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 -10.797829260000000
-6.2341274700000007 8.8163902800000002 0.0000000000000000
8.3121739800000007 5.8775935200000005 -2.0400000000364571E-006
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.798 10.798 10.180 90.000 90.000 90.000
In UNIT-cell, number of atoms: 1 2 total: 3
Inverse Matrix is:
-1.5152625779434516E-008 -5.3469106537282464E-002 8.0203659805923699E-002
-1.0714521205860556E-008 7.5616749368719052E-002 5.6712534598756872E-002
-9.2611206930678952E-002 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 36 72 total: 108
POSCAR_STRCT atoms = 108
Accepted radius = 11 with 108 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/9f52c5ba-f64f-4079-acca-10ab8413f238/ZrO2/Dir_lammps
['Zr', 'O']
elements: ['Zr', 'O']
counts: [36, 72]
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 = 33617.364300
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -8777.227117
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = 10307.626744
Step reduced to 0.0025
New scale = 1.0075
==============================
Iteration 4
Current scale = 1.0075
Pressure = 1449.865372
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0075
==============================
Iteration 1
Current scale = 1.0075
Pressure = 31092.599250
New scale = 1.0175
==============================
Iteration 2
Current scale = 1.0175
Pressure = -12844.304509
Step reduced to 0.005
New scale = 1.0125000000000002
==============================
Iteration 3
Current scale = 1.0125000000000002
Pressure = 7211.357070
Step reduced to 0.0025
New scale = 1.0150000000000001
==============================
Iteration 4
Current scale = 1.0150000000000001
Pressure = -5995.108830
Step reduced to 0.00125
New scale = 1.0137500000000002
==============================
Iteration 5
Current scale = 1.0137500000000002
Pressure = 2686.214067
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0137500000000002
==============================
Iteration 1
Current scale = 1.0137500000000002
Pressure = 35148.602500
New scale = 1.0237500000000002
==============================
Iteration 2
Current scale = 1.0237500000000002
Pressure = -2062.801384
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0237500000000002
==============================
Iteration 1
Current scale = 1.0237500000000002
Pressure = 21839.271550
New scale = 1.0337500000000002
==============================
Iteration 2
Current scale = 1.0337500000000002
Pressure = -8878.169254
Step reduced to 0.005
New scale = 1.0287500000000003
==============================
Iteration 3
Current scale = 1.0287500000000003
Pressure = 11777.030050
Step reduced to 0.0025
New scale = 1.0312500000000002
==============================
Iteration 4
Current scale = 1.0312500000000002
Pressure = 803.495780
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/9f52c5ba-f64f-4079-acca-10ab8413f238/ZrO2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/9f52c5ba-f64f-4079-acca-10ab8413f238/ZrO2/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 = 6635.65 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6617.2971127299024
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: 1.0312500000000002
==============================
Iteration 1
Current scale = 1.0312500000000002
Pressure = 45689.622700
New scale = 1.0412500000000002
==============================
Iteration 2
Current scale = 1.0412500000000002
Pressure = 4099.505620
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/9f52c5ba-f64f-4079-acca-10ab8413f238/ZrO2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/9f52c5ba-f64f-4079-acca-10ab8413f238/ZrO2/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 = 9724.00 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9731.7536934076343
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: 1.0412500000000002
==============================
Iteration 1
Current scale = 1.0412500000000002
Pressure = 52068.604600
New scale = 1.0512500000000002
==============================
Iteration 2
Current scale = 1.0512500000000002
Pressure = 29150.091700
New scale = 1.0612500000000002
==============================
Iteration 3
Current scale = 1.0612500000000002
Pressure = 4897.557810
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/9f52c5ba-f64f-4079-acca-10ab8413f238/ZrO2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/9f52c5ba-f64f-4079-acca-10ab8413f238/ZrO2/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 = 14283.63 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14275.122445498429
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: 1.0412500000000002
==============================
Iteration 1
Current scale = 1.0412500000000002
Pressure = 31031.697100
New scale = 1.0512500000000002
==============================
Iteration 2
Current scale = 1.0512500000000002
Pressure = 6482.268483
New scale = 1.0612500000000002
==============================
Iteration 3
Current scale = 1.0612500000000002
Pressure = -7846.402470
Step reduced to 0.005
New scale = 1.0562500000000004
==============================
Iteration 4
Current scale = 1.0562500000000004
Pressure = -9115.125776
New scale = 1.0512500000000005
==============================
Iteration 5
Current scale = 1.0512500000000005
Pressure = 6005.969980
Step reduced to 0.0025
New scale = 1.0537500000000004
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/9f52c5ba-f64f-4079-acca-10ab8413f238/ZrO2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/9f52c5ba-f64f-4079-acca-10ab8413f238/ZrO2/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 2
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3200 | 0 | 1 | 1
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2889.21 K
Uncertainty = 14394.71 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2889.2136659999996 14385.226187109865
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 0 1 1
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0412500000000002
==============================
Iteration 1
Current scale = 1.0412500000000002
Pressure = 17024.682250
New scale = 1.0512500000000002
==============================
Iteration 2
Current scale = 1.0512500000000002
Pressure = -10871.906500
Step reduced to 0.005
New scale = 1.0462500000000003
==============================
Iteration 3
Current scale = 1.0462500000000003
Pressure = -6070.054370
New scale = 1.0412500000000005
==============================
Iteration 4
Current scale = 1.0412500000000005
Pressure = 8174.667010
Step reduced to 0.0025
New scale = 1.0437500000000004
==============================
Iteration 5
Current scale = 1.0437500000000004
Pressure = 5795.783280
New scale = 1.0462500000000003
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0462500000000003
==============================
Iteration 1
Current scale = 1.0462500000000003
Pressure = -2754.951310
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0462500000000003
==============================
Iteration 1
Current scale = 1.0462500000000003
Pressure = 2222.365960
Converged!
Now running full trajectory...
Completed!
==============================
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.0537500000000004
==============================
Iteration 1
Current scale = 1.0537500000000004
Pressure = -669.420290
Converged!
Now running full trajectory...
/data/qhong7/qhong7/sluschi_auto/9f52c5ba-f64f-4079-acca-10ab8413f238/ZrO2/Dir_lammps
['Zr', 'O']
elements: ['Zr', 'O']
counts: [36, 72]
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 /data/qhong7/qhong7/sluschi_auto/9f52c5ba-f64f-4079-acca-10ab8413f238/ZrO2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/9f52c5ba-f64f-4079-acca-10ab8413f238/ZrO2/Dir_lammps/summary.out
Collected 10 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 2
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 4 | 0 | 4
3200 | 0 | 1 | 1
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2872.24 K
Uncertainty = 9904.01 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2872.2414277833891 9883.4418926408034
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 0 1 1
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.0537500000000004
==============================
Iteration 1
Current scale = 1.0537500000000004
Pressure = 873.109700
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0537500000000004
==============================
Iteration 1
Current scale = 1.0537500000000004
Pressure = 12697.044750
New scale = 1.0637500000000004
==============================
Iteration 2
Current scale = 1.0637500000000004
Pressure = -4944.556500
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0637500000000004
==============================
Iteration 1
Current scale = 1.0637500000000004
Pressure = -7875.919376
Step reduced to 0.005
New scale = 1.0587500000000005
==============================
Iteration 2
Current scale = 1.0587500000000005
Pressure = 585.784010
Converged!
Now running full trajectory...
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
Wrote /data/qhong7/qhong7/sluschi_auto/9f52c5ba-f64f-4079-acca-10ab8413f238/ZrO2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/9f52c5ba-f64f-4079-acca-10ab8413f238/ZrO2/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 9
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 | 4 | 0 | 4
3200 | 1 | 3 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3186.26 K
Uncertainty = 10616.96 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3186.2592651790419 10614.710335819687
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 1 3 4
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
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 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1100 ...
Using scale from current temperature folder: 1.0612500000000002
==============================
Iteration 1
Current scale = 1.0612500000000002
Pressure = 18368.845390
New scale = 1.0712500000000003
==============================
Iteration 2
Current scale = 1.0712500000000003
Pressure = 10195.077140
New scale = 1.0812500000000003
==============================
Iteration 3
Current scale = 1.0812500000000003
Pressure = -4143.081210
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0812500000000003
==============================
Iteration 1
Current scale = 1.0812500000000003
Pressure = -1580.278080
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0812500000000003
==============================
Iteration 1
Current scale = 1.0812500000000003
Pressure = -8982.598950
Step reduced to 0.005
New scale = 1.0762500000000004
==============================
Iteration 2
Current scale = 1.0762500000000004
Pressure = 9034.792700
Step reduced to 0.0025
New scale = 1.0787500000000003
==============================
Iteration 3
Current scale = 1.0787500000000003
Pressure = 11107.632900
New scale = 1.0812500000000003
==============================
Iteration 4
Current scale = 1.0812500000000003
Pressure = 3139.665950
Converged!
Now running full trajectory...
Completed!
==============================
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
Wrote /data/qhong7/qhong7/sluschi_auto/9f52c5ba-f64f-4079-acca-10ab8413f238/ZrO2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/9f52c5ba-f64f-4079-acca-10ab8413f238/ZrO2/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 9
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 | 4 | 0 | 4
3200 | 1 | 3 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3117.03 K
Uncertainty = 115.27 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3117.6373188164621 116.21170096729236
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 1 3 4
3600 0 4 4
current fit
1 3117.6373188164621 116.21170096729236
possibilities:
current fit
0 3117.6373188164621 116.21170096729236
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 -9.325500 0.130012 1010.495719 12.120519 4257.832872 -0.00000098 down 5.600e-08 P1 (1)
1500/1 -9.252278 0.194942 1515.147830 12.374124 2206.929810 -0.00000155 down 4.200e-08
2000/1 -9.159442 0.258485 2009.031200 12.640610 2620.781145 -0.00000139 down 2.010e-07 P1 (1)
2800/1 -8.953443 0.359578 2794.752925 13.514331 1737.536360 0.00000761 up 2.940e-07 P1 (1)
2800/2 -8.965874 0.356690 2772.311595 13.396473 -1770.149588 0.00000315 up 2.700e-07 P1 (1)
2800/3 -8.950155 0.353101 2744.410285 13.472414 -2084.065877 0.00000388 up 1.940e-07 P1 (1)
2800/4 -8.969663 0.358703 2787.954515 13.361978 6903.160262 0.00000129 up 3.660e-07 P1 (1)
3200/1 -8.810069 0.405267 3149.862205 14.132740 22557.109495 0.00001379 up 5.990e-06 P1 (1)
3200/2 -8.848701 0.412896 3209.161590 13.914270 6689.271890 0.00000548 up 1.490e-07 P1 (1)
3200/3 -8.802384 0.407124 3164.296940 14.237608 31322.873110 0.00000614 up 1.740e-05 P1 (1)
3200/4 -8.802958 0.409271 3180.986360 14.410879 26704.585940 0.00001113 up 1.720e-05 P1 (1)
3600/1 -8.702334 0.465979 3621.738700 15.340018 25419.498050 0.00000507 up 3.870e-05 P1 (1)
3600/2 -8.678546 0.460376 3578.192605 16.015567 13727.929705 0.00000327 up 5.990e-05 P1 (1)
3600/3 -8.684930 0.463003 3598.606610 16.063607 15285.068565 0.00000275 up 6.620e-05 P1 (1)
3600/4 -8.686205 0.464314 3608.795545 16.023820 12721.041355 0.00000423 up 5.000e-05 P1 (1)
500/1 -9.391563 0.063421 492.928349 11.922209 -1771.968752 0.00000008 up 2.530e-08 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/9f52c5ba-f64f-4079-acca-10ab8413f238/ZrO2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/9f52c5ba-f64f-4079-acca-10ab8413f238/ZrO2/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 9
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 | 4 | 0 | 4
3200 | 1 | 3 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3117.60 K
Uncertainty = 116.00 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/9f52c5ba-f64f-4079-acca-10ab8413f238/ZrO2/Dir_lammps/cost_table.out
Collected 61 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 16
Total log files (incl. subruns) = 61
Total wall time = 42:59:16
Total seconds = 154756
Total GPU hours = 42.99
====================================
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 3117.603151842224
STD_LMP = 115.9973218506708
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -8.94840843
PBE_energy_eV_per_atom = -9.03852471
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -8.79716157
PBE_energy_eV_per_atom = -8.89638741
DH_LMP_raw_PBE = 0.15124685 eV/atom
DH_LMP_PBE = 0.06751667 eV/atom
DH_PBE = 0.05840712 eV/atom
Cp_solid_PBE = 1.97519671e-04 eV/atom/K
Cp_liquid_PBE = 3.25793981e-04 eV/atom/K
Cp_avg_PBE = 2.61656826e-04 eV/atom/K
DeltaT_PBE = 320.00 K
DH_raw_PBE = 0.14213730 eV/atom
MT_PBE = 2696.96697420 K
Zr1 O2 1.0 3.1170647400000000 0.0000000000000000 1.7996376999999999 1.0390222499999999 2.9387967600000002 1.7996376999999999 -0.0000000000000000 -0.0000000000000000 3.5992764199999998 Zr O 1 2 direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 Zr 0.2500000000000000 0.2500000000000000 0.2500000000000000 O 0.7500000000000000 0.7500000000000000 0.7500000000000000 O
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