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/4772cfde-d0d6-4854-a22d-25d096d933d7/Zr2CN/Dir_lammps
['Zr', 'C', 'N']
elements: ['Zr', 'C', 'N']
counts: [60, 30, 30]
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 = -8725.446620
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 21123.965500
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = 5789.595181
New scale = 0.9999999999999999
==============================
Iteration 4
Current scale = 0.9999999999999999
Pressure = -8725.446620
Step reduced to 0.00125
New scale = 0.9987499999999999
==============================
Iteration 5
Current scale = 0.9987499999999999
Pressure = -1539.415838
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 = 27016.127700
New scale = 1.0087499999999998
==============================
Iteration 2
Current scale = 1.0087499999999998
Pressure = -32498.579200
Step reduced to 0.005
New scale = 1.00375
==============================
Iteration 3
Current scale = 1.00375
Pressure = -4187.979935
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 = 25556.223500
New scale = 1.01375
==============================
Iteration 2
Current scale = 1.01375
Pressure = -30063.725200
Step reduced to 0.005
New scale = 1.00875
==============================
Iteration 3
Current scale = 1.00875
Pressure = -4289.369050
Converged!
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 = 27498.239700
New scale = 1.01875
==============================
Iteration 2
Current scale = 1.01875
Pressure = -25356.755300
Step reduced to 0.005
New scale = 1.0137500000000002
==============================
Iteration 3
Current scale = 1.0137500000000002
Pressure = -838.440106
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/4772cfde-d0d6-4854-a22d-25d096d933d7/Zr2CN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4772cfde-d0d6-4854-a22d-25d096d933d7/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 = 6627.02 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6620.8513350689236
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: 1.0137500000000002
==============================
Iteration 1
Current scale = 1.0137500000000002
Pressure = 43633.816000
New scale = 1.0237500000000002
==============================
Iteration 2
Current scale = 1.0237500000000002
Pressure = -1973.439430
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/4772cfde-d0d6-4854-a22d-25d096d933d7/Zr2CN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4772cfde-d0d6-4854-a22d-25d096d933d7/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 = 9731.99 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9731.6728394694546
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: 1.0237500000000002
==============================
Iteration 1
Current scale = 1.0237500000000002
Pressure = 92787.826900
New scale = 1.0337500000000002
==============================
Iteration 2
Current scale = 1.0337500000000002
Pressure = 47120.461200
New scale = 1.0437500000000002
==============================
Iteration 3
Current scale = 1.0437500000000002
Pressure = 15197.552860
New scale = 1.0537500000000002
==============================
Iteration 4
Current scale = 1.0537500000000002
Pressure = -15161.826190
Step reduced to 0.005
New scale = 1.0487500000000003
==============================
Iteration 5
Current scale = 1.0487500000000003
Pressure = 110.796075
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/4772cfde-d0d6-4854-a22d-25d096d933d7/Zr2CN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4772cfde-d0d6-4854-a22d-25d096d933d7/Zr2CN/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 = 12767.69 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12781.427716136501
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: 1.0487500000000003
==============================
Iteration 1
Current scale = 1.0487500000000003
Pressure = 68326.262000
New scale = 1.0587500000000003
==============================
Iteration 2
Current scale = 1.0587500000000003
Pressure = 53184.872200
New scale = 1.0687500000000003
==============================
Iteration 3
Current scale = 1.0687500000000003
Pressure = 1808.647040
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/4772cfde-d0d6-4854-a22d-25d096d933d7/Zr2CN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4772cfde-d0d6-4854-a22d-25d096d933d7/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
3600 | 1 | 0 | 1
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3690.31 K
Uncertainty = 17711.73 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3690.3093469999999 17698.193712959306
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: 1.0687500000000003
==============================
Iteration 1
Current scale = 1.0687500000000003
Pressure = -4612.415058
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/4772cfde-d0d6-4854-a22d-25d096d933d7/Zr2CN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4772cfde-d0d6-4854-a22d-25d096d933d7/Zr2CN/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 = 16703.31 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4146.5076458124995 16679.448727976691
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: 1.0687500000000003
==============================
Iteration 1
Current scale = 1.0687500000000003
Pressure = -19184.565203
Step reduced to 0.005
New scale = 1.0637500000000004
==============================
Iteration 2
Current scale = 1.0637500000000004
Pressure = -13333.312091
New scale = 1.0587500000000005
==============================
Iteration 3
Current scale = 1.0587500000000005
Pressure = 28397.003400
Step reduced to 0.0025
New scale = 1.0612500000000005
==============================
Iteration 4
Current scale = 1.0612500000000005
Pressure = 13487.193680
New scale = 1.0637500000000004
==============================
Iteration 5
Current scale = 1.0637500000000004
Pressure = 18496.905400
New scale = 1.0662500000000004
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1200 ...
Using scale from current temperature folder: 1.0662500000000004
==============================
Iteration 1
Current scale = 1.0662500000000004
Pressure = 5435.673352
New scale = 1.0762500000000004
==============================
Iteration 2
Current scale = 1.0762500000000004
Pressure = -28305.004400
Step reduced to 0.005
New scale = 1.0712500000000005
==============================
Iteration 3
Current scale = 1.0712500000000005
Pressure = -5791.337180
New scale = 1.0662500000000006
==============================
Iteration 4
Current scale = 1.0662500000000006
Pressure = -3007.512810
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1300 ...
Using scale from current temperature folder: 1.0662500000000006
==============================
Iteration 1
Current scale = 1.0662500000000006
Pressure = 4579.289370
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: 1.0687500000000003
==============================
Iteration 1
Current scale = 1.0687500000000003
Pressure = 25318.507500
New scale = 1.0787500000000003
==============================
Iteration 2
Current scale = 1.0787500000000003
Pressure = 13544.904380
New scale = 1.0887500000000003
==============================
Iteration 3
Current scale = 1.0887500000000003
Pressure = -1456.914680
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1200 ...
Using scale from current temperature folder: 1.0887500000000003
==============================
Iteration 1
Current scale = 1.0887500000000003
Pressure = -6050.566331
Step reduced to 0.005
New scale = 1.0837500000000004
==============================
Iteration 2
Current scale = 1.0837500000000004
Pressure = -3424.953487
Converged!
Now running full trajectory...
/projects/bhin/hqj/sluschi_auto/4772cfde-d0d6-4854-a22d-25d096d933d7/Zr2CN/Dir_lammps
['Zr', 'C', 'N']
elements: ['Zr', 'C', 'N']
counts: [60, 30, 30]
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/4772cfde-d0d6-4854-a22d-25d096d933d7/Zr2CN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4772cfde-d0d6-4854-a22d-25d096d933d7/Zr2CN/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3600 | 1 | 0 | 1
4000 | 2 | 2 | 4
4400 | 0 | 2 | 2
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4015.58 K
Uncertainty = 17287.81 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4015.5766781719999 17250.270643584685
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 2 2 4
4400 0 2 2
=== 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: 1.0487500000000003
==============================
Iteration 1
Current scale = 1.0487500000000003
Pressure = -2722.440580
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0487500000000003
==============================
Iteration 1
Current scale = 1.0487500000000003
Pressure = 4975.050530
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0487500000000003
==============================
Iteration 1
Current scale = 1.0487500000000003
Pressure = 11419.896909
New scale = 1.0587500000000003
==============================
Iteration 2
Current scale = 1.0587500000000003
Pressure = -32737.782790
Step reduced to 0.005
New scale = 1.0537500000000004
==============================
Iteration 3
Current scale = 1.0537500000000004
Pressure = 496.672730
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
Start running job (temp, id) 4400 1200 ...
Using scale from current temperature folder: 1.0837500000000004
==============================
Iteration 1
Current scale = 1.0837500000000004
Pressure = -4745.455167
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1300 ...
Using scale from current temperature folder: 1.0837500000000004
==============================
Iteration 1
Current scale = 1.0837500000000004
Pressure = -3354.876453
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/4772cfde-d0d6-4854-a22d-25d096d933d7/Zr2CN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4772cfde-d0d6-4854-a22d-25d096d933d7/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
3600 | 4 | 0 | 4
4000 | 2 | 2 | 4
4400 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4007.83 K
Uncertainty = 145.44 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4007.0740511340373 143.88746608805687
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 2 2 4
4400 0 4 4
current fit
1 4007.0740511340373 143.88746608805687
possibilities:
current fit
0 4007.0740511340373 143.88746608805687
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 -9.835761 0.128980 1002.004987 12.984577 -1003.865246 -0.00000023 down 1.800e-08
1500/1 -9.762634 0.189189 1469.753330 13.185669 381.098593 0.00000107 up 1.850e-08
2000/1 -9.689244 0.253803 1971.719035 13.369992 2704.700560 0.00000074 up 2.920e-08
2800/1 -9.528624 0.356237 2767.504235 13.833055 295.405897 0.00000146 up 2.520e-08
3600/1 -9.343253 0.466199 3621.760650 14.301422 11844.897667 -0.00000930 down 1.540e-07
3600/2 -9.277692 0.455196 3536.286315 14.559207 3176.443725 -0.00000520 down 7.450e-08
3600/3 -9.308832 0.466776 3626.242960 14.521464 -1579.783375 -0.00001052 down 1.500e-07
3600/4 -9.276646 0.466176 3621.582500 14.636384 -6123.081611 -0.00001697 down 2.970e-07
4000/1 -9.082182 0.517882 4023.270490 15.356232 -5145.108398 -0.00001388 down 3.240e-07
4000/2 -9.019327 0.520604 4044.417995 15.504925 -2213.372994 0.00000081 up 1.090e-06
4000/3 -8.652470 0.510706 3967.523895 16.858295 9354.853409 0.00002257 up 9.730e-05
4000/4 -8.980022 0.508782 3952.577155 15.596597 3201.161464 0.00000364 up 3.420e-06
4400/1 -8.539900 0.567549 4409.120085 17.409157 12138.511985 0.00002074 up 1.180e-04
4400/2 -8.528237 0.566183 4398.508205 17.616383 8126.254305 0.00001191 up 9.170e-05
4400/3 -8.544249 0.564304 4383.908605 17.566056 4502.170695 0.00001396 up 1.740e-04
4400/4 -8.550843 0.567417 4408.092880 17.585307 5647.183005 0.00000975 up 1.250e-04
500/1 -9.900413 0.064655 502.284223 12.787763 -279.654339 -0.00000020 down 1.480e-09
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/4772cfde-d0d6-4854-a22d-25d096d933d7/Zr2CN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/4772cfde-d0d6-4854-a22d-25d096d933d7/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
3600 | 4 | 0 | 4
4000 | 2 | 2 | 4
4400 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4007.82 K
Uncertainty = 144.54 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/4772cfde-d0d6-4854-a22d-25d096d933d7/Zr2CN/Dir_lammps/cost_table.out
Collected 62 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 17
Total log files (incl. subruns) = 62
Total wall time = 45:51:14
Total seconds = 165074
Total GPU hours = 45.85
====================================
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 4007.8152335602217
STD_LMP = 144.54018822066476
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -9.22847806
PBE_energy_eV_per_atom = -9.29617644
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -8.61309368
PBE_energy_eV_per_atom = -8.70810841
DH_LMP_raw_PBE = 0.61538437 eV/atom
DH_LMP_PBE = 0.43673324 eV/atom
DH_PBE = 0.40941689 eV/atom
Cp_solid_PBE = 2.23313920e-04 eV/atom/K
Cp_liquid_PBE = 5.95552604e-04 eV/atom/K
Cp_avg_PBE = 3.34970879e-04 eV/atom/K
DeltaT_PBE = 533.33 K
DH_raw_PBE = 0.58806803 eV/atom
MT_PBE = 3757.13848851 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
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