4000, 4
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1100 ...
Using scale from current temperature folder: 1.050000000000001
==============================
Iteration 1
Current scale = 1.050000000000001
Pressure = 3123.750770
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1200 ...
Using scale from current temperature folder: 1.050000000000001
==============================
Iteration 1
Current scale = 1.050000000000001
Pressure = 1079.229910
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1300 ...
Using scale from current temperature folder: 1.050000000000001
==============================
Iteration 1
Current scale = 1.050000000000001
Pressure = 4330.915382
Converged!
Now running full trajectory...
Completed!
==============================
4400, 4400, 4
Adaptive temp step = 100
4400
Start running job (temp, id) 4400 1100 ...
Using scale from current temperature folder: 1.0750000000000004
==============================
Iteration 1
Current scale = 1.0750000000000004
Pressure = 2476.486970
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1200 ...
Using scale from current temperature folder: 1.0750000000000004
==============================
Iteration 1
Current scale = 1.0750000000000004
Pressure = 8103.955271
New scale = 1.0850000000000004
==============================
Iteration 2
Current scale = 1.0850000000000004
Pressure = -15980.207870
Step reduced to 0.005
New scale = 1.0800000000000005
==============================
Iteration 3
Current scale = 1.0800000000000005
Pressure = -15204.664140
New scale = 1.0750000000000006
==============================
Iteration 4
Current scale = 1.0750000000000006
Pressure = -5856.188850
New scale = 1.0700000000000007
==============================
Iteration 5
Current scale = 1.0700000000000007
Pressure = 3550.484080
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1300 ...
Using scale from current temperature folder: 1.0700000000000007
==============================
Iteration 1
Current scale = 1.0700000000000007
Pressure = 19881.583500
New scale = 1.0800000000000007
==============================
Iteration 2
Current scale = 1.0800000000000007
Pressure = -860.062812
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/4927ca2e-9d34-45bb-867f-35d2a217c1af/N15C15Zr30/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/4927ca2e-9d34-45bb-867f-35d2a217c1af/N15C15Zr30/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 9
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 | 1 | 0 | 1
3600 | 1 | 0 | 1
4000 | 3 | 1 | 4
4400 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4007.16 K
Uncertainty = 1153.87 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4007.1561966164236 1156.6247196388504
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4000 3 1 4
4400 0 4 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
3600, 3600, 4
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1100 ...
Using scale from current temperature folder: 1.0400000000000003
==============================
Iteration 1
Current scale = 1.0400000000000003
Pressure = -11939.378300
Step reduced to 0.005
New scale = 1.0350000000000004
==============================
Iteration 2
Current scale = 1.0350000000000004
Pressure = -24.604780
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = 24425.074500
New scale = 1.0450000000000004
==============================
Iteration 2
Current scale = 1.0450000000000004
Pressure = -9870.975698
Step reduced to 0.005
New scale = 1.0400000000000005
==============================
Iteration 3
Current scale = 1.0400000000000005
Pressure = -9420.004063
New scale = 1.0350000000000006
==============================
Iteration 4
Current scale = 1.0350000000000006
Pressure = 5529.278900
Step reduced to 0.0025
New scale = 1.0375000000000005
==============================
Iteration 5
Current scale = 1.0375000000000005
Pressure = -1680.354313
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0375000000000005
==============================
Iteration 1
Current scale = 1.0375000000000005
Pressure = 13604.739000
New scale = 1.0475000000000005
==============================
Iteration 2
Current scale = 1.0475000000000005
Pressure = -22134.244240
Step reduced to 0.005
New scale = 1.0425000000000006
==============================
Iteration 3
Current scale = 1.0425000000000006
Pressure = -13688.962022
New scale = 1.0375000000000008
==============================
Iteration 4
Current scale = 1.0375000000000008
Pressure = 2409.716864
Converged!
Now running full trajectory...
Completed!
==============================
4000, 4000, 4
Adaptive temp step = 100
4000
4000, 4000, 4
Adaptive temp step = 100
4000
4400, 4400, 4
Adaptive temp step = 100
4400
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 4
Adaptive temp step = 100
4000
Wrote /data/qhong7/qhong7/sluschi_auto/4927ca2e-9d34-45bb-867f-35d2a217c1af/N15C15Zr30/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/4927ca2e-9d34-45bb-867f-35d2a217c1af/N15C15Zr30/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 12
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 | 1 | 0 | 1
3600 | 4 | 0 | 4
4000 | 3 | 1 | 4
4400 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4096.33 K
Uncertainty = 155.41 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4095.5853975441446 155.01654522147160
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 4 0 4
4000 3 1 4
4400 0 4 4
current fit
1 4095.5853975441446 155.01654522147160
possibilities:
current fit
0 4095.5853975441446 155.01654522147160
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 -9.834805 0.130217 1011.619858 12.998811 -1627.527695 -0.00000048 down 1.580e-09 P1 (1)
1500/1 -9.764271 0.194321 1509.622370 13.190306 -119.234614 -0.00000507 down 1.480e-08 P1 (1)
2000/1 -9.691131 0.259563 2016.472530 13.391669 -1076.516137 0.00000025 up 3.810e-07 P1 (1)
2800/1 -9.527809 0.361492 2808.324900 13.882997 -7377.791318 0.00000116 up 6.880e-08 P1 (1)
3600/1 -9.361044 0.458330 3560.632125 14.363156 -4697.189730 -0.00000900 down 3.700e-09 P1 (1)
3600/2 -9.341850 0.465443 3615.886380 14.492574 -13776.650694 -0.00000612 down 2.000e-08 P1 (1)
3600/3 -9.291265 0.466179 3621.609910 14.640251 -9634.884320 -0.00000044 down 2.500e-07 P1 (1)
3600/4 -9.291537 0.465819 3618.808855 14.681912 -19966.684635 -0.00000269 down 7.880e-07 P1 (1)
4000/1 -9.091100 0.504585 3919.974840 15.052915 14390.887825 0.00001465 up 4.950e-07 P1 (1)
4000/2 -9.117980 0.515502 4004.784620 15.232703 -11313.741830 -0.00000151 down 1.570e-06 P1 (1)
4000/3 -8.974233 0.502805 3906.144370 15.637871 5506.831805 0.00001069 up 5.380e-06 P1 (1)
4000/4 -9.105824 0.514636 3998.058190 15.313775 -14973.384640 0.00000081 up 2.090e-06 P1 (1)
4400/1 -8.540338 0.565820 4395.689455 17.406658 12196.374113 0.00001758 up 1.550e-04 P1 (1)
4400/2 -8.546746 0.571118 4436.846710 17.422604 13138.103052 0.00001319 up 1.500e-04 P1 (1)
4400/3 -8.543699 0.569195 4421.906665 17.558346 10181.649393 0.00001300 up 1.510e-04 P1 (1)
4400/4 -8.532072 0.564317 4384.014385 17.522989 6295.523910 0.00001193 up 1.620e-04 P1 (1)
500/1 -9.899864 0.065161 506.216178 12.813702 322.650655 -0.00000021 down 2.370e-09 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/4927ca2e-9d34-45bb-867f-35d2a217c1af/N15C15Zr30/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/4927ca2e-9d34-45bb-867f-35d2a217c1af/N15C15Zr30/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 12
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 | 1 | 0 | 1
3600 | 4 | 0 | 4
4000 | 3 | 1 | 4
4400 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4095.82 K
Uncertainty = 155.49 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/4927ca2e-9d34-45bb-867f-35d2a217c1af/N15C15Zr30/Dir_lammps/cost_table.out
Collected 72 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 17
Total log files (incl. subruns) = 72
Total wall time = 18:25:51
Total seconds = 66351
Total GPU hours = 18.43
====================================
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 4095.8228558320952
STD_LMP = 155.49422530550757
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -9.21147887
PBE_energy_eV_per_atom = -9.28016470
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -8.60315417
PBE_energy_eV_per_atom = -8.70188046
DH_LMP_raw_PBE = 0.60832470 eV/atom
DH_LMP_PBE = 0.42663772 eV/atom
DH_PBE = 0.39659726 eV/atom
Cp_solid_PBE = 2.20800156e-04 eV/atom/K
Cp_liquid_PBE = 8.26052083e-04 eV/atom/K
Cp_avg_PBE = 3.31200234e-04 eV/atom/K
DeltaT_PBE = 548.57 K
DH_raw_PBE = 0.57828424 eV/atom
MT_PBE = 3807.42733608 K
global _chemical_name MyName
1.0
5.7861118317 0.0000000000 0.0000000000
-0.0000013345 10.0218381882 0.0000000000
-1.9287020748 -3.3406125207 13.6379965366
N C Zr
15 15 30
Direct
0.400000006 0.733332992 0.699999988
0.500000000 0.833333015 0.500000000
0.600000024 0.933332980 0.300000012
0.200000003 0.866666973 0.100000001
0.800000012 0.800000012 0.899999976
0.100000001 0.100000001 0.300000012
0.600000024 0.266667008 0.300000012
0.800000012 0.133332998 0.899999976
0.300000012 0.300000012 0.899999976
0.899999976 0.233333007 0.699999988
0.400000006 0.400000006 0.699999988
0.000000000 0.333332986 0.500000000
0.500000000 0.500000000 0.500000000
0.800000012 0.466666996 0.899999976
0.899999976 0.566667020 0.699999988
0.100000001 0.766667008 0.300000012
0.699999988 0.699999988 0.100000001
0.300000012 0.966666996 0.899999976
0.899999976 0.899999976 0.699999988
0.400000006 0.066666998 0.699999988
0.000000000 0.000000000 0.500000000
0.500000000 0.166666999 0.500000000
0.699999988 0.033333000 0.100000001
0.200000003 0.200000003 0.100000001
0.100000001 0.433333009 0.300000012
0.600000024 0.600000024 0.300000012
0.699999988 0.366667002 0.100000001
0.200000003 0.533333004 0.100000001
0.300000012 0.633333027 0.899999976
0.000000000 0.666666985 0.500000000
0.699999988 0.033333000 0.600000024
0.800000012 0.133332998 0.400000006
0.400000006 0.066666998 0.200000003
0.899999976 0.233333007 0.200000003
0.000000000 0.000000000 0.000000000
0.500000000 0.166666999 0.000000000
0.100000001 0.100000001 0.800000012
0.600000024 0.266667008 0.800000012
0.200000003 0.200000003 0.600000024
0.699999988 0.366667002 0.600000024
0.300000012 0.300000012 0.400000006
0.800000012 0.466666996 0.400000006
0.400000006 0.400000006 0.200000003
0.899999976 0.566667020 0.200000003
0.000000000 0.333332986 0.000000000
0.500000000 0.500000000 0.000000000
0.100000001 0.433333009 0.800000012
0.600000024 0.600000024 0.800000012
0.200000003 0.533333004 0.600000024
0.699999988 0.699999988 0.600000024
0.300000012 0.633333027 0.400000006
0.800000012 0.800000012 0.400000006
0.400000006 0.733332992 0.200000003
0.899999976 0.899999976 0.200000003
0.000000000 0.666666985 0.000000000
0.500000000 0.833333015 0.000000000
0.100000001 0.766667008 0.800000012
0.600000024 0.933332980 0.800000012
0.200000003 0.866666973 0.600000024
0.300000012 0.966666996 0.400000006
No output files have been received yet.