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)
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*** Generate a supercell from the current unitcell ***
The supercell is:
-4.5626879999999996 6.4526120000000002 -7.9028039999999997
-9.1253720000000005 -6.4526120000000002 -3.9999999970063982E-006
-4.5626879999999996 6.4526120000000002 7.9028039999999997
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.176 11.176 11.176 90.000 90.000 90.000
In UNIT-cell, number of atoms: 1 1 total: 2
Inverse Matrix is:
-3.6528167390066146E-002 -7.3056371757575594E-002 -3.6528204367509441E-002
5.1658672331042675E-002 -5.1658681901504230E-002 5.1658646184028587E-002
-6.3268682862437184E-002 0.0000000000000000 6.3268682862437184E-002
In SUPER-cell, number of atoms: 32 32 total: 64
====================================================================================================
/projects/bhin/hqj/sluschi_auto/26d6dc60-9c60-4225-a3c4-01258b3e45ca/NaCl/Dir_lammps
['Na', 'Cl']
elements: ['Na', 'Cl']
counts: [32, 32]
Original Tm = 1000.0
New temp = 500
New temp_end = 2000
500, 2000, 1
Adaptive temp step = 500
Start running job (temp, id) 500 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 22435.478100
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 15308.315800
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 8604.906850
New scale = 1.03
==============================
Iteration 4
Current scale = 1.03
Pressure = 2977.598380
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 13492.633640
New scale = 1.04
==============================
Iteration 2
Current scale = 1.04
Pressure = 8379.340240
New scale = 1.05
==============================
Iteration 3
Current scale = 1.05
Pressure = 4273.229600
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 19667.225200
New scale = 1.06
==============================
Iteration 2
Current scale = 1.06
Pressure = 17077.727510
New scale = 1.07
==============================
Iteration 3
Current scale = 1.07
Pressure = 12600.134020
New scale = 1.08
==============================
Iteration 4
Current scale = 1.08
Pressure = 9256.835600
New scale = 1.09
==============================
Iteration 5
Current scale = 1.09
Pressure = 8633.227000
New scale = 1.1
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.1
==============================
Iteration 1
Current scale = 1.1
Pressure = 15014.001550
New scale = 1.11
==============================
Iteration 2
Current scale = 1.11
Pressure = 13191.826100
New scale = 1.12
==============================
Iteration 3
Current scale = 1.12
Pressure = 10228.397030
New scale = 1.1300000000000001
==============================
Iteration 4
Current scale = 1.1300000000000001
Pressure = 8030.923130
New scale = 1.1400000000000001
==============================
Iteration 5
Current scale = 1.1400000000000001
Pressure = 6666.398670
New scale = 1.15
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
Wrote /projects/bhin/hqj/sluschi_auto/26d6dc60-9c60-4225-a3c4-01258b3e45ca/NaCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/26d6dc60-9c60-4225-a3c4-01258b3e45ca/NaCl/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 2
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1007.98 K
Uncertainty = 7606.36 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7602.8660959958352
500 1 0 1
1000 1 0 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1250.0000000000000 K
1250, 1250, 1
Adaptive temp step = 100
Start running job (temp, id) 1250 1000 ...
Using closest available scale or default: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 12740.203640
New scale = 1.06
==============================
Iteration 2
Current scale = 1.06
Pressure = 10110.253080
New scale = 1.07
==============================
Iteration 3
Current scale = 1.07
Pressure = 6122.086740
New scale = 1.08
==============================
Iteration 4
Current scale = 1.08
Pressure = 3609.754870
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/26d6dc60-9c60-4225-a3c4-01258b3e45ca/NaCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/26d6dc60-9c60-4225-a3c4-01258b3e45ca/NaCl/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 3
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1007.98 K
Uncertainty = 7603.80 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7603.3203233503264
500 1 0 1
1000 1 0 1
1250 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1125.0000000000000 K
1125, 1125, 1
Adaptive temp step = 100
Start running job (temp, id) 1125 1000 ...
Using closest available scale or default: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = -1643.723542
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/26d6dc60-9c60-4225-a3c4-01258b3e45ca/NaCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/26d6dc60-9c60-4225-a3c4-01258b3e45ca/NaCl/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 3
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1125 | 1 | 0 | 1
1250 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1154.40 K
Uncertainty = 7382.94 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1154.4034420000000 7395.7284347800532
500 1 0 1
1000 1 0 1
1125 1 0 1
1250 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
1125, 1125, 4
Adaptive temp step = 100
Start running job (temp, id) 1125 1100 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = -806.812752
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1200 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = -1400.015161
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1300 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = -861.885444
Converged!
Now running full trajectory...
Completed!
==============================
1250, 1250, 4
Adaptive temp step = 100
Start running job (temp, id) 1250 1100 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 3291.469890
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1200 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 849.990422
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1300 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 821.554626
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/26d6dc60-9c60-4225-a3c4-01258b3e45ca/NaCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/26d6dc60-9c60-4225-a3c4-01258b3e45ca/NaCl/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
1125 | 4 | 0 | 4
1250 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1186.94 K
Uncertainty = 33.83 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1186.9910862206389 33.750678592669260
500 1 0 1
1000 1 0 1
1125 4 0 4
1250 0 4 4
1500 0 1 1
2000 0 1 1
current fit
1 1186.9910862206389 33.750678592669260
possibilities:
current fit
0 1186.9910862206389 33.750678592669260
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 -3.219919 0.126204 984.042815 27.878523 -456.630938 0.00000335 up 5.340e-08
1125/1 -3.191817 0.144148 1123.956495 28.681981 846.441051 0.00000108 up 1.170e-06
1125/2 -3.188750 0.142589 1111.805950 28.825041 75.561532 0.00000115 up 5.960e-08
1125/3 -3.191771 0.144025 1122.995665 28.793073 -273.484702 0.00000133 up 8.500e-09
1125/4 -3.192524 0.144439 1126.226755 28.813874 748.617825 0.00000139 up 4.860e-07
1250/1 -3.112258 0.158129 1232.970675 30.588167 8070.168880 0.00001162 up 4.070e-05
1250/2 -3.108077 0.158055 1232.397415 30.205079 8926.337660 0.00001535 up 4.070e-05
1250/3 -3.117752 0.156032 1216.622655 30.117765 7135.975620 0.00001228 up 2.340e-05
1250/4 -3.117931 0.154043 1201.113920 30.456507 6121.687430 0.00000991 up 2.640e-05
1500/1 -3.048920 0.190979 1489.111000 34.443982 5174.881489 0.00000345 up 1.300e-04
2000/1 -2.971542 0.255359 1991.099355 37.784223 6072.860959 0.00000413 up 2.160e-04
500/1 -3.314743 0.063190 492.705170 25.111956 -787.728532 0.00000036 up 1.000e-08
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/26d6dc60-9c60-4225-a3c4-01258b3e45ca/NaCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/26d6dc60-9c60-4225-a3c4-01258b3e45ca/NaCl/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
1125 | 4 | 0 | 4
1250 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1187.06 K
Uncertainty = 33.91 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/26d6dc60-9c60-4225-a3c4-01258b3e45ca/NaCl/cost_table.out
Collected 12 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 6
Total log files (incl. subruns) = 12
Total wall time = 2:22:52
Total seconds = 8572
Total GPU hours = 2.38
====================================
Wrote /projects/bhin/hqj/sluschi_auto/26d6dc60-9c60-4225-a3c4-01258b3e45ca/NaCl/Dir_lammps/cost_table.out
Collected 40 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 12
Total log files (incl. subruns) = 40
Total wall time = 3:33:09
Total seconds = 12789
Total GPU hours = 3.55
====================================
/projects/bhin/hqj/sluschi_auto/26d6dc60-9c60-4225-a3c4-01258b3e45ca/NaCl/Dir_lammps
['Na', 'Cl']
elements: ['Na', 'Cl']
counts: [32, 32]
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/26d6dc60-9c60-4225-a3c4-01258b3e45ca/NaCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/26d6dc60-9c60-4225-a3c4-01258b3e45ca/NaCl/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
1125 | 4 | 0 | 4
1250 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1187.05 K
Uncertainty = 33.81 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1187.1399301284860 33.781713918959845
500 1 0 1
1000 1 0 1
1125 4 0 4
1250 0 4 4
1500 0 1 1
2000 0 1 1
current fit
1 1187.1399301284860 33.781713918959845
possibilities:
current fit
0 1187.1399301284860 33.781713918959845
possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1187.5000000000000 K
next job: 8 MD duplicate(s) at 1125.0000000000000 K
1125, 1125, 4
Adaptive temp step = 100
1125
1250, 1250, 4
Adaptive temp step = 100
1250
1187, 1187, 4
Adaptive temp step = 100
1187
Start running job (temp, id) 1187 1000 ...
Using closest available scale or default: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = -1097.875203
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1187 1100 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 95.274697
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1187 1200 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 991.026625
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1187 1300 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 89.985571
Converged!
Now running full trajectory...
Completed!
==============================
1125, 1125, 8
Adaptive temp step = 100
1125
Start running job (temp, id) 1125 1400 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 79.854336
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1500 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 652.551075
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1600 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = -60.090101
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1700 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = -707.632327
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/26d6dc60-9c60-4225-a3c4-01258b3e45ca/NaCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/26d6dc60-9c60-4225-a3c4-01258b3e45ca/NaCl/Dir_lammps/summary.out
Collected 20 folders
Wrote phase_pred.csv
Label counts:
solid = 13
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1125 | 8 | 0 | 8
1187 | 3 | 1 | 4
1250 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1200.36 K
Uncertainty = 16.75 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1200.4218078796332 16.702479505327371
500 1 0 1
1000 1 0 1
1125 8 0 8
1187 3 1 4
1250 0 4 4
1500 0 1 1
2000 0 1 1
current fit
1 1200.4218078796332 16.702479505327371
possibilities:
current fit
0 1200.4218078796332 16.702479505327371
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 -3.219919 0.126204 984.042815 27.878523 -456.630938 0.00000335 up 5.340e-08
1125/1 -3.191817 0.144148 1123.956495 28.681981 846.441051 0.00000108 up 1.170e-06
1125/2 -3.188750 0.142589 1111.805950 28.825041 75.561532 0.00000115 up 5.960e-08
1125/3 -3.191771 0.144025 1122.995665 28.793073 -273.484702 0.00000133 up 8.500e-09
1125/4 -3.192524 0.144439 1126.226755 28.813874 748.617825 0.00000139 up 4.860e-07
1125/5 -3.184918 0.145121 1131.542050 28.954204 778.817452 0.00000258 up 1.010e-06
1125/6 -3.188409 0.142793 1113.395806 28.711647 1664.701165 0.00000188 up 7.150e-07
1125/7 -3.186214 0.142949 1114.612451 28.866754 293.264314 0.00000183 up 7.500e-07
1125/8 -3.192374 0.144241 1124.685150 28.832388 58.366930 0.00000083 up 1.010e-06
1187/1 -3.177083 0.153427 1196.311190 29.259559 478.761704 0.00000217 up 1.300e-06
1187/2 -3.154652 0.151622 1182.233110 29.630245 4936.102730 0.00000545 up 1.710e-05
1187/3 -3.170792 0.151713 1182.941885 29.454742 539.720256 0.00000342 up 1.840e-08
1187/4 -3.175983 0.153078 1193.587245 29.247706 1529.872518 0.00000319 up 5.130e-07
1250/1 -3.112258 0.158129 1232.970675 30.588167 8070.168880 0.00001162 up 4.070e-05
1250/2 -3.108077 0.158055 1232.397415 30.205079 8926.337660 0.00001535 up 4.070e-05
1250/3 -3.117752 0.156032 1216.622655 30.117765 7135.975620 0.00001228 up 2.340e-05
1250/4 -3.117931 0.154043 1201.113920 30.456507 6121.687430 0.00000991 up 2.640e-05
1500/1 -3.048920 0.190979 1489.111000 34.443982 5174.881489 0.00000345 up 1.300e-04
2000/1 -2.971542 0.255359 1991.099355 37.784223 6072.860959 0.00000413 up 2.160e-04
500/1 -3.314743 0.063190 492.705170 25.111956 -787.728532 0.00000036 up 1.000e-08
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/26d6dc60-9c60-4225-a3c4-01258b3e45ca/NaCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/26d6dc60-9c60-4225-a3c4-01258b3e45ca/NaCl/Dir_lammps/summary.out
Collected 20 folders
Wrote phase_pred.csv
Label counts:
solid = 13
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1125 | 8 | 0 | 8
1187 | 3 | 1 | 4
1250 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1200.31 K
Uncertainty = 16.71 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/26d6dc60-9c60-4225-a3c4-01258b3e45ca/NaCl/Dir_lammps/cost_table.out
Collected 56 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 20
Total log files (incl. subruns) = 56
Total wall time = 5:18:33
Total seconds = 19113
Total GPU hours = 5.31
====================================
=== PBE correction ===
N rows with PBE energy = 16
MT_LMP = 1200.310293361105
STD_LMP = 16.709525020317557
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -3.18349824
PBE_energy_eV_per_atom = -3.18539264
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -3.10772123
PBE_energy_eV_per_atom = -3.11110657
DH_LMP_raw_PBE = 0.07577700 eV/atom
DH_LMP_PBE = 0.05655816 eV/atom
DH_PBE = 0.05506722 eV/atom
Cp_solid_PBE = 2.11729000e-04 eV/atom/K
Cp_liquid_PBE = 1.90798303e-04 eV/atom/K
Cp_avg_PBE = 2.01263652e-04 eV/atom/K
DeltaT_PBE = 95.49 K
DH_raw_PBE = 0.07428607 eV/atom
MT_PBE = 1168.66889711 K
Na1 Cl1 1.0 3.4220150000000000 0.0000000000000000 1.9757019999999992 1.1406710000000000 3.2263060000000001 1.9757019999999992 0.0000000000000000 0.0000000000000000 3.9514019999999999 Na Cl 1 1 direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 Na 0.5000000000000000 0.5000000000000000 0.5000000000000000 Cl
No output files have been received yet.