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 -10.807019120000000
0.0000000000000000 10.807019120000000 0.0000000000000000
10.807019120000000 0.0000000000000000 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.807 10.807 10.807 90.000 90.000 90.000
In UNIT-cell, number of atoms: 4 4 14 total: 22
Inverse Matrix is:
0.0000000000000000 -0.0000000000000000 9.2532454037149894E-002
0.0000000000000000 9.2532454037149894E-002 -0.0000000000000000
-9.2532454037149894E-002 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 16 16 56 total: 88
POSCAR_STRCT atoms = 88
Accepted radius = 11 with 88 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/cf507668-5980-41b9-b0fc-07ad94fbe850/La4Zr4O14/Dir_lammps
['La', 'Zr', 'O']
elements: ['La', 'Zr', 'O']
counts: [16, 16, 56]
solid atom IDs: 1:88
liquid atom IDs: 89:176
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 = 8828.891770
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -28286.013900
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -10271.226090
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 8828.891770
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = -614.864983
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0025000000000002
==============================
Iteration 1
Current scale = 1.0025000000000002
Pressure = 21034.524880
New scale = 1.0125000000000002
==============================
Iteration 2
Current scale = 1.0125000000000002
Pressure = -14851.189120
Step reduced to 0.005
New scale = 1.0075000000000003
==============================
Iteration 3
Current scale = 1.0075000000000003
Pressure = 2456.191252
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0075000000000003
==============================
Iteration 1
Current scale = 1.0075000000000003
Pressure = 35970.163900
New scale = 1.0175000000000003
==============================
Iteration 2
Current scale = 1.0175000000000003
Pressure = 4451.427692
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0175000000000003
==============================
Iteration 1
Current scale = 1.0175000000000003
Pressure = 32562.868980
New scale = 1.0275000000000003
==============================
Iteration 2
Current scale = 1.0275000000000003
Pressure = 2722.141158
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/cf507668-5980-41b9-b0fc-07ad94fbe850/La4Zr4O14/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/cf507668-5980-41b9-b0fc-07ad94fbe850/La4Zr4O14/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 = 6620.14 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6622.2152194221053
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 = 48164.814320
New scale = 1.0375000000000003
==============================
Iteration 2
Current scale = 1.0375000000000003
Pressure = 26530.981700
New scale = 1.0475000000000003
==============================
Iteration 3
Current scale = 1.0475000000000003
Pressure = 9362.667130
New scale = 1.0575000000000003
==============================
Iteration 4
Current scale = 1.0575000000000003
Pressure = -835.034850
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/cf507668-5980-41b9-b0fc-07ad94fbe850/La4Zr4O14/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/cf507668-5980-41b9-b0fc-07ad94fbe850/La4Zr4O14/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 4
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 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2050.41 K
Uncertainty = 10775.83 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10776.757452399837
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2400.0000000000000 K
2400, 2400, 1
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1000 ...
Using closest available scale or default: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = 36054.701500
New scale = 1.0375000000000003
==============================
Iteration 2
Current scale = 1.0375000000000003
Pressure = 13943.021000
New scale = 1.0475000000000003
==============================
Iteration 3
Current scale = 1.0475000000000003
Pressure = 191.203600
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/cf507668-5980-41b9-b0fc-07ad94fbe850/La4Zr4O14/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/cf507668-5980-41b9-b0fc-07ad94fbe850/La4Zr4O14/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
2400 | 1 | 0 | 1
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2452.14 K
Uncertainty = 10404.68 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2452.1437833000000 10442.111670211871
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 1 0 1
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
2400, 2400, 4
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1100 ...
Using scale from current temperature folder: 1.0475000000000003
==============================
Iteration 1
Current scale = 1.0475000000000003
Pressure = 3746.042400
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0475000000000003
==============================
Iteration 1
Current scale = 1.0475000000000003
Pressure = 1122.333931
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0475000000000003
==============================
Iteration 1
Current scale = 1.0475000000000003
Pressure = 127.183050
Converged!
Now running full trajectory...
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0575000000000003
==============================
Iteration 1
Current scale = 1.0575000000000003
Pressure = 366.887420
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0575000000000003
==============================
Iteration 1
Current scale = 1.0575000000000003
Pressure = 1811.513960
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0575000000000003
==============================
Iteration 1
Current scale = 1.0575000000000003
Pressure = -4219.436608
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/cf507668-5980-41b9-b0fc-07ad94fbe850/La4Zr4O14/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/cf507668-5980-41b9-b0fc-07ad94fbe850/La4Zr4O14/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 5
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2400 | 3 | 1 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2415.39 K
Uncertainty = 8636.10 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2415.3869889735997 8665.1412194854038
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 3 1 4
2800 0 4 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = 13277.557900
New scale = 1.0375000000000003
==============================
Iteration 2
Current scale = 1.0375000000000003
Pressure = -16342.444090
Step reduced to 0.005
New scale = 1.0325000000000004
==============================
Iteration 3
Current scale = 1.0325000000000004
Pressure = 3348.155620
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = 7209.090780
New scale = 1.0425000000000004
==============================
Iteration 2
Current scale = 1.0425000000000004
Pressure = -19326.375660
Step reduced to 0.005
New scale = 1.0375000000000005
==============================
Iteration 3
Current scale = 1.0375000000000005
Pressure = -6492.770670
New scale = 1.0325000000000006
==============================
Iteration 4
Current scale = 1.0325000000000006
Pressure = 7950.833550
Step reduced to 0.0025
New scale = 1.0350000000000006
==============================
Iteration 5
Current scale = 1.0350000000000006
Pressure = -1176.260189
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0350000000000006
==============================
Iteration 1
Current scale = 1.0350000000000006
Pressure = -6588.575904
Step reduced to 0.005
New scale = 1.0300000000000007
==============================
Iteration 2
Current scale = 1.0300000000000007
Pressure = 3486.864762
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
Wrote /projects/bhin/hqj/sluschi_auto/cf507668-5980-41b9-b0fc-07ad94fbe850/La4Zr4O14/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/cf507668-5980-41b9-b0fc-07ad94fbe850/La4Zr4O14/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 5
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 4 | 0 | 4
2400 | 3 | 1 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2501.86 K
Uncertainty = 179.62 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2500.9981952936332 176.77760846136147
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 3 1 4
2800 0 4 4
current fit
1 2500.9981952936332 176.77760846136147
possibilities:
current fit
0 2500.9981952936332 176.77760846136147
possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 8 MD duplicate(s) at 2400.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
2600, 2600, 4
Adaptive temp step = 100
2600
Start running job (temp, id) 2600 1000 ...
Using closest available scale or default: 1.0475000000000003
==============================
Iteration 1
Current scale = 1.0475000000000003
Pressure = 11457.769790
New scale = 1.0575000000000003
==============================
Iteration 2
Current scale = 1.0575000000000003
Pressure = 3875.238130
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1100 ...
Using scale from current temperature folder: 1.0575000000000003
==============================
Iteration 1
Current scale = 1.0575000000000003
Pressure = -4122.356169
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1200 ...
Using scale from current temperature folder: 1.0575000000000003
==============================
Iteration 1
Current scale = 1.0575000000000003
Pressure = -6479.410249
Step reduced to 0.005
New scale = 1.0525000000000004
==============================
Iteration 2
Current scale = 1.0525000000000004
Pressure = -3061.548790
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1300 ...
Using scale from current temperature folder: 1.0525000000000004
==============================
Iteration 1
Current scale = 1.0525000000000004
Pressure = 1683.377557
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 8
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1400 ...
Using scale from current temperature folder: 1.0475000000000003
==============================
Iteration 1
Current scale = 1.0475000000000003
Pressure = 2121.976170
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1500 ...
Using scale from current temperature folder: 1.0475000000000003
==============================
Iteration 1
Current scale = 1.0475000000000003
Pressure = -3002.326360
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1600 ...
Using scale from current temperature folder: 1.0475000000000003
==============================
Iteration 1
Current scale = 1.0475000000000003
Pressure = 3609.562650
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1700 ...
Using scale from current temperature folder: 1.0475000000000003
==============================
Iteration 1
Current scale = 1.0475000000000003
/projects/bhin/hqj/sluschi_auto/cf507668-5980-41b9-b0fc-07ad94fbe850/La4Zr4O14/Dir_lammps
['La', 'Zr', 'O']
elements: ['La', 'Zr', 'O']
counts: [16, 16, 56]
solid atom IDs: 1:88
liquid atom IDs: 89:176
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/cf507668-5980-41b9-b0fc-07ad94fbe850/La4Zr4O14/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/cf507668-5980-41b9-b0fc-07ad94fbe850/La4Zr4O14/Dir_lammps/summary.out
Collected 22 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 10
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 4 | 0 | 4
2400 | 5 | 2 | 7
2600 | 0 | 4 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2430.29 K
Uncertainty = 48.33 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2430.5608188024039 48.154192143798070
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 5 2 7
2600 0 4 4
2800 0 4 4
current fit
1 2430.5608188024039 48.154192143798070
possibilities:
current fit
0 2430.5608188024039 48.154192143798070
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 -8.939200 0.126425 983.655472 15.198432 272.716715 -0.00000003 down 1.860e-08
1500/1 -8.873771 0.194580 1513.937410 15.368307 7467.285765 -0.00000141 down 8.270e-10
2000/1 -8.787028 0.262003 2038.523765 15.830271 -5287.134721 -0.00001162 down 1.850e-07
2000/2 -8.769935 0.261346 2033.417845 15.585536 11984.548940 -0.00000447 down 2.000e-07
2000/3 -8.774020 0.259692 2020.544290 15.813131 -346.422562 -0.00001633 down 1.710e-07
2000/4 -8.738770 0.256882 1998.683410 15.975923 393.881775 -0.00000312 down 4.860e-08
2400/1 -8.602062 0.309340 2406.831270 16.864605 16.030624 -0.00000218 down 1.660e-07
2400/2 -8.610215 0.308015 2396.520540 16.910020 -10229.607968 -0.00000585 down 6.190e-07
2400/3 -8.665612 0.311479 2423.476135 16.543807 -17479.816970 -0.00001521 down 3.250e-07
2400/4 -8.609400 0.315319 2453.354985 16.983276 -17436.677430 -0.00000553 down 3.340e-06
2400/5 -8.556941 0.311302 2422.096055 17.209747 2591.320790 0.00000100 up 2.420e-07
2400/6 -8.508000 0.305592 2377.670795 17.656488 8558.275371 0.00000898 up 5.940e-06
2400/7 -8.578736 0.302615 2354.507845 17.209892 -7855.739657 -0.00000332 down 2.700e-06
2600/1 -8.450143 0.329708 2565.311540 18.276593 6816.912635 0.00000269 up 2.480e-05
2600/2 -8.486109 0.332566 2587.546895 17.954899 -8226.333756 0.00000031 up 1.720e-05
2600/3 -8.469331 0.337486 2625.821295 18.214427 9144.473109 0.00000249 up 7.660e-06
2600/4 -8.456801 0.334924 2605.894680 18.219429 7304.092894 0.00000573 up 3.450e-05
2800/1 -8.396591 0.363137 2825.401795 18.625665 7154.632887 0.00000838 up 3.830e-05
2800/2 -8.412923 0.355915 2769.208800 18.367141 5344.854405 0.00000309 up 3.840e-05
2800/3 -8.402003 0.354890 2761.235285 18.555211 7046.958469 0.00000536 up 2.550e-05
2800/4 -8.423901 0.359852 2799.842950 18.170242 11468.356140 0.00001020 up 2.820e-05
500/1 -9.009512 0.064411 501.151382 14.925622 41.289034 0.00000002 up 1.250e-09
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/cf507668-5980-41b9-b0fc-07ad94fbe850/La4Zr4O14/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/cf507668-5980-41b9-b0fc-07ad94fbe850/La4Zr4O14/Dir_lammps/summary.out
Collected 22 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 10
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 4 | 0 | 4
2400 | 5 | 2 | 7
2600 | 0 | 4 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2430.10 K
Uncertainty = 48.05 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/cf507668-5980-41b9-b0fc-07ad94fbe850/La4Zr4O14/Dir_lammps/cost_table.out
Collected 66 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 22
Total log files (incl. subruns) = 66
Total wall time = 36:06:49
Total seconds = 130009
Total GPU hours = 36.11
====================================
=== PBE correction ===
N rows with PBE energy = 11
MT_LMP = 2430.09825110043
STD_LMP = 48.04699889951137
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -8.60200227
PBE_energy_eV_per_atom = -8.65172263
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -8.50997358
PBE_energy_eV_per_atom = -8.55660948
DH_LMP_raw_PBE = 0.09202869 eV/atom
DH_LMP_PBE = 0.05213229 eV/atom
DH_PBE = 0.05521674 eV/atom
Cp_solid_PBE = 1.99482031e-04 eV/atom/K
Cp_liquid_PBE = 4.24638494e-04 eV/atom/K
Cp_avg_PBE = 2.99223047e-04 eV/atom/K
DeltaT_PBE = 133.33 K
DH_raw_PBE = 0.09511315 eV/atom
MT_PBE = 2573.87716415 K
La4 Zr4 O14 1.0 -0.0000000000000000 5.4035095599999998 5.4035095599999998 5.4035095599999998 0.0000000000000000 5.4035095599999998 5.4035095599999998 5.4035095599999998 -0.0000000000000000 La Zr O 4 4 14 direct 0.6250000000000000 0.6250000000000000 0.1250000000000000 La 0.6250000000000000 0.1250000000000000 0.6250000000000000 La 0.1250000000000000 0.6250000000000000 0.6250000000000000 La 0.6250000000000000 0.6250000000000000 0.6250000000000000 La 0.1250000000000000 0.1250000000000000 0.6250000000000000 Zr 0.1250000000000000 0.6250000000000000 0.1250000000000000 Zr 0.6250000000000000 0.1250000000000000 0.1250000000000000 Zr 0.1250000000000000 0.1250000000000000 0.1250000000000000 Zr 0.7500000000000000 0.7500000000000000 0.7500000000000000 O 0.5000000000000000 0.5000000000000000 0.5000000000000000 O 0.0430924700000000 0.4569075300000000 0.0430924700000000 O 0.7930924700000000 0.2069075300000000 0.7930924700000000 O 0.0430924700000000 0.0430924700000000 0.4569075300000000 O 0.4569075300000000 0.0430924700000000 0.0430924700000000 O 0.0430924700000000 0.4569075300000000 0.4569075300000000 O 0.4569075300000000 0.4569075300000000 0.0430924700000000 O 0.4569075300000000 0.0430924700000000 0.4569075300000000 O 0.2069075300000000 0.7930924700000000 0.7930924700000000 O 0.7930924700000000 0.2069075300000000 0.2069075300000000 O 0.2069075300000000 0.7930924700000000 0.2069075300000000 O 0.7930924700000000 0.7930924700000000 0.2069075300000000 O 0.2069075300000000 0.2069075300000000 0.7930924700000000 O
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