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:
-11.407832180000000 -1.6449827100000001 2.8055663500000003
0.99200171999999931 -9.8698962600000009 -5.6113776600000005
3.9679130799999989 -6.5799308400000003 8.4171277300000007
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.862 11.397 11.397 80.406 94.593 94.592
In UNIT-cell, number of atoms: 2 1 1 total: 4
Inverse Matrix is:
-7.9424735126748039E-002 -3.0541820250631754E-003 2.4437456819281771E-002
-2.0263637502508050E-002 -7.0922731258778210E-002 -4.0527275005016114E-002
2.1600849824768616E-002 -5.4002737328154769E-002 7.5603893536040009E-002
In SUPER-cell, number of atoms: 60 30 30 total: 120
POSCAR_STRCT atoms = 120
Accepted radius = 11 with 120 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/c8210f7f-d6e5-48f2-a426-82ac40ed3c54/Zr2CN/Dir_lammps
['Zr', 'C', 'N']
elements: ['Zr', 'C', 'N']
counts: [60, 30, 30]
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 = -9015.317440
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 20338.167800
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = 5488.056208
New scale = 0.9999999999999999
==============================
Iteration 4
Current scale = 0.9999999999999999
Pressure = -9015.317440
Step reduced to 0.00125
New scale = 0.9987499999999999
==============================
Iteration 5
Current scale = 0.9987499999999999
Pressure = -1893.708883
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 = 26079.611700
New scale = 1.0087499999999998
==============================
Iteration 2
Current scale = 1.0087499999999998
Pressure = -31462.582800
Step reduced to 0.005
New scale = 1.00375
==============================
Iteration 3
Current scale = 1.00375
Pressure = -2957.840434
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.00375
==============================
Iteration 1
Current scale = 1.00375
Pressure = 22563.033100
New scale = 1.01375
==============================
Iteration 2
Current scale = 1.01375
Pressure = -28713.585500
Step reduced to 0.005
New scale = 1.00875
==============================
Iteration 3
Current scale = 1.00875
Pressure = -5471.335130
New scale = 1.0037500000000001
==============================
Iteration 4
Current scale = 1.0037500000000001
Pressure = 22563.033100
Step reduced to 0.0025
New scale = 1.00625
==============================
Iteration 5
Current scale = 1.00625
Pressure = 8092.035970
New scale = 1.00875
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.00875
==============================
Iteration 1
Current scale = 1.00875
Pressure = 80338.021700
New scale = 1.01875
==============================
Iteration 2
Current scale = 1.01875
Pressure = 34345.717260
New scale = 1.02875
==============================
Iteration 3
Current scale = 1.02875
Pressure = -8492.262640
Step reduced to 0.005
New scale = 1.0237500000000002
==============================
Iteration 4
Current scale = 1.0237500000000002
Pressure = 12356.849278
Step reduced to 0.0025
New scale = 1.02625
==============================
Iteration 5
Current scale = 1.02625
Pressure = -854.321000
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/c8210f7f-d6e5-48f2-a426-82ac40ed3c54/Zr2CN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/c8210f7f-d6e5-48f2-a426-82ac40ed3c54/Zr2CN/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 = 6621.61 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6607.0907929526957
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 = 75280.939900
New scale = 1.0362500000000001
==============================
Iteration 2
Current scale = 1.0362500000000001
Pressure = 49932.765400
New scale = 1.0462500000000001
==============================
Iteration 3
Current scale = 1.0462500000000001
Pressure = 14767.709600
New scale = 1.0562500000000001
==============================
Iteration 4
Current scale = 1.0562500000000001
Pressure = -6816.022488
Step reduced to 0.005
New scale = 1.0512500000000002
==============================
Iteration 5
Current scale = 1.0512500000000002
Pressure = 3959.406534
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/c8210f7f-d6e5-48f2-a426-82ac40ed3c54/Zr2CN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/c8210f7f-d6e5-48f2-a426-82ac40ed3c54/Zr2CN/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 = 9759.64 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9738.9053543162972
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: 1.0512500000000002
==============================
Iteration 1
Current scale = 1.0512500000000002
Pressure = 33267.233300
New scale = 1.0612500000000002
==============================
Iteration 2
Current scale = 1.0612500000000002
Pressure = 14159.148070
New scale = 1.0712500000000003
==============================
Iteration 3
Current scale = 1.0712500000000003
Pressure = -14715.498540
Step reduced to 0.005
New scale = 1.0662500000000004
==============================
Iteration 4
Current scale = 1.0662500000000004
Pressure = 1422.755220
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/c8210f7f-d6e5-48f2-a426-82ac40ed3c54/Zr2CN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/c8210f7f-d6e5-48f2-a426-82ac40ed3c54/Zr2CN/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 = 14259.07 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14296.838633753825
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: 1.0662500000000004
==============================
Iteration 1
Current scale = 1.0662500000000004
Pressure = -20626.986930
Step reduced to 0.005
New scale = 1.0612500000000005
==============================
Iteration 2
Current scale = 1.0612500000000005
Pressure = -10910.708233
New scale = 1.0562500000000006
==============================
Iteration 3
Current scale = 1.0562500000000006
Pressure = 3542.349590
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/c8210f7f-d6e5-48f2-a426-82ac40ed3c54/Zr2CN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/c8210f7f-d6e5-48f2-a426-82ac40ed3c54/Zr2CN/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 = 13783.11 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3278.7642790000000 13735.414600235439
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: 1.0562500000000006
==============================
Iteration 1
Current scale = 1.0562500000000006
Pressure = 1001.021822
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0562500000000006
==============================
Iteration 1
Current scale = 1.0562500000000006
Pressure = 8816.357190
New scale = 1.0662500000000006
==============================
Iteration 2
Current scale = 1.0662500000000006
Pressure = -19337.286577
Step reduced to 0.005
New scale = 1.0612500000000007
==============================
Iteration 3
Current scale = 1.0612500000000007
Pressure = -11672.706520
New scale = 1.0562500000000008
==============================
Iteration 4
Current scale = 1.0562500000000008
Pressure = -3941.348970
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0562500000000008
==============================
Iteration 1
Current scale = 1.0562500000000008
Pressure = 4346.439623
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: 1.0662500000000004
==============================
Iteration 1
Current scale = 1.0662500000000004
Pressure = -8606.673470
Step reduced to 0.005
New scale = 1.0612500000000005
==============================
Iteration 2
Current scale = 1.0612500000000005
Pressure = 15151.525590
Step reduced to 0.0025
New scale = 1.0637500000000004
==============================
Iteration 3
Current scale = 1.0637500000000004
Pressure = 2953.717330
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0637500000000004
==============================
Iteration 1
Current scale = 1.0637500000000004
Pressure = 2342.613698
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0637500000000004
==============================
Iteration 1
Current scale = 1.0637500000000004
Pressure = 8369.043850
New scale = 1.0737500000000004
==============================
Iteration 2
Current scale = 1.0737500000000004
/projects/bhin/hqj/sluschi_auto/c8210f7f-d6e5-48f2-a426-82ac40ed3c54/Zr2CN/Dir_lammps
['Zr', 'C', 'N']
elements: ['Zr', 'C', 'N']
counts: [60, 30, 30]
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
1000
1500
2000
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/c8210f7f-d6e5-48f2-a426-82ac40ed3c54/Zr2CN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/c8210f7f-d6e5-48f2-a426-82ac40ed3c54/Zr2CN/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 11
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 | 4 | 0 | 4
3600 | 2 | 1 | 3
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3614.36 K
Uncertainty = 9393.66 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3614.3552555808433 9394.7055541552181
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 2 1 3
=== 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
next job: 1 MD duplicate(s) at 4000.0000000000000 K
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0637500000000004
==============================
Iteration 1
Current scale = 1.0637500000000004
Pressure = -915.255700
Converged!
Now running full trajectory...
Completed!
==============================
4000, 4000, 1
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1000 ...
Using closest available scale or default: 1.0637500000000004
==============================
Iteration 1
Current scale = 1.0637500000000004
Pressure = 15212.117300
New scale = 1.0737500000000004
==============================
Iteration 2
Current scale = 1.0737500000000004
Pressure = -10182.870998
Step reduced to 0.005
New scale = 1.0687500000000005
==============================
Iteration 3
Current scale = 1.0687500000000005
Pressure = 5177.473550
Step reduced to 0.0025
New scale = 1.0712500000000005
==============================
Iteration 4
Current scale = 1.0712500000000005
Pressure = 176.549363
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/c8210f7f-d6e5-48f2-a426-82ac40ed3c54/Zr2CN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/c8210f7f-d6e5-48f2-a426-82ac40ed3c54/Zr2CN/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 3
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 | 2 | 2 | 4
4000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3598.50 K
Uncertainty = 11945.95 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3598.5026283531797 11938.852613456882
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 2 2 4
4000 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
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 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 4
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1100 ...
Using scale from current temperature folder: 1.0712500000000005
==============================
Iteration 1
Current scale = 1.0712500000000005
Pressure = -7669.335250
Step reduced to 0.005
New scale = 1.0662500000000006
==============================
Iteration 2
Current scale = 1.0662500000000006
Pressure = 6974.020730
Step reduced to 0.0025
New scale = 1.0687500000000005
==============================
Iteration 3
Current scale = 1.0687500000000005
Pressure = -1412.320580
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 = 2814.674290
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 = 7848.053360
New scale = 1.0787500000000005
==============================
Iteration 2
Current scale = 1.0787500000000005
Pressure = -5353.768951
Step reduced to 0.005
New scale = 1.0737500000000006
==============================
Iteration 3
Current scale = 1.0737500000000006
Pressure = -2374.188742
Converged!
Now running full trajectory...
Completed!
==============================
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 4
Adaptive temp step = 100
4000
Wrote /projects/bhin/hqj/sluschi_auto/c8210f7f-d6e5-48f2-a426-82ac40ed3c54/Zr2CN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/c8210f7f-d6e5-48f2-a426-82ac40ed3c54/Zr2CN/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 6
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 | 2 | 2 | 4
4000 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3608.49 K
Uncertainty = 136.79 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3608.2959597962695 136.07182286226245
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 2 2 4
4000 0 4 4
current fit
1 3608.2959597962695 136.07182286226245
possibilities:
current fit
0 3608.2959597962695 136.07182286226245
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 -9.834215 0.127597 991.260145 12.988636 -1068.357841 0.00000035 up 4.680e-09
1500/1 -9.763880 0.190733 1481.745930 13.183127 -419.950878 0.00000065 up 5.380e-09
2000/1 -9.628901 0.258055 2004.754140 13.409148 17160.213255 -0.00000682 down 2.620e-07
2800/1 -9.527585 0.364852 2834.430255 13.633001 30250.417850 -0.00002786 down 5.180e-07
3200/1 -9.377656 0.421637 3275.574300 14.428668 -18041.589310 -0.00003393 down 8.970e-08
3200/2 -9.403176 0.421494 3274.459460 14.213947 -710.586147 -0.00003053 down 1.550e-07
3200/3 -9.365317 0.411260 3194.956340 14.503534 -21719.695450 -0.00003866 down 3.700e-07
3200/4 -9.346858 0.416666 3236.954540 14.579595 -25413.923500 -0.00003499 down 3.330e-07
3600/1 -8.907582 0.464382 3607.644820 15.983422 177.373445 0.00000567 up 4.900e-05
3600/2 -9.126242 0.467214 3629.652105 15.380537 -24271.454665 -0.00001900 down 5.230e-07
3600/3 -9.064960 0.462929 3596.359620 15.699915 -27592.284260 -0.00001496 down 2.320e-06
3600/4 -8.957493 0.464673 3609.906790 15.941087 -10271.230835 0.00000103 up 8.500e-06
4000/1 -8.652099 0.513214 3987.009940 16.787437 18027.307791 0.00002692 up 1.290e-04
4000/2 -8.672532 0.506399 3934.067310 16.705315 16369.250720 0.00002991 up 7.810e-05
4000/3 -8.660602 0.507775 3944.757615 16.750483 17138.197385 0.00003029 up 1.020e-04
4000/4 -8.641904 0.507065 3939.237760 16.703838 21311.363580 0.00003545 up 9.250e-05
500/1 -9.900396 0.064457 500.744116 12.780761 1443.653794 -0.00000006 down 1.970e-09
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/c8210f7f-d6e5-48f2-a426-82ac40ed3c54/Zr2CN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/c8210f7f-d6e5-48f2-a426-82ac40ed3c54/Zr2CN/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 6
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 | 2 | 2 | 4
4000 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3608.00 K
Uncertainty = 135.32 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/c8210f7f-d6e5-48f2-a426-82ac40ed3c54/Zr2CN/Dir_lammps/cost_table.out
Collected 69 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 17
Total log files (incl. subruns) = 69
Total wall time = 48:16:07
Total seconds = 173767
Total GPU hours = 48.27
====================================
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 3608.0017554360147
STD_LMP = 135.3213040076822
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -9.30531229
PBE_energy_eV_per_atom = -9.36302885
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -8.72924319
PBE_energy_eV_per_atom = -8.79612713
DH_LMP_raw_PBE = 0.57606910 eV/atom
DH_LMP_PBE = 0.39354109 eV/atom
DH_PBE = 0.38437371 eV/atom
Cp_solid_PBE = 2.28160012e-04 eV/atom/K
Cp_liquid_PBE = 6.94613802e-04 eV/atom/K
Cp_avg_PBE = 3.42240018e-04 eV/atom/K
DeltaT_PBE = 533.33 K
DH_raw_PBE = 0.56690172 eV/atom
MT_PBE = 3523.95486917 K
Zr2 C1 N1 1.0 5.4559156599999996 -1.6449827100000001 0.0000612400000000 5.4559156599999996 1.6449827100000001 0.0000612400000000 4.9599148000000000 0.0000000000000000 2.8057500700000002 Zr C N 2 1 1 direct 0.2509327400000000 0.2509327400000000 0.2509327400000000 Zr 0.7490672600000000 0.7490672600000000 0.7490672600000000 Zr -0.0000000000000000 -0.0000000000000000 0.0000000000000000 C 0.5000000000000000 0.5000000000000000 0.5000000000000000 N
No output files have been received yet.