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)
=======================================================================================================
*** Generate a supercell from the current unitcell ***
The supercell is:
1.1406710000000000 3.2263060000000001 9.8785059999999980
-10.266045000000000 0.0000000000000000 1.9756980000000022
2.0000000002795559E-006 -9.6789179999999995 3.9514000000000014
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.454 10.454 10.454 85.904 85.904 85.904
In UNIT-cell, number of atoms: 1 1 total: 2
Inverse Matrix is:
1.6859137113518236E-002 -9.5535258219709859E-002 5.6197123711727451E-003
3.5763677785733618E-002 3.9737218482205332E-003 -9.1396107682472458E-002
8.7602791655682244E-002 9.7336435172980292E-003 2.9200930551894086E-002
In SUPER-cell, number of atoms: 26 26 total: 52
====================================================================================================
/projects/bhin/hqj/sluschi_auto/fc27ee4e-02a2-4ea0-b3b4-57bd2f9b9c36/NaCl/Dir_lammps
['Na', 'Cl']
elements: ['Na', 'Cl']
counts: [26, 26]
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 = 22157.848800
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 14890.473200
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 8753.287750
New scale = 1.03
==============================
Iteration 4
Current scale = 1.03
Pressure = 2654.809760
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 = 14876.492530
New scale = 1.04
==============================
Iteration 2
Current scale = 1.04
Pressure = 9858.039310
New scale = 1.05
==============================
Iteration 3
Current scale = 1.05
Pressure = 5031.303370
New scale = 1.06
==============================
Iteration 4
Current scale = 1.06
Pressure = 1836.792760
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 13090.775940
New scale = 1.07
==============================
Iteration 2
Current scale = 1.07
Pressure = 12026.457920
New scale = 1.08
==============================
Iteration 3
Current scale = 1.08
Pressure = 8240.094580
New scale = 1.09
==============================
Iteration 4
Current scale = 1.09
Pressure = 6962.296500
New scale = 1.1
==============================
Iteration 5
Current scale = 1.1
Pressure = 4618.936430
Converged!
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 = 12968.307180
New scale = 1.11
==============================
Iteration 2
Current scale = 1.11
Pressure = 11394.696600
New scale = 1.12
==============================
Iteration 3
Current scale = 1.12
Pressure = 7989.562400
New scale = 1.1300000000000001
==============================
Iteration 4
Current scale = 1.1300000000000001
Pressure = 6956.153470
New scale = 1.1400000000000001
==============================
Iteration 5
Current scale = 1.1400000000000001
Pressure = 6149.720780
New scale = 1.15
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
Wrote /projects/bhin/hqj/sluschi_auto/fc27ee4e-02a2-4ea0-b3b4-57bd2f9b9c36/NaCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/fc27ee4e-02a2-4ea0-b3b4-57bd2f9b9c36/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 = 7602.21 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7605.5283351295066
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: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 6108.964300
New scale = 1.07
==============================
Iteration 2
Current scale = 1.07
Pressure = 3446.519260
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/fc27ee4e-02a2-4ea0-b3b4-57bd2f9b9c36/NaCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/fc27ee4e-02a2-4ea0-b3b4-57bd2f9b9c36/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 = 7620.43 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7627.9885656061633
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: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 309.503786
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/fc27ee4e-02a2-4ea0-b3b4-57bd2f9b9c36/NaCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/fc27ee4e-02a2-4ea0-b3b4-57bd2f9b9c36/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 = 7401.70 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1154.4034420000000 7384.2298827434679
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: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 3306.522760
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1200 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 2500.351854
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1300 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 2386.141433
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: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 3104.055030
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1200 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 3352.021840
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1300 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 3477.368050
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/fc27ee4e-02a2-4ea0-b3b4-57bd2f9b9c36/NaCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/fc27ee4e-02a2-4ea0-b3b4-57bd2f9b9c36/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 = 1187.33 K
Uncertainty = 33.72 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1187.0382499548243 33.709362765605832
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 1187.0382499548243 33.709362765605832
possibilities:
current fit
0 1187.0382499548243 33.709362765605832
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 -3.221771 0.126975 991.862017 27.745886 58.642524 0.00000208 up 3.450e-08
1125/1 -3.195705 0.144157 1126.075810 28.616818 -1214.002747 0.00000177 up 1.130e-06
1125/2 -3.193325 0.143102 1117.830392 28.863282 264.597795 0.00000273 up 1.030e-06
1125/3 -3.188906 0.145873 1139.476170 28.788896 424.836301 0.00000307 up 2.210e-06
1125/4 -3.188167 0.142174 1110.587070 28.770776 1684.426575 0.00000331 up 2.510e-06
1250/1 -3.152060 0.156283 1220.793390 29.635913 2803.904742 0.00000697 up 3.740e-06
1250/2 -3.108233 0.159604 1246.737600 30.378535 8509.259315 0.00001345 up 1.090e-04
1250/3 -3.120859 0.160159 1251.071880 30.414013 7361.633780 0.00001053 up 2.930e-05
1250/4 -3.137894 0.154764 1208.927585 29.816692 5167.166290 0.00000875 up 1.140e-05
1500/1 -3.055289 0.192200 1501.363865 34.067055 5167.877225 0.00000370 up 7.920e-05
2000/1 -2.975685 0.253954 1983.745965 37.643020 4749.561455 0.00000446 up 1.560e-04
500/1 -3.314753 0.063547 496.396241 25.094509 -832.559374 0.00000019 up 3.380e-07
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/fc27ee4e-02a2-4ea0-b3b4-57bd2f9b9c36/NaCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/fc27ee4e-02a2-4ea0-b3b4-57bd2f9b9c36/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 = 1187.19 K
Uncertainty = 33.80 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/fc27ee4e-02a2-4ea0-b3b4-57bd2f9b9c36/NaCl/Dir_lammps/cost_table.out
Collected 39 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 12
Total log files (incl. subruns) = 39
Total wall time = 2:43:39
Total seconds = 9819
Total GPU hours = 2.73
====================================
/projects/bhin/hqj/sluschi_auto/fc27ee4e-02a2-4ea0-b3b4-57bd2f9b9c36/NaCl/Dir_lammps
['Na', 'Cl']
elements: ['Na', 'Cl']
counts: [26, 26]
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/fc27ee4e-02a2-4ea0-b3b4-57bd2f9b9c36/NaCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/fc27ee4e-02a2-4ea0-b3b4-57bd2f9b9c36/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 = 1187.09 K
Uncertainty = 33.83 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1187.1026129995430 33.763995119092094
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 1187.1026129995430 33.763995119092094
possibilities:
current fit
0 1187.1026129995430 33.763995119092094
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: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 2610.848540
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1187 1100 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 3903.696560
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1187 1200 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 2201.176938
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1187 1300 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 3300.917180
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: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 1340.561443
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1500 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 686.834523
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1600 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 1629.610310
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1700 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 1703.873917
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/fc27ee4e-02a2-4ea0-b3b4-57bd2f9b9c36/NaCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/fc27ee4e-02a2-4ea0-b3b4-57bd2f9b9c36/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 = 1200.30 K
Uncertainty = 16.73 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1200.4226029023839 16.780152854383225
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 1200.4226029023839 16.780152854383225
possibilities:
current fit
0 1200.4226029023839 16.780152854383225
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 -3.221771 0.126975 991.862017 27.745886 58.642524 0.00000208 up 3.450e-08
1125/1 -3.195705 0.144157 1126.075810 28.616818 -1214.002747 0.00000177 up 1.130e-06
1125/2 -3.193325 0.143102 1117.830392 28.863282 264.597795 0.00000273 up 1.030e-06
1125/3 -3.188906 0.145873 1139.476170 28.788896 424.836301 0.00000307 up 2.210e-06
1125/4 -3.188167 0.142174 1110.587070 28.770776 1684.426575 0.00000331 up 2.510e-06
1125/5 -3.194419 0.144316 1127.314885 28.567273 517.567192 0.00000267 up 1.390e-06
1125/6 -3.187365 0.140702 1099.088741 28.745938 1339.408579 0.00000212 up 3.800e-07
1125/7 -3.192439 0.143874 1123.861191 28.810901 113.051338 0.00000233 up 1.880e-06
1125/8 -3.197570 0.145569 1137.107940 28.661733 665.958022 0.00000235 up 3.080e-07
1187/1 -3.178544 0.151691 1184.926335 29.062523 815.841555 0.00000445 up 8.940e-07
1187/2 -3.164788 0.149455 1167.456287 29.284837 3064.931487 0.00000684 up 3.370e-06
1187/3 -3.169992 0.149801 1170.164475 29.261449 2391.196645 0.00000576 up 1.230e-06
1187/4 -3.162427 0.150776 1177.775275 29.392296 3264.440076 0.00000475 up 1.110e-06
1250/1 -3.152060 0.156283 1220.793390 29.635913 2803.904742 0.00000697 up 3.740e-06
1250/2 -3.108233 0.159604 1246.737600 30.378535 8509.259315 0.00001345 up 1.090e-04
1250/3 -3.120859 0.160159 1251.071880 30.414013 7361.633780 0.00001053 up 2.930e-05
1250/4 -3.137894 0.154764 1208.927585 29.816692 5167.166290 0.00000875 up 1.140e-05
1500/1 -3.055289 0.192200 1501.363865 34.067055 5167.877225 0.00000370 up 7.920e-05
2000/1 -2.975685 0.253954 1983.745965 37.643020 4749.561455 0.00000446 up 1.560e-04
500/1 -3.314753 0.063547 496.396241 25.094509 -832.559374 0.00000019 up 3.380e-07
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/fc27ee4e-02a2-4ea0-b3b4-57bd2f9b9c36/NaCl/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/fc27ee4e-02a2-4ea0-b3b4-57bd2f9b9c36/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 = 1200.44 K
Uncertainty = 16.77 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/fc27ee4e-02a2-4ea0-b3b4-57bd2f9b9c36/NaCl/Dir_lammps/cost_table.out
Collected 55 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 20
Total log files (incl. subruns) = 55
Total wall time = 4:09:58
Total seconds = 14998
Total GPU hours = 4.17
====================================
=== PBE correction ===
N rows with PBE energy = 16
MT_LMP = 1200.4375020310436
STD_LMP = 16.76709111201543
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -3.17923109
PBE_energy_eV_per_atom = -3.18129339
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -3.13086783
PBE_energy_eV_per_atom = -3.13450194
DH_LMP_raw_PBE = 0.04836327 eV/atom
DH_LMP_PBE = 0.02790594 eV/atom
DH_PBE = 0.02633412 eV/atom
Cp_solid_PBE = 2.13502062e-04 eV/atom/K
Cp_liquid_PBE = 2.14964453e-04 eV/atom/K
Cp_avg_PBE = 2.14233258e-04 eV/atom/K
DeltaT_PBE = 95.49 K
DH_raw_PBE = 0.04679145 eV/atom
MT_PBE = 1132.82225979 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.