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 -12.223907040000000
-7.8615569599999997 6.8083052600000000 0.0000000000000000
7.8615569599999988 6.8083052600000000 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
12.224 10.400 10.400 98.213 90.000 90.000
In UNIT-cell, number of atoms: 3 2 total: 5
Inverse Matrix is:
0.0000000000000000 -6.3600633124459377E-002 6.3600633124459377E-002
0.0000000000000000 7.3439715304422185E-002 7.3439715304422185E-002
-8.1806904840467431E-002 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 48 32 total: 80
POSCAR_STRCT atoms = 80
Accepted radius = 11 with 80 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/49dee701-2cc3-4435-99d9-ad732207427f/O3La2/Dir_lammps
['O', 'La']
elements: ['O', 'La']
counts: [48, 32]
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 = 8249.111790
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -17301.107400
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -5482.344216
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 8249.112700
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = 1136.669768
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 = 23921.616500
New scale = 1.0125000000000002
==============================
Iteration 2
Current scale = 1.0125000000000002
Pressure = -1259.646950
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0125000000000002
==============================
Iteration 1
Current scale = 1.0125000000000002
Pressure = 22643.728990
New scale = 1.0225000000000002
==============================
Iteration 2
Current scale = 1.0225000000000002
Pressure = 1453.909476
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0225000000000002
==============================
Iteration 1
Current scale = 1.0225000000000002
Pressure = 17560.919450
New scale = 1.0325000000000002
==============================
Iteration 2
Current scale = 1.0325000000000002
Pressure = 4822.967561
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/49dee701-2cc3-4435-99d9-ad732207427f/O3La2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/49dee701-2cc3-4435-99d9-ad732207427f/O3La2/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 = 6609.91 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6628.0417203428296
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: 1.0325000000000002
==============================
Iteration 1
Current scale = 1.0325000000000002
Pressure = 39970.996830
New scale = 1.0425000000000002
==============================
Iteration 2
Current scale = 1.0425000000000002
Pressure = 29408.979400
New scale = 1.0525000000000002
==============================
Iteration 3
Current scale = 1.0525000000000002
Pressure = 12949.575740
New scale = 1.0625000000000002
==============================
Iteration 4
Current scale = 1.0625000000000002
Pressure = 2955.742450
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/49dee701-2cc3-4435-99d9-ad732207427f/O3La2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/49dee701-2cc3-4435-99d9-ad732207427f/O3La2/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 = 10783.33 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10819.011320010070
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: 1.0325000000000002
==============================
Iteration 1
Current scale = 1.0325000000000002
Pressure = 16638.227821
New scale = 1.0425000000000002
==============================
Iteration 2
Current scale = 1.0425000000000002
Pressure = 8544.567550
New scale = 1.0525000000000002
==============================
Iteration 3
Current scale = 1.0525000000000002
Pressure = -4703.549560
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/49dee701-2cc3-4435-99d9-ad732207427f/O3La2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/49dee701-2cc3-4435-99d9-ad732207427f/O3La2/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 = 10429.14 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2452.1437833000000 10450.583405668802
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: 1.0525000000000002
==============================
Iteration 1
Current scale = 1.0525000000000002
Pressure = -6250.279949
Step reduced to 0.005
New scale = 1.0475000000000003
==============================
Iteration 2
Current scale = 1.0475000000000003
Pressure = -1278.836262
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 = -864.761330
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 = -2676.207200
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: 1.0625000000000002
==============================
Iteration 1
Current scale = 1.0625000000000002
Pressure = 5853.374530
New scale = 1.0725000000000002
==============================
Iteration 2
Current scale = 1.0725000000000002
Pressure = -253.654730
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0725000000000002
==============================
Iteration 1
Current scale = 1.0725000000000002
Pressure = -3471.919410
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0725000000000002
==============================
Iteration 1
Current scale = 1.0725000000000002
Pressure = -924.340236
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/49dee701-2cc3-4435-99d9-ad732207427f/O3La2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/49dee701-2cc3-4435-99d9-ad732207427f/O3La2/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 6
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
2400 | 2 | 2 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2402.54 K
Uncertainty = 9522.24 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2402.5363368000003 9545.4538474692890
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 2 2 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: 1.0325000000000002
==============================
Iteration 1
Current scale = 1.0325000000000002
Pressure = 1621.011109
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0325000000000002
==============================
Iteration 1
Current scale = 1.0325000000000002
Pressure = 3697.223885
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0325000000000002
==============================
Iteration 1
Current scale = 1.0325000000000002
Pressure = 2341.626842
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 /data/qhong7/qhong7/sluschi_auto/49dee701-2cc3-4435-99d9-ad732207427f/O3La2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/49dee701-2cc3-4435-99d9-ad732207427f/O3La2/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 6
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 | 2 | 2 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2411.20 K
Uncertainty = 151.01 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2412.4095401910604 153.38030678267714
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 2 2 4
2800 0 4 4
current fit
1 2412.4095401910604 153.38030678267714
possibilities:
current fit
0 2412.4095401910604 153.38030678267714
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 = 5158.303810
New scale = 1.0575000000000003
==============================
Iteration 2
Current scale = 1.0575000000000003
Pressure = 389.152448
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 = -7630.355358
Step reduced to 0.005
New scale = 1.0525000000000004
==============================
Iteration 2
Current scale = 1.0525000000000004
Pressure = 377.316210
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1200 ...
Using scale from current temperature folder: 1.0525000000000004
==============================
Iteration 1
Current scale = 1.0525000000000004
Pressure = 6822.772790
New scale = 1.0625000000000004
==============================
Iteration 2
Current scale = 1.0625000000000004
Pressure = -3860.886660
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1300 ...
Using scale from current temperature folder: 1.0625000000000004
==============================
Iteration 1
Current scale = 1.0625000000000004
Pressure = -2237.632810
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 = -5674.197576
Step reduced to 0.005
New scale = 1.0425000000000004
==============================
Iteration 2
Current scale = 1.0425000000000004
Pressure = 12092.192180
Step reduced to 0.0025
New scale = 1.0450000000000004
==============================
Iteration 3
Current scale = 1.0450000000000004
Pressure = 5050.827070
New scale = 1.0475000000000003
==============================
Iteration 4
Current scale = 1.0475000000000003
Pressure = -6054.818643
Step reduced to 0.00125
New scale = 1.0462500000000003
==============================
Iteration 5
Current scale = 1.0462500000000003
Pressure = -5252.329359
New scale = 1.0450000000000004
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1500 ...
Using scale from current temperature folder: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = 5664.023420
New scale = 1.0550000000000004
==============================
Iteration 2
Current scale = 1.0550000000000004
Pressure = -10301.761530
Step reduced to 0.005
New scale = 1.0500000000000005
==============================
Iteration 3
Current scale = 1.0500000000000005
Pressure = -750.252250
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1600 ...
Using scale from current temperature folder: 1.0500000000000005
==============================
Iteration 1
Current scale = 1.0500000000000005
Pressure = -6028.309520
Step reduced to 0.005
New scale = 1.0450000000000006
==============================
Iteration 2
Current scale = 1.0450000000000006
Pressure = 2191.762049
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1700 ...
Using scale from current temperature folder: 1.0450000000000006
==============================
Iteration 1
Current scale = 1.0450000000000006
Pressure = 2457.818706
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/49dee701-2cc3-4435-99d9-ad732207427f/O3La2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/49dee701-2cc3-4435-99d9-ad732207427f/O3La2/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 13
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 | 6 | 2 | 8
2600 | 0 | 4 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2438.69 K
Uncertainty = 45.04 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2438.6840977479173 44.979418601617731
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 6 2 8
2600 0 4 4
2800 0 4 4
current fit
1 2438.6840977479173 44.979418601617731
possibilities:
current fit
0 2438.6840977479173 44.979418601617731
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 -8.245874 0.127986 996.368675 17.398089 1178.113867 0.00000004 up 1.310e-08 P1 (1)
1500/1 -8.160332 0.188561 1467.946895 17.898841 2740.179726 0.00000067 up 1.530e-09 P1 (1)
2000/1 -7.995545 0.255655 1990.271770 19.402820 -4146.514270 0.00000381 up 4.090e-07 P1 (1)
2000/2 -8.013014 0.255061 1985.646595 18.838833 9182.238222 0.00000926 up 4.230e-07 P1 (1)
2000/3 -8.044736 0.257515 2004.751520 19.038591 -5722.238346 -0.00000120 down 4.220e-07 P1 (1)
2000/4 -8.003840 0.258323 2011.041940 19.262265 -2185.436029 0.00000378 up 1.720e-07 P1 (1)
2400/1 -7.915858 0.307371 2392.880885 19.903129 1770.487641 0.00000036 up 5.710e-07 P1 (1)
2400/2 -7.898755 0.302949 2358.452690 19.932185 3589.685220 0.00000385 up 4.050e-06 P1 (1)
2400/3 -7.908160 0.309422 2408.845635 20.044455 -1716.316405 0.00000373 up 3.570e-07 P1 (1)
2400/4 -7.892818 0.304009 2366.705415 20.015241 5893.822377 0.00000681 up 8.700e-06 P1 (1)
2400/5 -7.906920 0.306582 2386.738820 19.931019 635.475495 0.00000484 up 7.370e-07 P1 (1)
2400/6 -7.902947 0.311218 2422.828790 20.013427 2447.093946 0.00000358 up 2.400e-06 P1 (1)
2400/7 -7.912874 0.309747 2411.381575 19.927936 771.529600 0.00000552 up 4.580e-07 P1 (1)
2400/8 -7.896803 0.311756 2427.019355 20.145282 -2701.939714 0.00000437 up 1.600e-06 P1 (1)
2600/1 -7.815110 0.331595 2581.465030 20.723810 6866.484985 0.00001082 up 1.590e-05 P1 (1)
2600/2 -7.839125 0.325306 2532.505505 20.378337 6674.937235 0.00000867 up 1.670e-05 P1 (1)
2600/3 -7.810671 0.331509 2580.797280 20.856604 9103.380197 0.00000849 up 2.170e-05 P1 (1)
2600/4 -7.806573 0.335612 2612.734570 21.107845 2695.343636 0.00000619 up 3.130e-05 P1 (1)
2800/1 -7.762892 0.359038 2795.111505 21.307321 7967.668407 0.00000761 up 6.150e-05 P1 (1)
2800/2 -7.749161 0.351422 2735.816310 21.410823 10186.730990 0.00000936 up 5.000e-05 P1 (1)
2800/3 -7.747735 0.362934 2825.440645 21.825429 2449.605237 0.00000356 up 6.170e-05 P1 (1)
2800/4 -7.748150 0.360121 2803.539280 21.855197 5291.878495 0.00000391 up 4.800e-05 P1 (1)
500/1 -8.318163 0.064540 502.440778 16.974884 -1415.280723 0.00000007 up 2.040e-08 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/49dee701-2cc3-4435-99d9-ad732207427f/O3La2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/49dee701-2cc3-4435-99d9-ad732207427f/O3La2/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 13
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 | 6 | 2 | 8
2600 | 0 | 4 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2438.73 K
Uncertainty = 45.11 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/49dee701-2cc3-4435-99d9-ad732207427f/O3La2/Dir_lammps/cost_table.out
Collected 70 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 23
Total log files (incl. subruns) = 70
Total wall time = 15:14:36
Total seconds = 54876
Total GPU hours = 15.24
====================================
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 2438.725554523518
STD_LMP = 45.11046300861949
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -7.89599031
PBE_energy_eV_per_atom = -7.88303773
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -7.84346646
PBE_energy_eV_per_atom = -7.83219467
DH_LMP_raw_PBE = 0.05252385 eV/atom
DH_LMP_PBE = 0.01439932 eV/atom
DH_PBE = 0.01271852 eV/atom
Cp_solid_PBE = 2.25170321e-04 eV/atom/K
Cp_liquid_PBE = 3.46697656e-04 eV/atom/K
Cp_avg_PBE = 2.85933988e-04 eV/atom/K
DeltaT_PBE = 133.33 K
DH_raw_PBE = 0.05084306 eV/atom
MT_PBE = 2154.05883390 K
La2 O3 1.0 3.9307784799999999 0.0000000000000000 0.0000000000000000 -1.9653892399999999 3.4041526300000000 0.0000000000000000 -0.0000000000000000 0.0000000000000000 6.1119535200000001 O La 3 2 direct 0.6666670000000000 0.3333330000000000 0.3541093500000000 O 0.3333330000000000 0.6666670000000000 0.6458906500000000 O -0.0000000000000000 -0.0000000000000000 -0.0000000000000000 O 0.6666670000000000 0.3333330000000000 0.7537643200000000 La 0.3333330000000000 0.6666670000000000 0.2462356800000000 La
No output files have been received yet.