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 -9.4257320000000000
0.0000000000000000 9.4257320000000000 0.0000000000000000
9.4257320000000000 0.0000000000000000 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
9.426 9.426 9.426 90.000 90.000 90.000
In UNIT-cell, number of atoms: 16 16 32 total: 64
Inverse Matrix is:
0.0000000000000000 -0.0000000000000000 0.10609255599459012
0.0000000000000000 0.10609255599459012 -0.0000000000000000
-0.10609255599459012 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 16 16 32 total: 64
POSCAR_STRCT atoms = 64
Accepted radius = 11 with 64 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/d9d8b655-c7c4-490f-bba4-840253271eaf/C16N16Zr32/Dir_lammps
['C', 'N', 'Zr']
elements: ['C', 'N', 'Zr']
counts: [16, 16, 32]
solid atom IDs: 1:64
liquid atom IDs: 65:128
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 = -9553.247620
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 19411.383200
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = 4963.327220
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 = 27459.422300
New scale = 1.0074999999999998
==============================
Iteration 2
Current scale = 1.0074999999999998
Pressure = -30466.346700
Step reduced to 0.005
New scale = 1.0025
==============================
Iteration 3
Current scale = 1.0025
Pressure = -2887.494153
Converged!
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 = 20600.232800
New scale = 1.0125
==============================
Iteration 2
Current scale = 1.0125
Pressure = -33775.282400
Step reduced to 0.005
New scale = 1.0075
==============================
Iteration 3
Current scale = 1.0075
Pressure = -7978.781100
New scale = 1.0025000000000002
==============================
Iteration 4
Current scale = 1.0025000000000002
Pressure = 20599.505300
Step reduced to 0.0025
New scale = 1.0050000000000001
==============================
Iteration 5
Current scale = 1.0050000000000001
Pressure = 6021.288580
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 = 71927.110300
New scale = 1.0175
==============================
Iteration 2
Current scale = 1.0175
Pressure = 30605.371650
New scale = 1.0275
==============================
Iteration 3
Current scale = 1.0275
Pressure = 5528.233889
New scale = 1.0375
==============================
Iteration 4
Current scale = 1.0375
Pressure = -35901.938645
Step reduced to 0.005
New scale = 1.0325000000000002
==============================
Iteration 5
Current scale = 1.0325000000000002
Pressure = -31406.355580
New scale = 1.0275000000000003
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/d9d8b655-c7c4-490f-bba4-840253271eaf/C16N16Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d9d8b655-c7c4-490f-bba4-840253271eaf/C16N16Zr32/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 = 6621.69 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6618.6025357163298
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: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = 62973.079500
New scale = 1.0375000000000003
==============================
Iteration 2
Current scale = 1.0375000000000003
Pressure = 22745.965270
New scale = 1.0475000000000003
==============================
Iteration 3
Current scale = 1.0475000000000003
Pressure = 4239.129100
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/d9d8b655-c7c4-490f-bba4-840253271eaf/C16N16Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d9d8b655-c7c4-490f-bba4-840253271eaf/C16N16Zr32/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 = 9719.39 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9740.2609634561959
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: 1.0475000000000003
==============================
Iteration 1
Current scale = 1.0475000000000003
Pressure = 30284.548300
New scale = 1.0575000000000003
==============================
Iteration 2
Current scale = 1.0575000000000003
Pressure = 19965.414490
New scale = 1.0675000000000003
==============================
Iteration 3
Current scale = 1.0675000000000003
Pressure = -8283.543891
Step reduced to 0.005
New scale = 1.0625000000000004
==============================
Iteration 4
Current scale = 1.0625000000000004
Pressure = 6356.673300
Step reduced to 0.0025
New scale = 1.0650000000000004
==============================
Iteration 5
Current scale = 1.0650000000000004
Pressure = -6583.601185
Step reduced to 0.00125
New scale = 1.0637500000000004
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/d9d8b655-c7c4-490f-bba4-840253271eaf/C16N16Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d9d8b655-c7c4-490f-bba4-840253271eaf/C16N16Zr32/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 = 12754.54 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12763.776010275653
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: 1.0637500000000004
==============================
Iteration 1
Current scale = 1.0637500000000004
Pressure = 14785.596960
New scale = 1.0737500000000004
==============================
Iteration 2
Current scale = 1.0737500000000004
Pressure = 1831.214510
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/d9d8b655-c7c4-490f-bba4-840253271eaf/C16N16Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d9d8b655-c7c4-490f-bba4-840253271eaf/C16N16Zr32/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 = 17725.56 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3690.3093469999999 17754.995385101622
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: 1.0737500000000004
==============================
Iteration 1
Current scale = 1.0737500000000004
Pressure = -24049.562890
Step reduced to 0.005
New scale = 1.0687500000000005
==============================
Iteration 2
Current scale = 1.0687500000000005
Pressure = -6527.542410
New scale = 1.0637500000000006
==============================
Iteration 3
Current scale = 1.0637500000000006
Pressure = 17288.017140
Step reduced to 0.0025
New scale = 1.0662500000000006
==============================
Iteration 4
Current scale = 1.0662500000000006
Pressure = 5917.042180
New scale = 1.0687500000000005
==============================
Iteration 5
Current scale = 1.0687500000000005
Pressure = -2130.215430
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/d9d8b655-c7c4-490f-bba4-840253271eaf/C16N16Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d9d8b655-c7c4-490f-bba4-840253271eaf/C16N16Zr32/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 = 16671.07 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4146.5076458124995 16678.116283210416
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: 1.0687500000000005
==============================
Iteration 1
Current scale = 1.0687500000000005
Pressure = -1433.086380
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1200 ...
Using scale from current temperature folder: 1.0687500000000005
==============================
Iteration 1
Current scale = 1.0687500000000005
Pressure = -177.039730
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1300 ...
Using scale from current temperature folder: 1.0687500000000005
==============================
Iteration 1
Current scale = 1.0687500000000005
Pressure = 6422.308200
New scale = 1.0787500000000005
==============================
Iteration 2
Current scale = 1.0787500000000005
Pressure = -4815.923782
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: 1.0737500000000004
==============================
Iteration 1
Current scale = 1.0737500000000004
Pressure = 18337.242100
New scale = 1.0837500000000004
==============================
Iteration 2
Current scale = 1.0837500000000004
Pressure = -9087.813780
Step reduced to 0.005
New scale = 1.0787500000000005
==============================
Iteration 3
Current scale = 1.0787500000000005
Pressure = -1365.240240
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1200 ...
Using scale from current temperature folder: 1.0787500000000005
==============================
Iteration 1
Current scale = 1.0787500000000005
Pressure = 1817.191830
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1300 ...
Using scale from current temperature folder: 1.0787500000000005
==============================
Iteration 1
Current scale = 1.0787500000000005
Pressure = 5838.829390
New scale = 1.0887500000000006
==============================
Iteration 2
Current scale = 1.0887500000000006
Pressure = -25605.354720
Step reduced to 0.005
New scale = 1.0837500000000007
==============================
Iteration 3
Current scale = 1.0837500000000007
Pressure = -17761.690093
New scale = 1.0787500000000008
==============================
Iteration 4
Current scale = 1.0787500000000008
Pressure = 10558.534720
Step reduced to 0.0025
New scale = 1.0812500000000007
==============================
Iteration 5
Current scale = 1.0812500000000007
Pressure = -5316.335906
Step reduced to 0.00125
New scale = 1.0800000000000007
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/d9d8b655-c7c4-490f-bba4-840253271eaf/C16N16Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d9d8b655-c7c4-490f-bba4-840253271eaf/C16N16Zr32/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 7
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 | 3 | 4
4400 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3731.64 K
Uncertainty = 386.01 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3730.5801910280193 389.21623655500053
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 3 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: 1.0637500000000004
==============================
Iteration 1
Current scale = 1.0637500000000004
Pressure = 15934.172020
New scale = 1.0737500000000004
==============================
Iteration 2
Current scale = 1.0737500000000004
Pressure = -16162.937101
Step reduced to 0.005
New scale = 1.0687500000000005
==============================
Iteration 3
Current scale = 1.0687500000000005
Pressure = -5993.781700
New scale = 1.0637500000000006
==============================
Iteration 4
Current scale = 1.0637500000000006
Pressure = -3931.349290
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0637500000000006
==============================
Iteration 1
Current scale = 1.0637500000000006
Pressure = -9978.540270
Step reduced to 0.005
New scale = 1.0587500000000007
==============================
Iteration 2
Current scale = 1.0587500000000007
Pressure = 14236.347040
Step reduced to 0.0025
New scale = 1.0612500000000007
==============================
Iteration 3
Current scale = 1.0612500000000007
Pressure = -12173.806495
Step reduced to 0.00125
New scale = 1.0600000000000007
==============================
Iteration 4
Current scale = 1.0600000000000007
Pressure = 10068.333187
Step reduced to 0.000625
New scale = 1.0606250000000008
==============================
Iteration 5
Current scale = 1.0606250000000008
Pressure = -3343.954220
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0606250000000008
==============================
Iteration 1
Current scale = 1.0606250000000008
Pressure = 10586.139630
New scale = 1.0706250000000008
==============================
Iteration 2
Current scale = 1.0706250000000008
Pressure = -12241.102040
Step reduced to 0.005
New scale = 1.065625000000001
==============================
Iteration 3
Current scale = 1.065625000000001
Pressure = -17049.904060
New scale = 1.060625000000001
==============================
Iteration 4
Current scale = 1.060625000000001
Pressure = 20601.816940
Step reduced to 0.0025
New scale = 1.063125000000001
==============================
Iteration 5
Current scale = 1.063125000000001
Pressure = -3336.324470
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 /projects/bhin/hqj/sluschi_auto/d9d8b655-c7c4-490f-bba4-840253271eaf/C16N16Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d9d8b655-c7c4-490f-bba4-840253271eaf/C16N16Zr32/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 7
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 | 1 | 3 | 4
4400 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3917.30 K
Uncertainty = 116.44 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3917.2370273591928 117.22153745527335
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 1 3 4
4400 0 4 4
current fit
1 3917.2370273591928 117.22153745527335
possibilities:
current fit
0 3917.2370273591928 117.22153745527335
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 -9.829629 0.128509 1002.019511 13.053763 879.719620 -0.00000025 down 2.350e-09
1500/1 -9.761633 0.194783 1518.773640 13.238188 -4270.153390 0.00000004 up 1.280e-08
2000/1 -9.662151 0.260818 2033.661005 13.302358 27220.209625 -0.00001063 down 5.950e-09
2800/1 -9.542145 0.359380 2802.172920 13.491525 44135.994650 -0.00003028 down 1.570e-07
3600/1 -9.239324 0.462106 3603.158485 14.867846 -23672.462570 -0.00004024 down 2.970e-08
3600/2 -9.274687 0.470222 3666.440325 14.802412 -32934.989860 -0.00004711 down 5.590e-07
3600/3 -9.195800 0.459609 3583.686330 15.185888 -46328.763800 -0.00003869 down 2.820e-07
3600/4 -9.271154 0.469898 3663.915125 14.649223 -9639.927090 -0.00003249 down 1.190e-07
4000/1 -8.957567 0.514732 4013.497885 16.006412 -32328.448250 -0.00002728 down 6.170e-07
4000/2 -8.597318 0.512096 3992.942315 17.090474 9505.120140 0.00001441 up 7.050e-05
4000/3 -8.610842 0.511975 3992.000660 16.807044 16198.520870 0.00001774 up 7.820e-05
4000/4 -8.656933 0.515919 4022.749920 16.126447 41052.309250 0.00004260 up 9.100e-05
4400/1 -8.486948 0.548633 4277.826410 17.428680 11875.981032 0.00001042 up 1.200e-04
4400/2 -8.484262 0.554619 4324.502175 17.503491 8690.938990 0.00001557 up 1.260e-04
4400/3 -8.477375 0.546717 4262.889865 17.491007 11018.326163 0.00001347 up 1.600e-04
4400/4 -8.526119 0.560770 4372.461990 17.393499 18480.003355 0.00000630 up 1.530e-04
500/1 -9.895445 0.064125 499.997163 12.896768 -722.446810 0.00000010 up 2.700e-10
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/d9d8b655-c7c4-490f-bba4-840253271eaf/C16N16Zr32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/d9d8b655-c7c4-490f-bba4-840253271eaf/C16N16Zr32/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 7
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 | 1 | 3 | 4
4400 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3917.25 K
Uncertainty = 116.40 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/d9d8b655-c7c4-490f-bba4-840253271eaf/C16N16Zr32/Dir_lammps/cost_table.out
Collected 75 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 17
Total log files (incl. subruns) = 75
Total wall time = 8:39:34
Total seconds = 31174
Total GPU hours = 8.66
====================================
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 3917.247599273864
STD_LMP = 116.39691366868155
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -9.22157875
PBE_energy_eV_per_atom = -9.31512780
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -8.60848177
PBE_energy_eV_per_atom = -8.73828120
DH_LMP_raw_PBE = 0.61309698 eV/atom
DH_LMP_PBE = 0.52892193 eV/atom
DH_PBE = 0.49267154 eV/atom
Cp_solid_PBE = 2.39089840e-04 eV/atom/K
Cp_liquid_PBE = 2.87004232e-04 eV/atom/K
Cp_avg_PBE = 2.63047036e-04 eV/atom/K
DeltaT_PBE = 320.00 K
DH_raw_PBE = 0.57684660 eV/atom
MT_PBE = 3648.77370534 K
title 1. 0.000000000 0.000000000 -9.425732000 0.000000000 -9.425732000 0.000000000 -9.425732000 0.000000000 0.000000000 C N Zr 16 16 32 Cartesian -7.069299000 -7.069299000 -7.069299000 C -7.069299000 -9.425732000 -9.425732000 C -7.069299000 -2.356433000 -7.069299000 C -7.069299000 -7.069299000 -2.356433000 C -4.712866000 -7.069299000 -9.425732000 C -9.425732000 -7.069299000 -9.425732000 C -4.712866000 -9.425732000 -2.356433000 C -4.712866000 -2.356433000 -9.425732000 C -2.356433000 -9.425732000 -4.712866000 C -2.356433000 -4.712866000 -9.425732000 C -9.425732000 -9.425732000 -2.356433000 C -9.425732000 -2.356433000 -9.425732000 C -7.069299000 -4.712866000 -4.712866000 C -7.069299000 -2.356433000 -2.356433000 C -4.712866000 -4.712866000 -2.356433000 C -9.425732000 -4.712866000 -2.356433000 C -7.069299000 -9.425732000 -4.712866000 N -4.712866000 -9.425732000 -7.069299000 N -9.425732000 -9.425732000 -7.069299000 N -7.069299000 -4.712866000 -9.425732000 N -2.356433000 -9.425732000 -9.425732000 N -4.712866000 -4.712866000 -7.069299000 N -4.712866000 -7.069299000 -4.712866000 N -2.356433000 -7.069299000 -7.069299000 N -2.356433000 -2.356433000 -7.069299000 N -2.356433000 -7.069299000 -2.356433000 N -9.425732000 -4.712866000 -7.069299000 N -9.425732000 -7.069299000 -4.712866000 N -4.712866000 -2.356433000 -4.712866000 N -2.356433000 -4.712866000 -4.712866000 N -2.356433000 -2.356433000 -2.356433000 N -9.425732000 -2.356433000 -4.712866000 N -7.069299000 -9.425732000 -7.069299000 Zr -7.069299000 -7.069299000 -9.425732000 Zr -4.712866000 -9.425732000 -9.425732000 Zr -4.712866000 -7.069299000 -7.069299000 Zr -2.356433000 -9.425732000 -7.069299000 Zr -2.356433000 -7.069299000 -9.425732000 Zr -9.425732000 -9.425732000 -9.425732000 Zr -9.425732000 -7.069299000 -7.069299000 Zr -7.069299000 -4.712866000 -7.069299000 Zr -7.069299000 -2.356433000 -9.425732000 Zr -4.712866000 -4.712866000 -9.425732000 Zr -4.712866000 -2.356433000 -7.069299000 Zr -2.356433000 -4.712866000 -7.069299000 Zr -2.356433000 -2.356433000 -9.425732000 Zr -9.425732000 -4.712866000 -9.425732000 Zr -9.425732000 -2.356433000 -7.069299000 Zr -7.069299000 -9.425732000 -2.356433000 Zr -7.069299000 -7.069299000 -4.712866000 Zr -4.712866000 -9.425732000 -4.712866000 Zr -4.712866000 -7.069299000 -2.356433000 Zr -2.356433000 -9.425732000 -2.356433000 Zr -2.356433000 -7.069299000 -4.712866000 Zr -9.425732000 -9.425732000 -4.712866000 Zr -9.425732000 -7.069299000 -2.356433000 Zr -7.069299000 -4.712866000 -2.356433000 Zr -7.069299000 -2.356433000 -4.712866000 Zr -4.712866000 -4.712866000 -4.712866000 Zr -4.712866000 -2.356433000 -2.356433000 Zr -2.356433000 -4.712866000 -2.356433000 Zr -2.356433000 -2.356433000 -4.712866000 Zr -9.425732000 -4.712866000 -4.712866000 Zr -9.425732000 -2.356433000 -2.356433000 Zr
No output files have been received yet.